lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(C)C[C@H](C)N1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(F)c3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: JPPAZZGREKQIKI-KBPBESRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Surface Plasmon Resonance (SPR) Assay: SPR studies were performed using a Biacore™ T200 instrument (GE Health Sciences Inc.). The BCL6 BTB protein used in the FP assay was biotinylated using the site specific biotinylating enzyme BirA, and then cleaved with TEV protease to produce the BCL6 BTB domain (biotin-thrombin-BCL6 amino acids 1-129; 17 kd) that were use in SPR. This protein was stably captured (1000RU) to streptavidin coupled SA chips (BR-1005-31, GE Health Sciences Inc.) according to the manufacture's protocol. Compounds were dissolved in 100% DMSO at 10 mM and 2-fold serial dilutions were done in 100% DMSO. For SPR analysis the serially titrated compounds were diluted 1/20 into buffer (10 mM HEPES pH7.4, 150 mM NaCl, 0.05% Tween-20, 3 mM EDTA) giving a final concentration of 5% DMSO. The Biacore flow rate was set at 100 ul/min. For KD determinations, single cycle kinetic analysis was performed with an on time of 60 seconds, and an off time of 300 seconds. Curve fitting and KD calculations were done with the Biacore T200 Evaluation software (GE Health Sciences Inc).
Measurement: Kd = 101 nM (pChEMBL 7)
Descriptors: MW 615.04, ALogP 2.7, HBA 10, HBD 3, PSA 151.61, QED 0.3
Compound (SMILES): NCCCC[C@H](NC(=O)C(NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(c1ccccc1)c1ccccc1)C(N)=O
InChIKey: GGAKLYWEFZCVIT-NIEMNNIISA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate assessed as reduction in substrate hydroxylation incubated for 5 mins in presence of beta-NADPH measured by LC-MS/MS analysis
Measurement: IC50 = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 1439.82
Compound (SMILES): COc1cccc(F)c1-c1nccc(C(=O)Nc2ccc(-c3c(C)nn(C)c3C#N)cc2N2C[C@@H](N)C[C@H]2CO)n1
InChIKey: YXFNNHJWPFANTQ-OALUTQOASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA (unknown origin) incubated for 90 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 556.6, ALogP 3.02, HBA 10, HBD 3, PSA 155.21, QED 0.31
Compound (SMILES): O=C(Nc1nnn[nH]1)C1c2ccccc2OC2C=CC=CC21
InChIKey: MEFDXVJUTKLMFA-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 295.3, ALogP 1.43, HBA 5, HBD 2, PSA 92.79, QED 0.87
Compound (SMILES): CCCN(CCc1ccc(CCN(CCC)[C@H]2CCc3nc(N)sc3C2)cc1)[C@H]1CCc2c(O)cccc2C1
InChIKey: SGWUMXOWOUGLMJ-NSOVKSMOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2 receptor expressed in CHO cells assessed as stimulation of [35S]GTPgammaS binding by Perkin elmer analysis
Measurement: EC50 = 13.4 nM (pChEMBL 7.869999885559082)
Descriptors: MW 546.83, ALogP 6.05, HBA 6, HBD 2, PSA 65.62, QED 0.29
Compound (SMILES): COc1ccc(/C=C/C(=O)NC[C@@H](Cc2ccccc2)NS(=O)(=O)c2ccc(C(F)(F)F)cc2)cc1OC
InChIKey: BGZOWQGJIQJZCF-YTIHOSAGSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of human cathepsin B
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 548.58, ALogP 4.44, HBA 5, HBD 2, PSA 93.73, QED 0.35
Compound (SMILES): Cc1cc(OC(F)F)ccc1NC(=O)c1cc(C(=O)NCc2ccc(F)cc2)c(F)cc1Cl
InChIKey: NFAGOVIQVGGRKR-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as increase in luciferase activity incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 480.85, ALogP 5.71, HBA 3, HBD 2, PSA 67.43, QED 0.43
Compound (SMILES): Fc1ccc(Cl)c(Sc2n[nH]c3ncc(-c4cnn(C5CCNCC5)c4)cc23)c1Cl
InChIKey: FCLVBOUURHAHBG-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK C1156Y mutant (unknown origin) using biotin-TK peptide as substrate in presence of ATP incubated for 90 mins by HTRF assay
Measurement: IC50 = 651 nM (pChEMBL 6.190000057220459)
Descriptors: MW 463.37, ALogP 5.34, HBA 6, HBD 2, PSA 71.42, QED 0.4
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3OCCCN3CCOCC3)c2C)c1
