lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)c1c(NC(=O)Nc2cccc3ccccc23)sc2c1CCCC2
InChIKey: VAHBCUNRDFHVHG-UHFFFAOYSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Agonist activity at TLR2 in HEK-Blue cells incubated for 24 hrs by Quanti-Blue based SEAP assay
Measurement: EC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 394.5, ALogP 5.6, HBA 4, HBD 2, PSA 67.43, QED 0.57
Compound (SMILES): Cc1cn2cc(CC[C@H]3C[C@@H](n4ccc5c(N)ncnc54)[C@H](O)[C@@H]3O)ccc2n1
InChIKey: RFNYMBIFKUUKKH-WLWJZTKJSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 392.46, ALogP 1.89, HBA 8, HBD 3, PSA 114.49, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RFFBPOZSYPZYLU-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 1558.76
Compound (SMILES): Cn1ccc(-c2cc(Cl)c(Cl)c3[nH]c4c(c23)CN(C(=O)CN2CCOCC2)CC4)n1
InChIKey: GIDXFKQASDQLDH-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 448.35, ALogP 3.09, HBA 5, HBD 1, PSA 66.39, QED 0.67
Compound (SMILES): Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccccc3)CC2)c(=O)c1=O
InChIKey: DFFQXVADQDCKLF-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 390.44, ALogP 2.69, HBA 5, HBD 2, PSA 81.75, QED 0.67
Compound (SMILES): O=C(NC12CC3CC(F)(CC(C1)c1ccccc13)C2)N[C@H]1CC[C@H](Oc2ccc(C(=O)O)cc2)CC1
InChIKey: QBDCJZQWPLMRSY-ZDQKIBCQSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using CMNPC as substrate incubated for 5 mins by fluorescent based assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 492.59, ALogP 5.68, HBA 3, HBD 3, PSA 87.66, QED 0.5
Compound (SMILES): CCc1cc(C)c2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ZEESZGASANQVJE-VWLOTQADSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 480.57, ALogP 5.25, HBA 8, HBD 1, PSA 100.97, QED 0.35
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(CN2CCN(c3ccccc3)CC2=O)C2(CCCC2)C1
InChIKey: IUZIHROWZTYWJJ-PHSANKKPSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 481.56, ALogP 3.45, HBA 4, HBD 1, PSA 64.09, QED 0.7
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)c3ncoc3C3CC3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: BBQQYGHHOZXDOX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 544.65, ALogP 3.92, HBA 7, HBD 1, PSA 108.88, QED 0.5
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1C2CCC(C2)C1CO
InChIKey: MTCHNDJIFZHRKU-HLFUYGPYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 454.49, ALogP 5.12, HBA 2, HBD 2, PSA 56.33, QED 0.58
Compound (SMILES): O=C(CCS)Nc1ccc(Cl)c(Cl)c1
InChIKey: YLZRHFRKMXFRSE-UHFFFAOYSA-N
Target: BlaVIM-1 (SINGLE PROTEIN), Escherichia coli
UniProt: Q8GDC1
Assay: Inhibition of Escherichia coli VIM-1 using fluorocillin as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 250.15, ALogP 3.25, HBA 2, HBD 2, PSA 29.1, QED 0.79
Compound (SMILES): C[C@@H]1CN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)CCN1
InChIKey: UBMGXAJVWWFLCY-CYBMUJFWSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 28.87 nM (pChEMBL 7.539999961853027)
Descriptors: MW 396.42, ALogP 1.31, HBA 5, HBD 2, PSA 87.2, QED 0.7
Compound (SMILES): Cc1ccc(C[C@@H]2NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: NNNHGFUSDYBMIO-SARDKLJWSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 1520.79
Compound (SMILES): CC(C)(CO)Nc1cnc(C(=O)Nc2cc(C3CC3)cc(N3CCOCC3)n2)c(N2CCC3(CC2)CC3)n1
InChIKey: FGIWXYKXTUYZKU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 521.67, ALogP 3.4, HBA 9, HBD 3, PSA 115.74, QED 0.48
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN(C)CC(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIKey: PGMHIDFUTUQYQY-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as disruption of PD-1/PD-L1 complex incubated for 2 hrs by Tag-1 Eu3+ and anti-Tag2-XL665 based HTRF assay
