lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N#Cc1ccc(-c2ccc(CO[C@H]3CO[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)cc2)cc1
InChIKey: YYSNAOKIQYUINS-XNTOXWQXSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Displacement of fluorescent tracer 3'-chloro-N-(2-(3-(3',6'-dihydroxy-3-oxo-3H-spiro[isobenzofuran-1,9'-xanthen]-5-yl)thioureido)ethyl)-4'-(alpha-D-mannopyranosyloxy)biphenyl-4-carboxamide from Escherichia coli F18 full-length FimH expressed in Escherichia coli HM125 assessed as dissociation constant incubated for 24 hrs by competitive binding based fluorescence polarization assay
Measurement: Kd = 63130 nM (pChEMBL 4.199999809265137)
Descriptors: MW 385.42, ALogP 0.58, HBA 7, HBD 4, PSA 123.17, QED 0.59
Compound (SMILES): CC(C)(C)c1ccc(N(C(=O)c2ccco2)[C@@H](C(=O)NC2CCCC2)c2cccnc2)cc1
InChIKey: VNOUKGOBWQZPOV-XMMPIXPASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.56, ALogP 5.42, HBA 4, HBD 1, PSA 75.44, QED 0.55
Compound (SMILES): Cc1nc(/N=N/c2ccc(S(=O)(=O)O)cc2S(=O)(=O)O)c(COP(=O)(O)O)c(C=O)c1C
InChIKey: ZCFMMINHJVICPU-ISLYRVAYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 509.41, ALogP 2.03, HBA 10, HBD 4, PSA 230.18, QED 0.17
Compound (SMILES): COCCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc(OC)c(OC)c5)c4c3)cc2)CC1
InChIKey: WEFWHWXSNIFKCJ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 472.59, ALogP 4.68, HBA 6, HBD 1, PSA 62.85, QED 0.4
Compound (SMILES): CCCCC#Cc1nc2c(N)nc(-c3ccco3)nc2n1[C@@H]1OC[C@@H](O)[C@H]1O
InChIKey: MYHYECFOCSQRBC-PRIMNGNOSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of radioligand R-PIA from human adenosine A1 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 94.7 nM (pChEMBL 7.019999980926514)
Descriptors: MW 383.41, ALogP 1.46, HBA 9, HBD 3, PSA 132.45, QED 0.46
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n1-c1cccc(-c2ncc(C#N)cn2)n1
InChIKey: RJOLTVIKTRWZIY-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of human Wee1 (215 to 647 residues) using polyornithine/tyrosine (4:1) as substrate incubated for 5 mins in presence of ATP by micro beta plate reader analysis
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 545.61, ALogP 2.99, HBA 12, HBD 1, PSA 133.68, QED 0.3
Compound (SMILES): CCn1nncc1Cn1c(=O)[nH]/c(=N\c2cc3cn(C)nc3cc2Cl)n(Cc2cc(F)c(F)cc2F)c1=O
InChIKey: PNTFKAVUGOMNLL-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 2019-nCoV-2 3CLp using fluorescent substrate by FRET assay
Measurement: IC50 = 123.2 nM (pChEMBL 6.909999847412109)
Descriptors: MW 545.91, ALogP 2.24, HBA 10, HBD 1, PSA 120.68, QED 0.33
Compound (SMILES): CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2ccc(-c3ccc(NC(=O)c4cccnc4)cc3)cc2)n1
InChIKey: XIPKLUVSTOVOJP-RXFWQSSRSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 462.7 nM (pChEMBL 6.329999923706055)
Descriptors: MW 522.61, ALogP 5.95, HBA 7, HBD 2, PSA 109.34, QED 0.29
Compound (SMILES): CCN1C(=O)/C(=C\c2ccc(F)cc2)S/C1=N/c1ccc(S(N)(=O)=O)cc1
InChIKey: SIBLSPCSUDHAGB-FGVWYHQHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-NPG as substrate preincubated with compound followed by substrate addition by absorbance based analysis
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 405.48, ALogP 3.1, HBA 5, HBD 1, PSA 92.83, QED 0.79
Compound (SMILES): Cc1cc(CN2CCN(c3cnc(C(F)(F)F)nc3)CC2)cc(C)c1OC(C)(C)C(=O)O
InChIKey: FRZXYGPWRHWMCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at human PPARalpha transfected in African green monkey COS-7 cells co-transfected with pGL4.35 and pBIND reporter gene plasmid assessed as receptor transactivation incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 452.48, ALogP 3.68, HBA 6, HBD 1, PSA 78.79, QED 0.72
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1C#N)c1cn(-c2cccnc2)c2cc(Cl)cnc12
InChIKey: VJANIOXYVBRDKG-JTQLQIEISA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 405.85, ALogP 3.07, HBA 9, HBD 3, PSA 144.35, QED 0.47
Compound (SMILES): C[C@H]1CCCOc2ncc(-c3ccncc3)cc2C(=O)Nc2cccc(n2)-c2nncn21
InChIKey: FTWIOZMBZSUXSP-HNNXBMFYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of ASK1 (unknown origin) incubated for 2 hrs
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 427.47, ALogP 3.78, HBA 8, HBD 1, PSA 107.71, QED 0.49
Compound (SMILES): CCNc1cc(-c2ccc(Cc3nc4c(C(N)=O)cccc4[nH]3)cc2)cc(C(=O)NCc2c(C)cc(C)[nH]c2=O)c1C
InChIKey: IDPGJHVLYQZEPJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Binding affinity to EZH2 (unknown origin) in PRC2 complex assessed as dissociation constant
Measurement: Kd = 794.2 nM (pChEMBL 6.099999904632568)