InChIKey: FASMPXMQECOSMV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 537.66, ALogP 4.24, HBA 9, HBD 1, PSA 99.97, QED 0.38
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC1CCCCC1)C(=O)N[C@H]1CSSC[C@@H](C(N)=O)NC1=O
InChIKey: IAJUDDNMGIAOGZ-OLDNPOFQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated cAMP production incubated for 30 mins by LANCE cAMP assay
Measurement: EC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 926.14, ALogP -4.18, HBA 13, HBD 15, PSA 413.68, QED 0.02
Compound (SMILES): CC1(C)CCc2c(sc3nc(CO)nc(N4CCN(C(=O)c5ccco5)CC4)c23)C1
InChIKey: MTNSXGOLEYKZOO-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP55940 from human CB2 receptor expressed in HEK293 cell membranes assessed as inhibition constant incubated for 90 mins by liquid scintillation spectrometry analysis
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 426.54, ALogP 3.25, HBA 7, HBD 1, PSA 82.7, QED 0.69
Compound (SMILES): C[C@@]12CC[C@@H]3c4ccc(OCCCN5CCCC5)cc4CC[C@H]3[C@@H]1CCC2N1CCCC1
InChIKey: PUEQNBHYHQKBQD-YORHAQRYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of N-alpha-[methyl-3H]-methylhistamine dihydrochloride from recombinant human histamine H3 receptor expressed in CHO-K1 cells assessed as inhibition constant incubated for 30 mins by liquid scintillation analysis
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 436.68, ALogP 5.87, HBA 3, HBD 0, PSA 15.71, QED 0.52
Compound (SMILES): CCCCCC(=O)N1C[C@H](F)C[C@H]1C(=O)N(C)[C@H](C(=O)N[C@@H](CCNC(=O)c1ccccc1)C(=O)NO)C(C)CC
InChIKey: KKMGMVINNFYZQX-LIOLAMKISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 577.7, ALogP 2.19, HBA 6, HBD 4, PSA 148.15, QED 0.14
Compound (SMILES): CN1CCN(c2ccc(Nc3nccc(Nc4ccc5[nH]ccc5c4)n3)cc2)CC1
InChIKey: UZEBBZIOFFFKAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type EGFR (unknown origin) expressed in baculovirus expression system by ELISA
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 399.5, ALogP 4.2, HBA 6, HBD 3, PSA 72.11, QED 0.47
Compound (SMILES): Clc1ccc(-n2cc(CNC[C@@H]3CCCOC3)nn2)c(Cl)c1
InChIKey: VSIADCQRJWOKCW-NSHDSACASA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]-methylspiperone from D4 (unknown origin) receptor expressed in HEK293T cells assessed as inhibition constant
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 341.24, ALogP 3.09, HBA 5, HBD 1, PSA 51.97, QED 0.91
Compound (SMILES): C=CC(=O)Nc1ccc2[nH]c(=O)n(C3CCN(Cc4ccc(-c5nc(C)c(=O)[nH]c5-c5ccccc5)cc4)CC3)c2c1
InChIKey: VDTRPZUYLDIREH-UHFFFAOYSA-N
Target: RAC-gamma serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y243
Assay: Inhibition of wild-type AKT3 (unknown origin) by HTRF KinEASE assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 560.66, ALogP 5.02, HBA 6, HBD 3, PSA 115.88, QED 0.24
Compound (SMILES): O=C(O)c1cc(-c2ccc(/C=N/Nc3nc4nonc4nc3Nc3ccccc3)o2)ccc1Cl
InChIKey: BKOFAWBQRGSHGD-BHGWPJFGSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08069
Assay: Inhibition of IGF-1R (unknown origin)
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 475.85, ALogP 4.81, HBA 10, HBD 3, PSA 151.56, QED 0.22
Compound (SMILES): O=C(CCCCCCNC(=O)C(O)(O)C(F)(F)F)Nc1nc2ccccc2s1
InChIKey: VCBKMQANWHYGLM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant HDAC6 (unknown origin) incubated for 3 hrs by chemiluminescent assay
Measurement: IC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 419.43, ALogP 2.54, HBA 6, HBD 4, PSA 111.55, QED 0.37
Compound (SMILES): O=C(O)c1ccc2c(c1)nc(NCc1ccccc1)c1ncccc12
InChIKey: VBKHXXPYOSWXSA-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of wild type human CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 4.09, HBA 4, HBD 2, PSA 75.11, QED 0.55
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2ccccc2C#Cc2cnc(C(=O)O)cc2OC)c2ncccc12
InChIKey: WIQKPAGMWRUXEO-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 503.54, ALogP 3.94, HBA 7, HBD 2, PSA 127.71, QED 0.36