Measurement: IC50 = 7.44 nM (pChEMBL 8.130000114440918)
Descriptors: MW 551.6, ALogP 6.12, HBA 7, HBD 1, PSA 125.93, QED 0.16
Compound (SMILES): Cc1cc(N[C@H]2CC[C@@H](F)CC2)nc(-n2nc(C)cc2C)n1
InChIKey: MGRQRDPJVVKWSJ-OKILXGFUSA-N
Target: Small conductance calcium-activated potassium channel protein 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70604
Assay: Potentiation of rat KCa2.2a expressed in HEK293 cells at -90 mV holding potential measured at 1 to 2 days by patch clamp electrophysiology
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.38, ALogP 3.28, HBA 5, HBD 1, PSA 55.63, QED 0.95
Compound (SMILES): CN(C)C(=O)c1c(N)ccc(-c2cnc3c(c2Cl)[C@]2(CC[C@](C)(C#N)C2)CN3)c1F
InChIKey: MEGZDIWLMMWZIF-VXKWHMMOSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat E6.1 cells assessed as SLP76 phosphorylation incubated for 30 mins followed by anti-CD3, biotinylated anti-SLP76 and TMB substrate addition measured after 3 hrs by ELISA assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 427.91, ALogP 4.2, HBA 5, HBD 2, PSA 95.04, QED 0.7
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(=O)(=O)NC3CC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: NDXDHJJMUSPGFR-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 560.74, ALogP 3.84, HBA 6, HBD 3, PSA 124.68, QED 0.45
Compound (SMILES): O=C1CCC(NC(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C(=O)N1
InChIKey: BALNAFWGKUZBHT-IILDZGFYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 455.44, ALogP 3.67, HBA 3, HBD 3, PSA 91.06, QED 0.52
Compound (SMILES): O=C(Cn1ccnc1)N(Cc1ccccc1)Cc1ccccc1
InChIKey: FPXXOUMXJIIVBN-UHFFFAOYSA-N
Target: Heme oxygenase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06762
Assay: Inhibition of Sprague-Dawley rat spleen microsome HO-1 assessed as bilirubin formation incubated for 60 mins by double-beam spectrophotometry
Measurement: IC50 = 64800 nM (pChEMBL 4.190000057220459)
Descriptors: MW 305.38, ALogP 3.11, HBA 3, HBD 0, PSA 38.13, QED 0.7
Compound (SMILES): CC(C)(C)OC[C@@H](NCc1cc(Cl)c(OCc2cccc(-c3ccccc3)c2Cl)cc1OCc1ccc2nonc2c1)C(=O)N[C@H](CO)C(=O)O
InChIKey: QROMITKPDSJAGD-FIRIVFDPSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 = 392.9 nM (pChEMBL 6.409999847412109)
Descriptors: MW 737.64, ALogP 6.19, HBA 10, HBD 4, PSA 165.27, QED 0.09
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1CC[C@H](CO)C1
InChIKey: HXJIDOSPLSGTCJ-BPUTZDHNSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.45, ALogP 4.59, HBA 2, HBD 2, PSA 56.33, QED 0.64
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1-c1ccoc1
InChIKey: KOBLYTVCHNUXKK-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 474.61, ALogP 5.47, HBA 6, HBD 3, PSA 90.63, QED 0.42
Compound (SMILES): Cl.O=C(CCc1cccs1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: TWVYEYVFQIXGKT-CHKFEDFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 480.63, ALogP 3.14, HBA 6, HBD 3, PSA 82.03, QED 0.59
Compound (SMILES): CCOC(=O)c1c(C)sc(N)c1C(=O)OCC
InChIKey: PCRCBVCDJHIEPE-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 257.31, ALogP 1.99, HBA 6, HBD 1, PSA 78.62, QED 0.83
Compound (SMILES): CCOC(=O)c1cn(CC2(O)CCN(C(=O)C[C@@H](C)c3ccccc3)CC2)c(=O)cc1-c1ccccc1
InChIKey: NFDYWLXUHHNNOT-JOCHJYFZSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 502.61, ALogP 4.24, HBA 6, HBD 1, PSA 88.84, QED 0.47
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@@H](N)CCSC)[C@@H](C)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(N)=O)[C@@H](C)O
InChIKey: OPZGVYYVMSWVRI-QKYGNFRNSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant full length N-terminal His-tagged human LDHA expressed in Escherichia coli using pyruvate as substrate and NADH as cofactor incubated for 2 hrs by fluorescence assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 2375.78