Descriptors: MW 562.67, ALogP 4.89, HBA 5, HBD 5, PSA 145.76, QED 0.17
Compound (SMILES): O=C1Cc2ccc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)cc2N1
InChIKey: OWTNKPKELCVELT-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 10.69 nM (pChEMBL 7.96999979019165)
Descriptors: MW 392.42, ALogP 3.42, HBA 6, HBD 1, PSA 85.07, QED 0.51
Compound (SMILES): C[C@@H]1COCCN1c1nc(-c2ccc3nccn3c2)nc2c1ccn2S(C)(=O)=O
InChIKey: OCEQHKBPNGJNJX-CYBMUJFWSA-N
Target: ATR/ATRIP (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WXE1
Assay: Inhibition of ATR/ATRIP (unknown origin) using 5-FAM-AK-17 as substrate preincubated with compound for 10 mins followed by ATP addition and measured after 240 mins by mobility shift assay
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 412.48, ALogP 1.78, HBA 9, HBD 0, PSA 94.62, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@@H](C)NC(=O)[C@H]2C[C@H](O)CN2C(=O)[C@H](NC(=O)COCCOCCOCCNC(=O)c2ccc(C(=O)N3CCC(CCCCNC(=O)/C=C/c4cccnc4)CC3)cc2)C(C)(C)C)cc1
InChIKey: USOZUDKPZDDZBP-ZEXVUJQVSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) catalytic activity using PRPP as substrate incubated for 60 mins in presence of ATP by absorbance based microtiter plate reader analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1051.32
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCOCCOCCOCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: OGYQJSJBWFPBNJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 949.3, ALogP 1.67, HBA 17, HBD 3, PSA 243.95, QED 0.06
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](NC(=O)C2(C#N)CC2)C(C)(C)C)cc1F
InChIKey: GWPXWMDKBWUEDW-AGHHOFFYSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 541.65, ALogP 2.67, HBA 7, HBD 3, PSA 135.42, QED 0.49
Compound (SMILES): NCCOCCNC(=O)[C@@H]1CCNC(=O)/C=C/C(=O)N2CCC[C@](Cc3ccccc3)(C2)C(=O)N[C@@H](Cc2ccc(-c3ccccc3)cc2)C(=O)NCc2ccccc2CC(=O)N1
InChIKey: IVPJOZJMDMPIBO-RSRLQWHCSA-N
Target: Peptidyl-prolyl cis-trans isomerase E (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNP9
Assay: Inhibition of CypE (unknown origin) expressed in Escherichia coli BL21(DE3) by FLIPR based Chymotrypsin coupled prolyl-isomerase assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 856.04, ALogP 2.74, HBA 8, HBD 6, PSA 201.06, QED 0.12
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(N)=O)C1CCCC1
InChIKey: IFBBMGJNWPIWJK-XPGKHFPBSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 520.63, ALogP 1.52, HBA 5, HBD 4, PSA 141.83, QED 0.4
Compound (SMILES): N#Cc1cnn2c(NC3CC3)cc(Nc3cccc(-n4cnnn4)c3)nc12
InChIKey: FTBZEUPFWASBTB-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha' (SINGLE PROTEIN), Homo sapiens
UniProt: P19784
Assay: Inhibition of NLuc-fused CSNK2A2 (unknown origin) expressed in HEK293 cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 358.37, ALogP 1.89, HBA 10, HBD 2, PSA 121.64, QED 0.55
Compound (SMILES): Cc1ccc(NCc2ccc(C(=O)O)o2)cc1-c1noc(C(C)c2cccc3ccccc23)n1
InChIKey: GCEKEPPABWEXBE-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV2 PLpro using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 20 sec shaking for 30 mins by time-resolved fluorescence assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 453.5, ALogP 6.25, HBA 6, HBD 2, PSA 101.39, QED 0.3
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)Nc3nnc(SCc4ccc(Br)cc4)s3)cc2)S1
InChIKey: DXHJRTGPDHCSPI-OQLLNIDSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B (unknown origin) using DiFMUP as substrate incubated for 10 mins by fluorescence based analysis
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 533.45, ALogP 5.17, HBA 8, HBD 2, PSA 101.05, QED 0.26
Compound (SMILES): CN(CC1CCOCC1)c1ncnc2[nH]c(-c3ccc(CCO)cc3)cc12
InChIKey: SCYRSMZWTVZXCL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 366.47, ALogP 3.02, HBA 5, HBD 2, PSA 74.27, QED 0.7
Compound (SMILES): Cc1cc(N2CCOCC2)ccc1Nc1cc2c(cn1)n(C)c(=O)n2C1CCCC1
InChIKey: NCFHQJFUNMIGKD-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of human DNA-PK using EPPLSQEAFADLWK as substrate in presence of ATP by kinase hotspot assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 407.52, ALogP 3.74, HBA 7, HBD 1, PSA 64.32, QED 0.71
Compound (SMILES): CCOc1cc(C(F)(F)F)c(OCC)cc1C1CCCNC1
InChIKey: AOZTZRDKCNMWKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2AR expressed in HEK293 cells incubated upto 90 sec by Fluo-4 AM dye based Ca2+ imaging assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 317.35, ALogP 3.97, HBA 3, HBD 1, PSA 30.49, QED 0.89
Compound (SMILES): CC(C)Cn1nc(-c2ccc3c(c2)CCN3C(=O)Cc2cccc(OC(F)(F)F)c2)c2c(N)n[nH]c(=O)c21
InChIKey: XABLRCIXZQGRRJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 (unknown origin) in presence of ATP by kinaseProfiler assay
Measurement: IC50 = 133.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 526.52, ALogP 4.06, HBA 7, HBD 2, PSA 119.13, QED 0.39
Compound (SMILES): COc1ccc([C@@H]2CN(CCO)C(=O)[C@H]2NC(=O)Nc2ccc(Cl)cc2)cc1
InChIKey: QLXOOUGPDUEMMJ-ROUUACIJSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) expressed in CHO cells by cAMP assay
Measurement: EC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 403.87, ALogP 2.46, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CS(=O)(=O)Nc1ccccc1-c1ccc(N2CC[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: JKIIGSYRQKRWIC-LJQANCHMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: FPR2 and FPR1 Cyclic Adenosine Monophosphate (cAMP) Assays: A mixture of forskolin (5 μM final for FPR2 or 10 μM final for FPR1) and IBMX (200 μM final) were added to 384-well Proxiplates (Perkin-Elmer) pre-dotted with test compounds in DMSO (1% final) at final concentrations in the range of 0.020 nM to 100 μM. Chinese Hamster Ovary cells (CHO) overexpressing human FPR1 or human FPR2 receptors were cultured in F-12 (Ham's) medium supplemented with 10% qualified FBS, 250 μg/ml zeocin and 300 μg/ml hygromycin (Life Technologies). Reactions were initiated by adding 2,000 human FPR2 cells per well or 4,000 human FPR1 cells per well in Dulbecco's PBS (with calcium and magnesium) (Life Technologies) supplemented with 0.1% BSA (Perkin-Elmer). The reaction mixtures were incubated for 30 min at room temperature. The level of intracellular cAMP was determined using the HTRF HiRange cAMP assay reagent kit (Cisbio) according to manufacturer's instruction. Solutions of cryptate conjugated anti-cAMP and d2 fluorophore-labelled cAMP were made in a supplied lysis buffer separately. Upon completion of the reaction, the cells were lysed with equal volume of the d2-cAMP solution and anti-cAMP solution. After a 1-h room temperature incubation, time-resolved fluorescence intensity was measured using the Envision (Perkin-Elmer) at 400 nm excitation and dual emission at 590 nm and 665 nm. A calibration curve was constructed with an external cAMP standard at concentrations ranging from 1 μM to 0.1 pM by plotting the fluorescent intensity ratio from 665 nm emission to the intensity from the 590 nm emission against cAMP concentrations. The potency and activity of a compound to inhibit cAMP production was then determined by fitting to a 4-parametric logistic equation from a plot of cAMP level versus compound concentrations.
Measurement: EC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 552.96, ALogP 4.72, HBA 4, HBD 3, PSA 107.61, QED 0.41
Compound (SMILES): Cc1ccc(Oc2sc(C(=O)O)cc2NC(=O)c2cnc(C)nc2)cn1
InChIKey: DQHGURTWBSPUDS-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Antagonist activity at P2Y14R (unknown origin) stably expressed in HEK293 cells assessed as inhibition of forskolin-induced cAMP production by cAMP-Glo assay
Measurement: IC50 = 3135 nM (pChEMBL 5.5)
Descriptors: MW 370.39, ALogP 3.29, HBA 7, HBD 2, PSA 114.3, QED 0.71
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3cccc(-c4cn(CCOCCOCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c3)oc12
InChIKey: VWZBHIUJSIXBNL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 (unknown origin) by EROD assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 817.81, ALogP 4.41, HBA 15, HBD 1, PSA 199.85, QED 0.08
Compound (SMILES): O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2ccc(NC(=S)NCCCC[C@H](NC(=O)[C@@H]3C[C@@H](n4cc(-c5c[nH]nn5)nn4)CN3C(=O)c3cnoc3C3CC3)C(=O)O)cc21
InChIKey: FOZRMXACXBZWIV-RRARBMOHSA-N
Target: N-acetylated-alpha-linked acidic dipeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y3Q0
Assay: Binding affinity to human recombinant GCPIII assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 901.92, ALogP 4.09, HBA 16, HBD 7, PSA 285.07, QED 0.05
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CC4(CC(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)C4)C3)cc21
InChIKey: PFCQJGOPSGIJLD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD using SRCI coactivator peptide by Alphascreen assay
Measurement: EC50 = 247.8 nM (pChEMBL 6.610000133514404)
Descriptors: MW 552.46, ALogP 6.9, HBA 6, HBD 1, PSA 80.73, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)c1cn(CC(=O)NCCc2ccc(Cl)cc2)c2ccc(F)cc2c1=O
InChIKey: JJDWCXDWSGYSHP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14694