Compound (SMILES): CP(C)(=O)c1ccccc1-c1ccc(N2CC(CO)[C@@H](NC(=O)Nc3ccc(Cl)cc3F)C2=O)c(F)c1F
InChIKey: UDKGTLKMPMSTQV-PYFQUHSISA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 565.92, ALogP 4.82, HBA 4, HBD 3, PSA 98.74, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(COC(=O)c3ccc4c(c3)C(=O)N(c3ccccc3Cl)C4=O)nn2)cc1
InChIKey: MSUMULVHTXISHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human transmembrane carbonic anhydrase 4 using 4-nitrophenyl acetate as substrate assessed as inhibition constant by spectrophotometric analysis
Measurement: Ki = 36.13 nM (pChEMBL 7.440000057220459)
Descriptors: MW 537.94, ALogP 2.73, HBA 9, HBD 1, PSA 154.55, QED 0.29
Compound (SMILES): CNCc1cc(C)c(-c2cc3c(-c4cnn(C)c4)n[nH]c3cn2)c(F)c1
InChIKey: YZXSIGGVKBZQGJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) in presence of ATP
Measurement: IC50 = 1507 nM (pChEMBL 5.820000171661377)
Descriptors: MW 350.4, ALogP 3.19, HBA 5, HBD 2, PSA 71.42, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)Nc2cc(-c3ccccc3-c3nn[nH]n3)cc3c2OCCCC3c2ccccc2)cc1
InChIKey: MIJWCIIAFVQEQD-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of TDO (unknown origin) expressed in HEK cells
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 516.61, ALogP 6.79, HBA 5, HBD 3, PSA 104.82, QED 0.24
Compound (SMILES): CCOc1cc(N)n2nc(Nc3cc(OC)ccn3)c(C#N)c2n1
InChIKey: PSVVFOKDFJMUAF-UHFFFAOYSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Inhibition of recombinant human sPLA2-V
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 325.33, ALogP 1.73, HBA 9, HBD 2, PSA 123.38, QED 0.73
Compound (SMILES): CC(C)=CCc1ccc(O)c([C@]2(O)c3c(O)cc(C)cc3C(=O)C2(C)C)c1O
InChIKey: JIIKZACQDAPJRU-HSZRJFAPSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Chlorocebus aethiops
UniProt: O77760
Assay: Inhibition of african green monkey SOAT1 expressed in CHO cells assessed as reduction cholesteryl ester synthesis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.46, ALogP 4.08, HBA 5, HBD 4, PSA 97.99, QED 0.6
Compound (SMILES): CC[C@H]1CN(c2nc3ccc(Cl)cc3s2)CCC1CCOc1cc(CC(=O)O)ccc1Cl
InChIKey: KDIUXOKNJHLPLN-BHWOMJMDSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at Gal4-fused human PPAR-gamma ligand binding domain expressed in CHO-K1 cells assessed as receptor transactivation incubated for 24 to 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 493.46, ALogP 6.55, HBA 5, HBD 1, PSA 62.66, QED 0.39
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C5CC5)c(OC)c4)nn32)CC1
InChIKey: NVDXHXCRQAOJQR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Tec (SINGLE PROTEIN), Homo sapiens
UniProt: P42680
Assay: Inhibition of TEC (unknown origin) preincubated for 1 hrs followed by substrate addition and measured after 1 hrs in the presence of ATP at Km concentration by TR-FRET assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 479.58, ALogP 3.32, HBA 7, HBD 2, PSA 111.71, QED 0.59
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]c(C)c(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: NTNKQRBKOGURQE-BWWOCIMWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using relaxed pBR322 DNA as substrate after 30 mins in presence of potassium glutamate by fluorescence assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 941.9, ALogP 4.39, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): CC(C)(CC(=O)N1CCN(c2ccc(O)cn2)CC1)c1ccccc1
InChIKey: QKXKVJJLPPTDJE-UHFFFAOYSA-N
Target: NADP-dependent malic enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P48163
Assay: Inhibition of His-tagged human recombinant full length ME1 using L-malate and beta-NADP+ as substrate preincubated with enzyme for 5 mins followed by beta-NADP+ challenge and incubated under shaking for 5 mins followed by incubation for 2 hrs without shaking by resorufin dye based fluorescence analysis
Measurement: IC50 = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 339.44, ALogP 2.8, HBA 4, HBD 1, PSA 56.67, QED 0.93