Compound (SMILES): O=c1cc(C(F)(F)F)c2ccc(OCc3ccccc3F)cc2o1
InChIKey: ISXXIYXBGHFTHD-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of AR transcriptional activity in human LNCaP cells harboring ARR2PB-eGFP incubated for 72 hrs by fluorescence assay
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 338.26, ALogP 4.53, HBA 3, HBD 0, PSA 39.44, QED 0.52
Compound (SMILES): CC(C)C(=O)N1CCN(C(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C[C@@H]1C
InChIKey: BJFLQGUKMCVUMZ-INIZCTEOSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 6.15 nM (pChEMBL 8.210000038146973)
Descriptors: MW 466.51, ALogP 2.21, HBA 5, HBD 1, PSA 95.48, QED 0.64
Compound (SMILES): Cn1cncc1CNC(=O)C1CC(Cc2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc23)C1
InChIKey: UDDFTKUIQPWHHD-UHFFFAOYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 452.48, ALogP 4.87, HBA 3, HBD 2, PSA 62.71, QED 0.44
Compound (SMILES): CCOc1cc(NC(=O)c2cc(C)nc(C3CC3)n2)cc(C2(Cc3nncn3C)COC2)c1
InChIKey: YPVXUZUWHUOAFL-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 448.53, ALogP 2.95, HBA 8, HBD 1, PSA 104.05, QED 0.56
Compound (SMILES): CN(CC(N)=O)C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ZTQWLJBAEXQLAM-JOCQHMNTSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 415.42, ALogP 3.69, HBA 2, HBD 2, PSA 79.19, QED 0.67
Compound (SMILES): COc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12
InChIKey: WDFOTGGULADMHY-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 417.9, ALogP 4.49, HBA 6, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): O=C(CCCCCCNc1nn2c(=O)c3cc(F)ccc3nc2c2ccccc12)NO
InChIKey: NOPRTJIQQRZXCZ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) incubated for 30 mins by microplate reader assay
Measurement: IC50 = 30.3 nM (pChEMBL 7.519999980926514)
Descriptors: MW 423.45, ALogP 3.4, HBA 7, HBD 3, PSA 108.62, QED 0.13
Compound (SMILES): COCC(=O)N1CC[C@@H]2[C@H]1C(=O)NC[C@H](CCC(=O)OC)N2C
InChIKey: BMVIJHNZTYNQAM-WDMOLILDSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 4240 nM (pChEMBL 5.369999885559082)
Descriptors: MW 327.38, ALogP -1.01, HBA 6, HBD 1, PSA 88.18, QED 0.65
Compound (SMILES): CN1Cc2nn(C)c(C#N)c2-c2cnc3[nH]cc(c3c2)-c2cn(nc2C(F)(F)F)CCCC1=O
InChIKey: CZWJLLBPWLUINU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of recombinant human CDK5/p25 expressed in Sf9 insect cells incubated for 60 mins in presence of ATP and [gamma33-P] ATP by radiometric scintillation counter analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 468.44, ALogP 3.47, HBA 7, HBD 1, PSA 108.42, QED 0.43
Compound (SMILES): COc1ccc(N2CCN(CCn3c(=O)cnc4c(-c5ccc(C)o5)nc(N)nc43)CC2)cn1
InChIKey: OYVGMZHSCNUIMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 29.5 nM (pChEMBL 7.53000020980835)
Descriptors: MW 462.51, ALogP 1.56, HBA 11, HBD 1, PSA 128.43, QED 0.45
Compound (SMILES): N#Cc1c(-c2ccccc2)cc(N)nc1SCc1ncc[nH]1
InChIKey: RDIJWMVTYZIEQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-DPCPX from human A1 receptor expressed in CHO cell membranes measured after 3 hrs by radioligand binding assay
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 307.38, ALogP 3.22, HBA 5, HBD 2, PSA 91.38, QED 0.72
Compound (SMILES): Nc1nc(CNC(=O)c2cc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)nc3[nH]ncc23)cs1
InChIKey: XGZDRGLRZUDJIM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 574.48, ALogP 4.7, HBA 8, HBD 4, PSA 155.75, QED 0.22
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CCC6=O)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: QONFMIFITFPHNW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 517.55, ALogP 3.66, HBA 10, HBD 1, PSA 129.87, QED 0.33