Assay: Inhibition of human USP10 deubiquitinase activity using Ubiquitin 7-amino-4-carbamoylmethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorometric assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 491.95, ALogP 4.71, HBA 4, HBD 2, PSA 80.2, QED 0.39
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2noc(CC3CCCN(Cc4cccc(F)c4C)C3)n2)cc1
InChIKey: XUQDFSFZNBVXGS-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human Sirt2 (56 to 356 residues) deacetylation expressed in Escherichia coli BL21 (DE3) using ZMAL as substrate incubated for 4 hrs in presence of NAD+ by fluorescence based microplate reader assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 529.62, ALogP 6.29, HBA 6, HBD 2, PSA 92.52, QED 0.28
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc3c(-c4cccnc4)cn(C)c3c2)cc1C#Cc1cnc2cccnn12
InChIKey: PJULUGOALOYFAO-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 482.55, ALogP 5.24, HBA 6, HBD 1, PSA 77.11, QED 0.35
Compound (SMILES): O=C(N[C@H](Cc1ccc(C(F)(F)F)cc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: MSRSJTKAAMLBIP-HXUWFJFHSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 8710 nM (pChEMBL 5.059999942779541)
Descriptors: MW 444.41, ALogP 4.11, HBA 4, HBD 2, PSA 88.52, QED 0.55
Compound (SMILES): CC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@H](Cc1ccc(-c2ccccc2F)cc1)C(N)=O)C(C)(C)C
InChIKey: NIMXYFRQTNERTE-OUJCMCIWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin)-NanoLuc fusion protein expressed in HEK293 cells assessed as apparent dissociation constant incubated for 2 hrs by NanoBRET assay
Measurement: Kd = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 526.61, ALogP 1.52, HBA 5, HBD 4, PSA 141.83, QED 0.41
Compound (SMILES): Cc1ccc(Cl)c(C(=O)N[C@@H](CNC(=O)Cn2c(=O)[nH]c3cc(F)c(F)cc32)C(=O)O)c1F
InChIKey: LXYBJVGMCKOMFL-ZDUSSCGKSA-N
Target: Integrin alpha-V/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human Integrin alphaVbeta1 using TMB as substrate incubated for 2 hrs in presence of fibronectin by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 484.82, ALogP 1.71, HBA 5, HBD 4, PSA 133.29, QED 0.4
Compound (SMILES): CC(O)(C#Cc1cc2n(n1)CCCN2c1ccnc(NC2CCCCC2)n1)c1nccs1
InChIKey: UKSFFJWPIZCTJK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99558
Assay: Inhibition of NIK (unknown origin) incubated 30 to 60 mins by ADP-Glo Kinase
Measurement: IC50 = 131.2 nM (pChEMBL 6.880000114440918)
Descriptors: MW 449.58, ALogP 3.68, HBA 9, HBD 2, PSA 91.99, QED 0.59
Compound (SMILES): CCOC(=O)C[S+]([O-])c1ccc(C(=O)N2CCN(c3cccc(OC)c3)CC2)cc1[N+](=O)[O-]
InChIKey: VANFODFNMZPUKO-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 475.52, ALogP 2.24, HBA 8, HBD 0, PSA 125.28, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(C=O)Cc1ccccn1
InChIKey: KZLMFVFEFRXJLP-UWDVWBIHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 562.64, ALogP 3.52, HBA 6, HBD 3, PSA 126.49, QED 0.26
Compound (SMILES): CCOCC1(COCC)CCC(Oc2ccccc2CN(C)CCNC)CC1.Cl.Cl
InChIKey: VHMYLKYERVHQFF-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 392.58, ALogP 3.72, HBA 5, HBD 1, PSA 42.96, QED 0.55
Compound (SMILES): COc1ccc(-c2ccc(C(=O)NCCN3CCOCC3)cc2)cn1
InChIKey: DSONWPHTWNOJLW-UHFFFAOYSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of exosomal PD-L1 (unknown origin) generation preincubated with compound for 24 hrs followed by strep-d2 acceptor bead addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 669 nM (pChEMBL 6.170000076293945)
Descriptors: MW 341.41, ALogP 1.82, HBA 5, HBD 1, PSA 63.69, QED 0.87
Compound (SMILES): COCc1ccc(-c2ccc(N(C[C@@H](N)[C@@H](C)OC)C(=O)[C@@H]3C[C@H]3c3ccncn3)cc2)cc1
InChIKey: FQBALMORVBSHMJ-XPNIBREUSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at human GPR88 transfected in HEK293 cells incubated for 10 mins by Gi1 BRET assay
Measurement: EC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 460.58, ALogP 3.79, HBA 6, HBD 1, PSA 90.57, QED 0.5
Compound (SMILES): C[C@@H](NC(=O)[C@H](c1cccnc1)N(C(=O)C(Br)(Br)Br)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIKey: MZBODFNXEFAFEI-IBVKSMDESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 cysteine protease main protease
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 686.24, ALogP 7.54, HBA 3, HBD 1, PSA 62.3, QED 0.2
Compound (SMILES): COc1cc2ncc3ncn(Cc4ccc(CS(N)(=O)=O)cn4)c3c2cc1OC
InChIKey: WVVXUEWKONNCCZ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of human ENPP-1 using 2',3'-cGAMP as substrate preincubated for 15 mins followed by substrate addition and measured after 30 mins by AMP-Glo reagent based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 413.46, ALogP 1.83, HBA 8, HBD 1, PSA 122.22, QED 0.51