Compound (SMILES): COc1ccc(COc2cccc3ccc(C(=O)NCc4ccc(C(=O)NO)cc4)nc23)cc1
InChIKey: JRPMIIFAHPIZMV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using Boc-Lys(Ac)-AMC or Boc-Lys(Tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 2 hrs by fluorescence assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 457.49, ALogP 3.87, HBA 6, HBD 3, PSA 109.78, QED 0.27
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccccc3[C@]1(C)CCN2CCN(C)c1ccccc1
InChIKey: ZSVDVLXZLLJKLW-YFXJRYMSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5BJF2
Assay: Displacement of [3H]DTG from sigma 2 receptor (unknown origin) assessed as inhibition constant in presence of (+)-SKF10047 by radioligand binding assay
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 334.51, ALogP 4.35, HBA 2, HBD 0, PSA 6.48, QED 0.82
Compound (SMILES): C[C@@]12CC[C@@H]3[C@@](CC[C@H]4[C@@]3(C)CCC[C@@]4(C)C(=O)OCc3ccc(Br)cc3)(CC1=O)C2
InChIKey: TXQMEZSXSBDBKA-FIVJYGDRSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibition of CDC25B (unknown origin) by DAS-ELISA
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 487.48, ALogP 6.86, HBA 3, HBD 0, PSA 43.37, QED 0.44
Compound (SMILES): CN1CC2CCC(C1=O)N2c1ncc2[nH]nc(-c3cnn(CCN4CCOCC4)c3)c2n1
InChIKey: LSRBAFLNXOUPIC-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: HTRF Assay (3 uM ATP): ALK2 (aa 147-end) was obtained from BPS biosciences. The enzymatic assays were conducted in white 384-well polystyrene plates in a final volume of 8 μL. The inhibitors were serially diluted in DMSO and added to the plate wells prior to addition of the other reaction components. The assays were carried out at 25° C. in the assay buffer (50 mM HEPES, pH 7.1, 10% Glycerol, 0.01% Brij50, 10 mM MgCl2, 1 mM EGTA, 5 mM DTT, and 0.01% BSA), containing 50 nM LANCE Ultra ULight-DNA Topoisomerase 2-alpha peptide (Perkin Elmer TRF0130), and 3 uM ATP. The final concentration of DMSO in the assay was 1% and the enzyme concentration was 2.5 nM for ALK2. The reactions were allowed to proceed for 2-4 hr after which, the reaction was quenched by addition of EDTA at a final concentration of 20 mM along with 1.5 nM LANCE Ultra Europium-anti-phospho-DNA Topoisomerase 2-alpha (Thr1342) antibody (Perkin Elmer TRF0218). The reaction was read on a PHERAstar FS plate reader (BMG Labtech). IC50 determination was performed by fitting percent control activity versus the log of the inhibitor concentration using the IDBS XLFit and GraphPad Prism 5.0 software.
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 437.51, ALogP 0.36, HBA 9, HBD 1, PSA 108.3, QED 0.61
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)c(Cl)c3F)c3c(=O)n(C)cnc32)c(Cl)c(F)n1
InChIKey: IPDZTATYYQZXIC-LBPRGKRZSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Surface Plasmon Resonance (SPR) Assay: SPR studies were performed using a Biacore™ T200 instrument (GE Health Sciences Inc.). The BCL6 BTB protein used in the FP assay was biotinylated using the site specific biotinylating enzyme BirA, and then cleaved with TEV protease to produce the BCL6 BTB domain (biotin-thrombin-BCL6 amino acids 1-129; 17 kd) that were use in SPR. This protein was stably captured (1000RU) to streptavidin coupled SA chips (BR-1005-31, GE Health Sciences Inc.) according to the manufacture's protocol. Compounds were dissolved in 100% DMSO at 10 mM and 2-fold serial dilutions were done in 100% DMSO. For SPR analysis the serially titrated compounds were diluted 1/20 into buffer (10 mM HEPES pH7.4, 150 mM NaCl, 0.05% Tween-20, 3 mM EDTA) giving a final concentration of 5% DMSO. The Biacore flow rate was set at 100 ul/min. For KD determinations, single cycle kinetic analysis was performed with an on time of 60 seconds, and an off time of 300 seconds. Curve fitting and KD calculations were done with the Biacore T200 Evaluation software (GE Health Sciences Inc).