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)c2cccc(OC)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: ZUZPDTSNHRJCGT-JHVJFLLYSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 71.2 nM (pChEMBL 7.150000095367432)
Descriptors: MW 537.54, ALogP 2.95, HBA 6, HBD 3, PSA 122.83, QED 0.41
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2[C@@H](C)COC[C@@H]2C)n1
InChIKey: TWXLJKIMFZVWEP-PMACEKPBSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 558.71, ALogP 2.77, HBA 9, HBD 3, PSA 136.99, QED 0.45
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](C)NC(=O)C2(C(F)(F)F)CCCCC2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: ZPTNCTZJKDCVET-SNRMKQJTSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 581.55, ALogP 4.14, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): Cn1cnc2ncn(Cc3nn([C@H]4C[C@H](c5ccccc5)C4)c(=O)o3)c(=O)c21
InChIKey: BVMBHIKCHPFTIX-HDJSIYSDSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: FLIPR Assay: The IC50 (effective concentration) of compounds on the human and rat TRPA1 channels were determined using a FLIPR Tetra instrument. CHO cells expressing TRPA1 were plated into 384-well plates, incubated overnight at 37° C., and loaded with BD calcium indicator dye for 1 hr at 37° C. followed by 15 minutes at room temperature. The assay buffer was Hank's Balanced Salt Solution (HBSS) containing 20 mM HEPES (pH readjusted to 7.4) along with 0.02% BSA.Following dye load and plate cool down, compounds were added to the cells using FLIPR Tetra. Plates were then incubated with compounds for 20 minutes at room temperature prior to adding agonist. Following this incubation, about an EC50 concentration of cinnamaldehyde (75 uM for human TRPA1 and 45 uM for rat TRPA1) was added to active the channels and block of cinnamaldehyde induced calcium influx was measured.The IC50 results were fit with a standard Hill function, keeping the Hill coefficient (n) fixed to 1.5. Fixing the Hill coefficient will generally reduce variability of the IC50 determination. The IC50 results were individually examined to make sure the MIN and MAX points were set correctly prior to validation of the results.
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 378.39, ALogP 1.45, HBA 9, HBD 0, PSA 100.74, QED 0.53
Compound (SMILES): CC(C)CC1(O)CN(C(=O)NC2CCCCc3cc(-c4ccnc(Nc5cnn(C)c5)n4)ccc32)C1
InChIKey: XYTHEXHGXNUONU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK using fluorescein-labeled polyGAT peptide as substrate incubated for 30 mins by FRET assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 489.62, ALogP 4.19, HBA 7, HBD 3, PSA 108.2, QED 0.45
Compound (SMILES): CC(C)c1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2Cc2ccc(C(F)(F)F)s2)c1
InChIKey: QQFUNIRANSHQLC-CQSZACIVSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 26.95 nM (pChEMBL 7.570000171661377)
Descriptors: MW 544.6, ALogP 6.44, HBA 8, HBD 2, PSA 105.82, QED 0.26
Compound (SMILES): Cc1c(C(=O)NCCCc2ccccc2/N=N\c2ccccc2)nn(CCCCCO)c1-c1ccccc1
InChIKey: UJOISIRZWRDCQB-YHZPTAEISA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 Receptor expressed in CHO cell membranes measured after 24 hrs by HTRF assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 509.65, ALogP 6.8, HBA 6, HBD 2, PSA 91.87, QED 0.15
Compound (SMILES): CN1CCN(c2cc3c(c(C(F)(F)F)c2)CN(c2cccc(C4(Cc5nncn5C)COC4)c2)C3=O)CC12CC2
InChIKey: OKPJJGRLTHQXFB-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 552.6, ALogP 3.79, HBA 7, HBD 0, PSA 66.73, QED 0.48
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)COc2ccc(OCC(=O)OC(C)(C)C)cc2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: BNPIKGRFAWYVEB-LENAEUCASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 778.22, ALogP 5.31, HBA 9, HBD 3, PSA 158.36, QED 0.15