Compound (SMILES): N#Cc1ccccc1CN1CCC(Nc2c(-c3cc[nH]c3)cnc3[nH]ccc23)CC1
InChIKey: ZRWJUDRUNCAWKH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hrs by TR-FRET assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 396.5, ALogP 4.51, HBA 4, HBD 3, PSA 83.53, QED 0.46
Compound (SMILES): CC(C)c1ccc([C@](O)(c2cccc(-c3noc(C4CCOCC4)n3)c2)C2(C)CN(C)C2)cc1
InChIKey: XSTONGWTVUQNEZ-NDEPHWFRSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at human CCR6 expressed in HEK293 cells assessed as inhibition of CCL20-stimulated intracellular calcium mobilization by Fluo-8-AM based FLIPR analysis
Measurement: IC50 = 44.8 nM (pChEMBL 7.349999904632568)
Descriptors: MW 461.61, ALogP 4.94, HBA 6, HBD 1, PSA 71.62, QED 0.56
Compound (SMILES): O=C1NCCCc2c1c1ccccc1n2CCCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: RAAHAVAWTZOGMQ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 10 mins by DTNB based Ellman's method
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 448.59, ALogP 4.45, HBA 4, HBD 1, PSA 40.51, QED 0.54
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)c2ccc3[nH]cc(-c4c(F)cccc4F)c3c2)COc2ccccc21
InChIKey: YCDHAQNWGVXYBU-FQEVSTJZSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIP1 (unknown origin) assessed as dissociation constant by KINOMEscan assay
Measurement: Kd = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 447.44, ALogP 4.27, HBA 3, HBD 2, PSA 74.43, QED 0.49
Compound (SMILES): CCc1cccc(C)c1N(C(=O)C1CCCC1)C1CCN(CCc2ccccc2)CC1
InChIKey: RKKWTLVILRLFET-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opioid receptor expressed in CHO cells co-transfected with human Galpha16 assessed as intracellular calcium concentration incubated for 24 hrs by FLIPR calcium 4 assay
Measurement: EC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.63, ALogP 5.79, HBA 2, HBD 0, PSA 23.55, QED 0.57
Compound (SMILES): FC(F)(F)c1ccc(Cl)cc1CSc1nnc(-c2cnccn2)o1
InChIKey: HAJMUQPPDCQBJW-UHFFFAOYSA-N
Target: Piezo-type mechanosensitive ion channel component 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92508
Assay: Agonist activity at human PIEZO1 overexpressing HEK293-A cells co-expressing mCherry-piezo1 assessed as induction of calcium influx by fluo-3 based real-time flow cytometric analysis
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 372.76, ALogP 4.49, HBA 6, HBD 0, PSA 64.7, QED 0.63
Compound (SMILES): COCCNc1cc(NC(=O)c2cn(C(C)C)c3cc(CN4CCN(C)CC4)c(C=O)nc23)ncc1C#N
InChIKey: JOGBCZWNFGWQHB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His tagged FGFR4 (unknown origin) expressed in Escherichia coli (DE3) (NEB) using Tyr04 peptide as substrate incubated for 1 hr in presence of ATP by FRET based Z'-Lyte assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 518.62, ALogP 2.75, HBA 10, HBD 2, PSA 128.41, QED 0.31
Compound (SMILES): C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ccc(-c2ccc(NC(=O)/C=C/c3cccnc3)cc2)cc1
InChIKey: VOERMTQDMCBSJS-PJDWXPNFSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of recombinant IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate as substrate incubated for 60 mins in presence of NADPH by fluorescence microplate reader
Measurement: IC50 = 78.44 nM (pChEMBL 7.110000133514404)
Descriptors: MW 582.66, ALogP 7.06, HBA 7, HBD 2, PSA 109.34, QED 0.18
Compound (SMILES): C[C@H]1[C@H](C)N(c2cccc(Cl)c2)CCN1C(=O)c1ccc([S+]([O-])CC(=O)OCC(O)CO)c(Cl)c1
InChIKey: ANOXTSYECSPQBZ-JRDUMZLZSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human MAGL overexpressing HEK293T using 2-arachidonoylglycerol as substrate preincubated with compound for 20 mins followed by substrate addition and measured every 5 mins for 60 mins in presence of ATP by fluorescence based analysis
Measurement: IC50 = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 543.47, ALogP 2.74, HBA 7, HBD 2, PSA 113.37, QED 0.39
Compound (SMILES): COCOc1ccc(-c2cn(C)c3cc(NC(=O)c4ccc(C)c(C#Cc5cnc6[nH]ccc6c5)c4)ccc23)cc1
InChIKey: QBEHGNQQHUQFSJ-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 540.62, ALogP 6.66, HBA 5, HBD 2, PSA 81.17, QED 0.18
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC[C@@H]3c3ccccc3C3CC3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: XAAZYOXXBPRYRS-VQJSHJPSSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 812.95, ALogP 9.11, HBA 10, HBD 3, PSA 168.79, QED 0.08
Compound (SMILES): COc1ccc2nc(C(=O)NC3CCCCC3)sc2c1
InChIKey: AMFDRQZGRUOYMP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected insect cells using kynuramine as substrate by fluorescence based method