Measurement: Kd = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 635.46, ALogP 2.97, HBA 10, HBD 3, PSA 151.61, QED 0.27
Compound (SMILES): O=C(Nc1cnccc1C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: KDUHTFCGEYDKBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK-3beta (unknown origin) assessed as decrease in tau phosphorylation by high content cell based assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 350.3, ALogP 3.1, HBA 4, HBD 2, PSA 83.98, QED 0.89
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H]1CSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@@H](Cc2c[nH]c3ccccc23)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC1=O)[C@@H](C)CC
InChIKey: AXUOIRLEFGBIDH-YQQUIGGJSA-N
Target: Albumin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P02770
Assay: Binding affinity to rat albumin assessed as dissociation constant by surface plasmon resonance assay
Measurement: Kd = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 2224.53
Compound (SMILES): Cc1cn(-c2cncc(Cl)c2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc12
InChIKey: OEPNIHKANHUDFT-UHFFFAOYSA-N
Target: Sodium channel protein type 1 subunit alpha/beta-1/beta-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60939
Assay: Inhibition of human Nav1.1/beta1/2 transfected in HEK293-A cells assessed as inhibition of channel current incubated for 5.5 mins by high-throughput electrophysiology system analysis
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 389.86, ALogP 3.21, HBA 5, HBD 1, PSA 81.06, QED 0.74
Compound (SMILES): CCN([C@@H](C(=O)O)C(C)C)S(=O)(=O)c1ccc(-c2nc(-c3ccc(C)s3)no2)cc1
InChIKey: ZVQKPPCVSXIXMD-QGZVFWFLSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 (34 to 660 residues) expressed in CHO cells using (7-methoxycoumarin-4-y1)-acetyl-Pro-Leu-Gly-Leu-[3-(2,4-dinitropheny1)-L-2,3-diaminopropionyl]-Ala-Arg-NH2 as substrate preincubated with enzyme for 30 mins followed by substrate addition and measured after 10 mins by fluorescence based analysis
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 449.55, ALogP 3.89, HBA 7, HBD 1, PSA 113.6, QED 0.55
Compound (SMILES): CCCC(CCC)Oc1ccc(-c2ccccc2-c2nn[nH]n2)cc1NC(=O)Nc1ccc(C)cc1
InChIKey: GWYRYMVYQSUKAK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 484.6, ALogP 6.83, HBA 5, HBD 3, PSA 104.82, QED 0.23
Compound (SMILES): Cc1ccc2cccnc2c1S(=O)(=O)Nc1ccccc1C#Cc1ccc(C(=O)O)nc1
InChIKey: NZNLHBUIPSPALM-UHFFFAOYSA-N
Target: Monocarboxylate transporter 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15427
Assay: Binding affinity to full-length C-terminal GFP-tagged human MCT4 incubated for 1 hrs by fluorescence cross-correlation spectroscopy analysis
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 443.48, ALogP 3.84, HBA 5, HBD 2, PSA 109.25, QED 0.46
Compound (SMILES): CCc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CCCC6(CNC(=O)O6)C5)nc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)c12
InChIKey: QYFILTBBCHWBQW-AGCLJLFVSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12D mutant in human ASPC1 cells assessed as reduction in ERK1/2 phosphorylation level incubated for 2 hrs by MSD assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 648.69, ALogP 5.43, HBA 9, HBD 2, PSA 112.94, QED 0.28
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4cccnc4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: JHXPVVRDTOITEP-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 472.98, ALogP 5.11, HBA 5, HBD 1, PSA 79.7, QED 0.42
Compound (SMILES): O=C(CCCN1CCC(N2CC(=O)N3C(Cc4c([nH]c5ccccc45)C3c3ccc4c(c3)OCO4)C2=O)CC1)NO