Compound (SMILES): COc1cc2ccn(CC3(O)CCN(C(=O)[C@H](C)CC(F)(F)F)CC34CCCC4)c(=O)c2cc1OC
InChIKey: DRPFRXFYHKAHFP-SMFUYQKNSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 510.55, ALogP 4.13, HBA 6, HBD 1, PSA 81, QED 0.63
Compound (SMILES): CON(C)C(=O)CN[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: HMOGDUDDLBNVFN-SAZUREKKSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.43, ALogP 4.11, HBA 3, HBD 2, PSA 57.36, QED 0.59
Compound (SMILES): COc1ccc(CNC(=O)c2ccccc2Nc2ccccc2)cc1
InChIKey: MRENYPMYWJFVJG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 using arachidonic acid as substrate preincubated 10 mins followed by substrate addition and measured after 2 mins by ELISA
Measurement: IC50 = 17430 nM (pChEMBL 4.760000228881836)
Descriptors: MW 332.4, ALogP 4.37, HBA 3, HBD 2, PSA 50.36, QED 0.7
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)C=C(c1ccccc1)c1ccccc1)C(=O)N[C@@H](Cc1ccccc1Br)C(N)=O
InChIKey: NOTBTEPSIBEBDX-FTJBHMTQSA-N
Target: Neuropeptide FF receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ6
Assay: Displacement of [125I]-1DMeNPFF from recombinant human NPFF1 receptor expressed in CHO cells by TopCount scintillation counting method
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 605.54, ALogP 2.84, HBA 4, HBD 6, PSA 163.19, QED 0.08
Compound (SMILES): N[C@H](CNC(=O)c1ccc(-c2ccc(Cl)cc2)o1)C(=O)O
InChIKey: LAEAOOCWZCRWJJ-SNVBAGLBSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Agonist activity at rat GluN1/GluN2A NMDA receptor expressed in Xenopus oocytes measured after 4 days in presence of L-glutamte by two-electrode voltage-clamp recording assay
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 308.72, ALogP 1.74, HBA 4, HBD 3, PSA 105.56, QED 0.78
Compound (SMILES): CCNc1ccc(C(=O)Nc2cccc(S(=O)(=O)C3CCCC3)c2)c(N2CCC3(CCC3)CC2)n1
InChIKey: LFEZCPOEFGGMOS-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 496.68, ALogP 5.25, HBA 6, HBD 2, PSA 91.4, QED 0.54
Compound (SMILES): CC(C)(CC1CCC1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3F)cc2=O)CC1
InChIKey: JFAHLLQEWJXKHF-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: USP19 Activity Assay: USP19 activity was monitored in a fluorescence polarisation (FP) homogeneous assay using the isopeptide Ubiquitin-Lys-TAMRA substrate (either AUB-101, Almac Sciences Scotland Limited, or U-558, Boston Biochem, both of which gave identical results). Full-length USP19 was purchased from Boston Biochem (E-576). Unless otherwise stated, all other reagents were purchased from Sigma. Enzymatic reactions were conducted in black flat bottom polystyrene 384-well plates (Nunc) and 30 μL total volume. USP19 (2.5 nM, 10 μL) was incubated in assay buffer (50 mM HEPES (pH 7.4), 150 mM NaCl, 5 mM DTT, 0.05% BSA (w/v), 0.05% CHAPS) in the presence or absence of inhibitor (10 μL). Inhibitors were stored as 10 mM DMSO stocks in an inert environment (low humidity, dark, low oxygen, room temperature) using the Storage Pod System and serial dilutions were prepared in buffer just prior to the assay (from 200 μM to 2 pM, 8-18 data point curve). Following incubation at RT for 30 min, the enzymatic reactions were initiated by dispensing the Ub substrate (500 nM, 10 μL). FP was measured every 15 min over a period of 90 min (within the linear range of the assay) using a Synergy 4 plate reader (BioTek) exciting at 530 nm and measuring the amount of parallel and perpendicular light at 575 nm. The FP signal was subsequently normalised to the no compound control. Data were plotted and fitted, and the concentrations resulting in 50% inhibition (IC50) were calculated using the non-linear regression curve fitting model using GraphPad (Prism).