Measurement: IC50 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 290.39, ALogP 3.37, HBA 4, HBD 1, PSA 51.22, QED 0.94
Compound (SMILES): O=P1(O)Oc2c(-c3cccnc3)cc3ccccc3c2-c2c(c(-c3cccnc3)cc3ccccc23)O1
InChIKey: ADLFGFQNQAYRAE-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as inhibition of 6-OAU-induced calcium response
Measurement: IC50 = 855 nM (pChEMBL 6.070000171661377)
Descriptors: MW 502.47, ALogP 7.66, HBA 5, HBD 1, PSA 81.54, QED 0.24
Compound (SMILES): O=[N+]([O-])c1ccc(CN2CCN([C@H]3CC[C@@H](c4ccccc4)CC3)CC2)cc1
InChIKey: SISYVLDMZHKPDF-SZPZYZBQSA-N
Target: Transient receptor potential cation channel subfamily V member 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H1D0
Assay: Inhibition of human TRPV6 (1 to 725 residues) by FLIPR analysis
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 379.5, ALogP 4.44, HBA 4, HBD 0, PSA 49.62, QED 0.57
Compound (SMILES): O=C1CCC2(CC(C3CCCCC3)=NO2)C(=O)N1
InChIKey: IWVVUHKXQIOZSS-UHFFFAOYSA-N
Target: Protein cereblon (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SW2
Assay: Binding affinity to human CRBN TBD assessed as inhibition constant using BODIPY-uracil as substrate by Microscale thermophoresis assay
Measurement: Ki = 27100 nM (pChEMBL 4.570000171661377)
Descriptors: MW 250.3, ALogP 1.52, HBA 4, HBD 1, PSA 67.76, QED 0.72
Compound (SMILES): OC(C1=CNNN1c1ccc(Br)cc1)c1ccccc1Br
InChIKey: NYUDXYYWDVFRHQ-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.1, ALogP 3.62, HBA 4, HBD 3, PSA 47.53, QED 0.72
Compound (SMILES): C[C@H](c1cccc(-c2ccc(CN3CCCC3)s2)c1)N(C)Cc1ccc2[nH]ncc2c1
InChIKey: IOFLVHBURBGWPF-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 7090 nM (pChEMBL 5.150000095367432)
Descriptors: MW 430.62, ALogP 6.08, HBA 4, HBD 1, PSA 35.16, QED 0.39
Compound (SMILES): Cn1ccn(C)c1=S
InChIKey: ZYPLZLQKRFFKCL-UHFFFAOYSA-N
Target: Lactoperoxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P22079
Assay: Inhibition of LPO (unknown origin)-mediated L-tyrosine nitration incubated for 20 mins in presence of H2O2 and sodium nitrite by RP-HPLC analysis
Measurement: IC50 = 23100 nM (pChEMBL 4.639999866485596)
Descriptors: MW 128.2, ALogP 1.09, HBA 3, HBD 0, PSA 9.86, QED 0.48
Compound (SMILES): COc1ccc(NC(=O)CSc2nc3c(C)c(C#N)ncc3[nH]2)cc1O
InChIKey: IZGYTCJOWJTOAB-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 2058 nM (pChEMBL 5.690000057220459)
Descriptors: MW 369.41, ALogP 2.58, HBA 7, HBD 3, PSA 123.92, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)OCc1ccccc1)C(=O)NC(CC1CCCO1)C(=O)C(=O)NC(C)C
InChIKey: GZGKFLJYMSOYPA-QYVZARNFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CL protease by FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 640.75, ALogP 3.34, HBA 7, HBD 4, PSA 151.93, QED 0.21
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC(CCn3nc(-c4ccc5[nH]ccc5c4)c4c(N)ncnc43)CC2)c(OC)c1
InChIKey: YEGWDGCYERVMAQ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q64729
Assay: Inhibition of ALK5 signaling in mouse NIH3T3 cells transfected with (CAGA)12-luciferase reporter incubated for 18 hrs in presence of TGF-beta1 by dual-luciferase reporter assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 561.67, ALogP 4.07, HBA 9, HBD 2, PSA 141.25, QED 0.29
Compound (SMILES): CCn1c(CNC(=O)c2nc(Cl)cnc2N)[n+](CC)c2cc(OCC(=O)NCCOCP(C)(C)=O)ccc21
InChIKey: DXVNYGRCASBPNU-UHFFFAOYSA-O
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 567.01, ALogP 2.02, HBA 9, HBD 3, PSA 154.34, QED 0.16
Compound (SMILES): CCCNNC(=O)c1ccc(CNC(=O)CCCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: JZZQCWSGCPALEP-NTCAYCPXSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal 6XHis-tagged/FLAG-tagged full length human recombinant HDAC1 (1 to 482 residues) expressed in baculovirus-infected Sf9 cells using Boc-Lys-(acetyl)-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 465.6, ALogP 3.12, HBA 5, HBD 4, PSA 112.22, QED 0.18
Compound (SMILES): Cc1noc2c1C(=O)c1sc(C(=O)NCCc3ccc(F)cc3)cc1C2=O
InChIKey: SGBKGFSSOCDJNW-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 384.39, ALogP 2.93, HBA 6, HBD 1, PSA 89.27, QED 0.58
Compound (SMILES): Nc1cccc(-c2c(-c3cn[nH]c3)oc3ncnc(Oc4ccc(NC(=O)c5cccn(-c6ccc(F)cc6)c5=O)cc4)c23)c1
InChIKey: NEAJWUKNRWPSCI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MER (unknown origin) preincubated for 15 mins followed by substrate and ATP addition and measured after 3 hrs by ADP-Glo kinase assay
Measurement: IC50 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 599.58, ALogP 6.2, HBA 9, HBD 3, PSA 153.95, QED 0.18
Compound (SMILES): O=C1CC2CN(C(=O)C3CN(c4ccc(Cl)c(Cl)c4)CCN3C(=O)c3cc(=O)[nH]c4ccccc34)CC2C1