InChIKey: JONSWONOTIBALH-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin)
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 559.62, ALogP 2.33, HBA 7, HBD 3, PSA 127.44, QED 0.31
Compound (SMILES): CC(O)(CCCc1ccccc1)c1cc(C(=O)N2Cc3ccccc3C2)ccc1O
InChIKey: LMAOUHXCKLNUDD-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Binding affinity to Grp94 (unknown origin) incubated for 24 hrs by fluorescence polarization assay
Measurement: IC50 = 95400 nM (pChEMBL 4.019999980926514)
Descriptors: MW 401.51, ALogP 4.78, HBA 3, HBD 2, PSA 60.77, QED 0.62
Compound (SMILES): CN(C)c1ccc2c(-c3ccc(-c4cn(CCCCCn5cc(CCCCCCN6CCC(OC(=O)Nc7ccc(F)cc7-c7ccc(F)c(Cl)c7)CC6)nn5)nn4)cc3C(=O)[O-])c3ccc(=[N+](C)C)cc-3oc2c1
InChIKey: ONOZLVJQXQZLPL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M3 receptor expressed in human HEK293T cell membranes by radioligand competition binding based analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1039.63
Compound (SMILES): N#Cc1cccc(-c2ccc3ncc(-c4cc(F)cc(F)c4)c(N4CCC(N)CC4)c3c2)c1O
InChIKey: GHILNKWBALQPDP-UHFFFAOYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Agonist activity at human SST1 receptor expressed in CHO-K1 cells assessed as inhibition of NKH477-induced intracellular cAMP accumulation incubated for 20 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 456.5, ALogP 5.35, HBA 5, HBD 2, PSA 86.17, QED 0.43
Compound (SMILES): CCCCc1ccc(-c2ccc(-c3cc(C(=O)O)c4cc(Br)ccc4n3)o2)cc1
InChIKey: QXOMZRAYIBZPJH-UHFFFAOYSA-N
Target: Eukaryotic initiation factor 4A-I (SINGLE PROTEIN), Homo sapiens
UniProt: P60842
Assay: Competitive inhibition of human recombinant N-terminal His6-tagged eIF4A expressed in Escherichia coli BL21 CodonPlus cells using 250 uM ATP and varying concentration of yeast RNA as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 1 to 7 hrs by Malachite green ATPase assay
Measurement: Ki = 9590 nM (pChEMBL 5.019999980926514)
Descriptors: MW 450.33, ALogP 6.97, HBA 3, HBD 1, PSA 63.33, QED 0.34
Compound (SMILES): C=CC(=O)N1CC2(CC(n3nc(-c4ccc5nn(CCOC)cc5c4)c(-c4c(Cl)c(C)cc5[nH]ncc45)c3C)C2)C1
InChIKey: GVYWKAJMIXYEAW-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Scintillation Proximity Assay (SPA): Assays were run using 384-well plates (781207/Greiner) in which one column was designated as the high signal (no inhibition) control, and contained DMSO with no test compound, and another column was designated as the low signal control (maximal inhibition), and contained no protein. Serial dilutions of compounds to be tested were added to the assay plate (resulting in duplicate 11-point dose response with semi-log compound dilutions from 50 μM to 0.5 nM or from 5 μM to 0.05 nM for the most potent compounds). A 1/20 isotopic dilution of labeled (Compound B) and non-labeled covalent (Compound A) probe was prepared and added to all wells on the plate. The reaction was started by addition of KRasG12C (M1-K169, biotinylated on the N-terminus) to the compounds and incubated for 2 hours with continuous agitation allowing for full modification of KRasG12C with probe or test compounds. Final concentrations in an assay volume of 40 μL were 10 nM KRasG12C, 25 nM radio-ligand and 475 nM unlabelled ligand. The assay buffer contained 20 mM Tris-HCl pH 7.5 (Invitrogen), 150 mM NaCl (Sigma Aldrich), 0.1 mM MgCl2 (Sigma Aldrich), and 0.01% Tween-20 (Sigma Aldrich). Following addition of 50 μL of a 400 μg/ml. suspension of streptavidin-coated YSi beads (Perkin Elmer), plates were incubated for a further 30 min with continuous agitation before reading the plates on a scintillation counter (Topcount NXT 384 (Packard).