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 441.55, ALogP 3.62, HBA 5, HBD 1, PSA 75.43, QED 0.74
Compound (SMILES): CN1CCN(C(=O)CC[C@H](NC(=O)/C=C/c2cc(Cl)ccc2-n2cnnn2)C(=O)Nc2ccc(C(=O)O)cc2)CC1
InChIKey: MQLPPFVQFCFEGZ-CHJAYFRMSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of coagulation factor XIa (unknown origin) assessed as chromogenic substrate hydrolysis using CS-21(66) as substrate incubated for 1 hr by spectrophotometer based microplate reader method
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 581.03, ALogP 1.7, HBA 9, HBD 3, PSA 162.65, QED 0.3
Compound (SMILES): C[C@@H](Sc1nncn1C)c1cc(F)cc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: YHEDVMQTSHMXJP-LLVKDONJSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 1001 nM (pChEMBL 6)
Descriptors: MW 436.43, ALogP 4.99, HBA 5, HBD 0, PSA 51.02, QED 0.43
Compound (SMILES): COc1ccc(OCCN2CCC(C)CC2)cc1.Cl
InChIKey: VPCREAVSOLBYLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 0.89 nM (pChEMBL 9.050000190734863)
Descriptors: MW 249.35, ALogP 2.81, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): Cc1cc(-c2cnn3c(NC[C@H]4C[C@@](C)(O)C4)cc(Oc4ccccn4)cc23)ccc1C(=O)NC1CC1
InChIKey: UEFIRPJHDWPZBI-CGSFZAOMSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of human hexa-His tagged MPS1 (515 to 795 residue) expressed in Escherichia coli BL2I-DE3 cells incubated for 4 hrs in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 497.6, ALogP 4.96, HBA 7, HBD 3, PSA 100.78, QED 0.32
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cc(Cl)cc(C(F)(F)F)n2)c1
InChIKey: SYYNOCBTDWUWSX-JTQLQIEISA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 441.87, ALogP 4.99, HBA 6, HBD 1, PSA 72.7, QED 0.56
Compound (SMILES): CC(C)(C)C#Cc1ccc(N[C@H]2CC[C@H](O)CC2)c(C(N)=O)c1
InChIKey: IKFBQHGPTKWOJB-SHTZXODSSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Inhibition of GST-tagged dog GRP94 (69 to 337 residues) expressed in Escherichia coli BL21 (DE3) measured after 4 hrs by fluorescent polarization assay
Measurement: IC50 = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 314.43, ALogP 2.9, HBA 3, HBD 3, PSA 75.35, QED 0.75
Compound (SMILES): Cc1ccc(NC(=O)c2cc(C(F)(F)F)cnn2)cc1-c1ccc2c(c1)OC1(CCOCC1)CC(=O)N2C
InChIKey: DAHGBWSDDDZUSG-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 526.52, ALogP 5.02, HBA 6, HBD 1, PSA 93.65, QED 0.52
Compound (SMILES): CC1(O)CCN(c2cccc(NC(=O)c3ccc(NS(=O)(=O)C4(C)CC4)cc3N3CCC4(CC3)CC4)n2)CC1
InChIKey: JMIYYNCDDAIJKD-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 553.73, ALogP 4.36, HBA 7, HBD 3, PSA 114.87, QED 0.47
Compound (SMILES): O=C(N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCCC1c1ccncc1
InChIKey: ZJHAGRRNQMSHTA-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 513.64, ALogP 4.26, HBA 6, HBD 1, PSA 91.56, QED 0.56
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3ccn(C)n3)n2)c(OC)cc1N(C)CCN(C)C(=O)OC
InChIKey: PCOWIWPGWAPOBJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 287.7 nM (pChEMBL 6.539999961853027)
Descriptors: MW 509.57, ALogP 2.96, HBA 11, HBD 3, PSA 138.77, QED 0.33
Compound (SMILES): O=C(O)CN(c1ccc2cnc(Nc3ccc(-n4ccc(CO)n4)cc3F)cc2n1)C1CCNCC1
InChIKey: BZAMUGWDAXKCEU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 491.53, ALogP 2.83, HBA 9, HBD 4, PSA 128.43, QED 0.29
Compound (SMILES): Cl.Cn1cc(CN2CC3(CCN(c4ncc(C(=O)NO)cn4)C3)C2)c2ccc(C#N)cc21
InChIKey: NPDHHPIUUWFZPB-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human full length C-terminal His tagged HDAC2 (1 to 488 residues) expressed in baculovirus-infected Sf9 insect cells using Ac-peptide as substrate incubated for 4 hrs
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 417.47, ALogP 1.67, HBA 8, HBD 2, PSA 110.31, QED 0.49
Compound (SMILES): O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccc(-c2ccc(-c3ccccc3)cc2)o1