InChIKey: YIDKPOLIILNYCP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro expressed in Escherichia coli using MCA-AVLQSGFR-Lys(DNP)-Lys-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured at 10 points for 5 mins by FRET assay
Measurement: IC50 = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 553.45, ALogP 3.6, HBA 5, HBD 1, PSA 93.79, QED 0.54
Compound (SMILES): O=[N+]([O-])c1cccc(-c2cc(O)ccc2/C=C/c2cc(O)cc(O)c2)c1
InChIKey: HDPRICZISHHTMH-SNAWJCMRSA-N
Target: E3 ubiquitin-protein ligase pellino homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96FA3
Assay: Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia coli BL21(DE3) competent cell measured after 1 min by fluorescence quenching assay
Measurement: Kd = 80600 nM (pChEMBL 4.090000152587891)
Descriptors: MW 349.34, ALogP 4.55, HBA 5, HBD 3, PSA 103.83, QED 0.36
Compound (SMILES): Cc1noc2c1C(=O)c1oc(C(=O)NCCC(=O)N3CCOCC3)c(C)c1C2=O
InChIKey: GSLYWAWVVZOALM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of leukemia inhibitory factor-induced STAT3 transcriptional activity in human HeLa cells expressing 4SIE pretreated for 1 hr followed by LIF stimulation and measured after 4 hrs by firefly luciferase assay
Measurement: IC50 = 397.5 nM (pChEMBL 6.400000095367432)
Descriptors: MW 401.38, ALogP 0.64, HBA 8, HBD 1, PSA 131.95, QED 0.67
Compound (SMILES): O=c1[nH]cccc1Cn1c(=O)nc(Nc2cc3cn(C4CCOCC4)nc3cc2Cl)n(Cc2cc(F)c(F)c(F)c2)c1=O
InChIKey: GBIOONYVGQXFSO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp by mass spectrometry
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 613.98, ALogP 3.71, HBA 10, HBD 2, PSA 128.83, QED 0.27
Compound (SMILES): COC/C=C/C(=O)N1CCC[C@@H](n2nc(-c3ccc(Oc4ccc5c(c4)ncn5C)c(C)c3)c3c(C)ncnc32)C1
InChIKey: GUWKSSYTKOMQOX-AVAOGFIGSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild-type HER2 phosphorylation in human BT-474 cells incubated for 1 hr by In-cell Western assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 551.65, ALogP 5.16, HBA 9, HBD 0, PSA 100.19, QED 0.26
Compound (SMILES): N#Cc1ccc(OCCn2c(O)nc3c(N)ncnc32)cc1
InChIKey: GMPZSQLBUVZIEX-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase NSD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZ95
Assay: Inhibition of recombinant NSD3 (1021 to 1322 residues) (unknown origin) expressed in Escherichia coli Rossetta (DE3) using H3K36me1 as substrate incubated for 20 mins in presence of SAM by HTRF assay
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 296.29, ALogP 1.06, HBA 8, HBD 2, PSA 122.87, QED 0.74
Compound (SMILES): Cn1cc2cc(/N=c3\[nH]c(=O)n(Cc4cn(CCCCC(=O)Nc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)nn4)c(=O)n3Cc3cc(F)c(F)cc3F)c(Cl)cc2n1
InChIKey: ZMVXPXROBBLOPO-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLp
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 873.21, ALogP 2.43, HBA 15, HBD 3, PSA 233.33, QED 0.09
Compound (SMILES): Cc1cc(CN2C(=O)[C@H](C)N(C)c3nc(Nc4cc(F)c(O)c(F)c4)ncc32)on1
InChIKey: AZJKTFMVKCDMSG-JTQLQIEISA-N
Target: Serine/threonine-protein kinase VRK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99986
Assay: Inhibition of human VRK1 (3 to 364 residues) expressed in Escherichia coli BL21 (DE3)-R3 cells assessed as inhibition constant using human histone H3 peptide as substrate preincubated for 30 mins followed by substrate and ATP addition incubated for 60 mins by Cheng-Prusoff equation based TR-FRET assay
Measurement: Ki = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 416.39, ALogP 2.87, HBA 8, HBD 2, PSA 107.62, QED 0.63
Compound (SMILES): CC(=O)c1cccc(-c2n[nH]c3ncc(-c4ccc(N5CCN(C)CC5)cc4)cc23)c1
InChIKey: IPTBILZPNVRZIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 161.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 411.51, ALogP 4.25, HBA 5, HBD 1, PSA 65.12, QED 0.51
Compound (SMILES): COc1ccc(/C=N/n2c(-c3cc4ccccc4[nH]3)n[nH]c2=S)cc1
InChIKey: YVGZKFRGQCWRLG-YBFXNURJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 349.42, ALogP 3.98, HBA 5, HBD 2, PSA 70.99, QED 0.43
Compound (SMILES): O=C(NC(C(=O)O)C1CC1)c1cccc(OCc2cccnc2)c1
InChIKey: WOIAJVDKDXELMB-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 326.35, ALogP 2.25, HBA 4, HBD 2, PSA 88.52, QED 0.81
Compound (SMILES): CCn1cc(-c2ccc(OCOC)cc2)c2ccc(NC(=O)c3ccc(C)c(C#Cc4cnc5cccnn45)c3)cc21
InChIKey: HYVLXHDCSLHCQC-UHFFFAOYSA-N
Target: Inactive tyrosine-protein kinase transmembrane receptor ROR1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01973