InChIKey: SQINUHORCITLSV-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 481.02, ALogP 5.25, HBA 4, HBD 0, PSA 53.76, QED 0.47
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3cnc(N4C[C@@H]5C[C@H]4CO5)cc32)CC1
InChIKey: IMYNWTPXBLCTLR-VMXMFDLUSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 463.58, ALogP 4.03, HBA 7, HBD 1, PSA 79.82, QED 0.73
Compound (SMILES): O=C(NCc1ccc2cc(CN3CCC4(CC4)C3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: PHKKQACVCJUGSG-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 427.51, ALogP 3.09, HBA 5, HBD 2, PSA 82.5, QED 0.51
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3cc(F)c(F)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1S[C@@H]1COC[C@H](n2cc(-c3ccnc(Cl)c3)nn2)[C@H]1O
InChIKey: YUPVGUIUIVRERF-LWOYYXLGSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of biotin-asialofetuin binding to human Gal3 measured after 90 mins by HTRF competition assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 670.07, ALogP 2.04, HBA 14, HBD 3, PSA 162.69, QED 0.19
Compound (SMILES): CC1=C(C(=O)NCc2cccc(CO)c2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: BEOGZWXOINQWDU-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 501.97, ALogP 4.68, HBA 7, HBD 4, PSA 111.78, QED 0.31
Compound (SMILES): O=C(CO)N1CCC2=Nc3c(ccc(Cl)c3Cl)C2(Nc2ccc(C(F)(F)F)cc2)C1
InChIKey: URJWPKRIWFUUQY-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 458.27, ALogP 4.63, HBA 4, HBD 2, PSA 64.93, QED 0.71
Compound (SMILES): O=C(N[C@H](CO)C(F)(F)F)O[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: PQDFWGHFSCOIBZ-JDSLSITLSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.39, ALogP 5.15, HBA 3, HBD 3, PSA 74.35, QED 0.45
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](F)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1F
InChIKey: LMPBRGUYJGJYOI-QPMBAPTHSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of wild-type human STING expressed in digitonin treated HEK293T cells co-expressing IRF3-activated ISRE assessed as IRF3 reporter activation by luciferase reporter gene assay
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 662.4, ALogP 0.32, HBA 18, HBD 4, PSA 269.22, QED 0.21
Compound (SMILES): CC1(NS(=O)(=O)c2ccc(C(=O)Nc3ccnc(N4CCC(F)(F)CC4)c3)c(N3CCC4(CC3)CC4)c2)COC1
InChIKey: XIRIHHJZSDATMZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 575.68, ALogP 4.02, HBA 7, HBD 2, PSA 103.87, QED 0.51
Compound (SMILES): C[C@@H]1CN(c2nccc(NC(=O)c3ccc(NS(=O)(=O)C[C@@H](C)O)cc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: DOLVECCMSLJDFR-RTBURBONSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 544.68, ALogP 2.46, HBA 9, HBD 3, PSA 136.99, QED 0.46
Compound (SMILES): OCCCc1cn(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)nn1
InChIKey: FERWLPKYXZHRKQ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine formation using L-tryptophan as substrate by methylene blue reagent based assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 469.28, ALogP 1.85, HBA 10, HBD 4, PSA 146.51, QED 0.16
Compound (SMILES): CN(CCCCN(C[C@H]1Cc2ncccc2CN1)[C@H]1CCCc2cccnc21)C1CCC(F)(F)CC1
InChIKey: OSKSLFQSLKWAIH-SQHAQQRYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 497.68, ALogP 5.16, HBA 5, HBD 1, PSA 44.29, QED 0.49
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc6c(c5)NCCS6)CC4)ccc3C2=O)C(=O)N1
InChIKey: BFVQEMDCEGSJLY-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.63, ALogP 3.34, HBA 6, HBD 2, PSA 81.75, QED 0.64
Compound (SMILES): CN(C)C[C@@H]1CCN(C(=O)[C@H]2C[C@H](c3c(-c4ccc(F)cc4)[nH]c4c(F)cc(F)cc43)C2)C[C@H]1O
InChIKey: JPIOHUBWNLFDFQ-DWKCODDLSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 485.55, ALogP 4.52, HBA 3, HBD 2, PSA 59.57, QED 0.56
Compound (SMILES): O=C(NCCN1CCCC1)c1cccn2c(=O)c3cc4c(cc3nc12)OC(F)(F)O4
InChIKey: REAWEWPBPHBJKE-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 416.38, ALogP 1.99, HBA 7, HBD 1, PSA 85.17, QED 0.66