Assay: Binding affinity to ROR1 kinase domain (453 to 783 residues) (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 555.64, ALogP 6.31, HBA 7, HBD 1, PSA 82.68, QED 0.18
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)O)c1cccc(OCc2cccnc2)c1
InChIKey: JGLGMFHQGRAHAO-FQEVSTJZSA-N
Target: Probable G-protein coupled receptor 132 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNW8
Assay: Agonist activity at human G2A expressed in CHO-K1 cells co-expressing human GNA11 assessed as accumulation of IP-1 incubated for 90 mins by HTRF based FRET assay
Measurement: EC50 = 31100 nM (pChEMBL 4.510000228881836)
Descriptors: MW 376.41, ALogP 3.09, HBA 4, HBD 2, PSA 88.52, QED 0.63
Compound (SMILES): CN(Cc1nc(-c2ccccc2)c(-c2ccccc2)o1)C(Cc1ccccc1)C(=O)O
InChIKey: IITJFTJGIMHKSJ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Inverse agonist activity at Gal4-fused human full length Nurr1 LBD transfected in HEK293T cells assessed as suppression of Nurr1 activation incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 412.49, ALogP 5.14, HBA 4, HBD 1, PSA 66.57, QED 0.43
Compound (SMILES): NNC(=O)c1ccc(COc2ccccc2Cl)cc1
InChIKey: WWQCNJYMQZGQDG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Fluor-de-Lys as substrate by fluorescence based analysis
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 276.72, ALogP 2.52, HBA 3, HBD 2, PSA 64.35, QED 0.51
Compound (SMILES): COc1ccc(-c2c[nH]c3ncc(-c4ccc(CN5CCN(C)CC5)cc4)cc23)cc1OC
InChIKey: OITNCQRMZYHJKO-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) preincubated for 10 mins followed by ATP addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 19.49 nM (pChEMBL 7.710000038146973)
Descriptors: MW 442.56, ALogP 4.66, HBA 5, HBD 1, PSA 53.62, QED 0.47
Compound (SMILES): Cc1ccc2c(NS(=O)(=O)c3ccccc3Cl)cccc2c1Oc1ncccc1-c1ccnc(Nc2cn[nH]c2)n1
InChIKey: HUZPZZNYAAUFLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Inhibition of IRE1alpha RNase activity (unknown origin) using XBP1 as substrate preincubated for 1 hr followed by thapsigargin stimulation for 5 hrs by One-Glo luciferase reagent based luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 584.06, ALogP 6.71, HBA 8, HBD 3, PSA 134.78, QED 0.18
Compound (SMILES): CCCCC#Cc1nc(NC)c2nc(C#CCCCC)n([C@@H]3OC[C@@H](O)[C@H]3O)c2n1
InChIKey: YEMKOIJSLWHNSB-YIFZBPKDSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of radioligand I-AB-MECA from human adenosine A3 receptor expressed in CHO cell membrane incubated for 30 mins by microplate beta scintillation counting analysis
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 411.51, ALogP 2.2, HBA 8, HBD 3, PSA 105.32, QED 0.49
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(F)cc1)cn2C1CCN(CC2CN(c3ccc(S(=O)(=O)C4CC4)cc3)C2)CC1
InChIKey: TWHTYNNCJTZICG-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 560.7, ALogP 4.53, HBA 8, HBD 1, PSA 97.35, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)Nc1cccc2c1C/C(=C\c1ccc(O)cc1O)C2=O
InChIKey: MERSRXCXUATKOP-QVIVLVACSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in human MNT-1 cells using L-DOPA as substrate preincubated for 10 mins followed by substrate addition measured after 180 mins by absorbance based spectramax microplate reader assay
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 338.36, ALogP 2.21, HBA 5, HBD 4, PSA 112.65, QED 0.64
Compound (SMILES): CC(=O)N[C@H]1Cc2ccc(cc2)OCCCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: AIAPZNJOJFJSQR-CUPIEXAXSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor Xa (unknown origin) using Bz-lle-Glu-Gly-Arg-pNA as chromogenic substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 793.95, ALogP 3.23, HBA 9, HBD 8, PSA 233.28, QED 0.04
Compound (SMILES): O=C1N/C(=N\c2nccs2)S/C1=C\c1cc(C(F)(F)F)c2scnc2c1O
InChIKey: ZUICFCMKQXGSJG-YWEYNIOJSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 428.44, ALogP 4.37, HBA 8, HBD 2, PSA 87.47, QED 0.59
Compound (SMILES): O=C(c1ccc(-c2ccc3ncnc(N4CCc5ccccc54)c3n2)cc1)N1CCOCC1
InChIKey: IPJHWPFFKVRFPR-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of Mnk1 (unknown origin) incubated for 60 mins in presence of ATP/substrateby HTRF assay
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 437.5, ALogP 3.86, HBA 6, HBD 0, PSA 71.45, QED 0.48
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCC2CCOCC2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(N3CCC3c3ccccc3)cc2)cc1Oc1cnc2[nH]ccc2c1
InChIKey: HJKZIXIAJKBXIJ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of Bcl-2 (unknown origin) using (Ac-GQVGRQLAIIGDK (FITC) INR-amide) as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 758.86, ALogP 7.84, HBA 10, HBD 3, PSA 168.79, QED 0.08