Measurement: IC50 = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 570.1, ALogP 5.71, HBA 7, HBD 1, PSA 93.86, QED 0.25
Compound (SMILES): O=C(Nc1ccc(-c2ccc(F)cn2)cc1)c1cc2sc(NCCN3CCOCC3)nc2s1
InChIKey: RKMXNTQXGVOORY-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 483.59, ALogP 4.56, HBA 8, HBD 2, PSA 79.38, QED 0.4
Compound (SMILES): O=C(CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCCC[C@@H](NS(=O)(=O)c2ccc(OCc3cc(Br)cc(Br)c3)cc2)C(=O)NO)c1)NCCC[C@@H](NS(=O)(=O)c1ccc(OCc2cc(Br)cc(Br)c2)cc1)C(=O)NO
InChIKey: JQLHAXGMYALIFJ-AWSIMMLFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human recombinant MMP-2 expressed in mouse cells using Mca-Lys-Pro-Leu-Gly-Leu-Dap(Dnp)-Ala-Arg-NH2 as substrate preincubated with enzyme for 3 hrs followed by substrate addition and measured every 10 secs for 15 mins by fluorescence based analysis
Measurement: IC50 = 4660 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1402.83
Compound (SMILES): O=C[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H]1[C@H]2CCC[C@H]2CN1C(=O)COc1ccc(Cl)c(Cl)c1
InChIKey: LQMJXKADORALLN-ICWLNENESA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of eGFP-fused SARS-CoV-2 main protease transfected in HEK293T/17 cells incubated for 3 days by flow cytometry analysis
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 496.39, ALogP 2.21, HBA 5, HBD 2, PSA 104.81, QED 0.54
Compound (SMILES): CCOC1=CS(=O)(=O)c2cc3c(Nc4ccc5scnc5c4)ncnc3cc21
InChIKey: DGOLQKDWHOHSFK-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin) assessed as dissociation constant by kinomescan assay
Measurement: Kd > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 410.48, ALogP 4.11, HBA 8, HBD 1, PSA 94.07, QED 0.54
Compound (SMILES): C[C@H]1CO[C@@H](c2ccc(N)nc2)CN1CC[C@@H]1CC[C@H](CNC(=O)c2cc3ccccc3[nH]2)C1
InChIKey: QIUNPJREZURMGC-AJGMTHFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylscopolamine from human dopamine D2 receptor expressed in HEK293 cell membranes incubated for 90 mins by microbeta scintillation counting analysis
Measurement: Ki = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 461.61, ALogP 4.14, HBA 5, HBD 3, PSA 96.27, QED 0.49
Compound (SMILES): CCc1sc(-c2csc(Nc3cccc(F)c3)n2)nc1-c1ccccc1
InChIKey: USAWQYSNSMGYSO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 665.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 381.5, ALogP 6.38, HBA 5, HBD 1, PSA 37.81, QED 0.44
Compound (SMILES): CC(C)(C(=O)Nc1ccc(-c2cncc(C(F)(F)F)n2)cc1F)c1csc(NS(=O)(=O)C2CC2)n1
InChIKey: OKFGIMQRDHOBOP-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of human CTPS1 preincubated for 10 mins followed by substrate addition and measured after 30 to 60 mins by RFMS assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 529.54, ALogP 4.58, HBA 7, HBD 2, PSA 113.94, QED 0.43
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)CN(CCCCC3CCN(Cc4ccccc4)CC3)C(=O)c3cc(=O)c4ccccc4o3)c2c1
InChIKey: LHSUEACWFJGZKG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AchE expressed in human HEK293 cells using acetylthiocholine as substrate preincubated for 10 mins followed by substrate addition and measured after 5 to 8 mins by DTNB based Ellman's spectrophotometric method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 648.8, ALogP 6.17, HBA 6, HBD 2, PSA 107.88, QED 0.14
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc4c(c3)CN(C)CC4)nc2n1-c1cccc(C(F)(F)F)n1
InChIKey: RAVOWWGMSYDIEV-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of WEE1 in human U2OS cells incubated for 1 hr by mesoscale discovery assay
Measurement: IC50 = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 481.48, ALogP 3.91, HBA 8, HBD 1, PSA 80.87, QED 0.44
Compound (SMILES): CCCOc1ccc2c(c1)C(=O)CC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)O2
InChIKey: JHHSEVNLVXISKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P43166
Assay: Binding affinity to human CA7 assessed as inhibition constant
Measurement: Ki = 75.8 nM (pChEMBL 7.119999885559082)
Descriptors: MW 475.52, ALogP 3.04, HBA 8, HBD 1, PSA 142.07, QED 0.5
Compound (SMILES): Clc1cc(Cl)cc(Nc2nc(-c3nc(-c4ccncc4)cs3)cs2)c1
InChIKey: KKOVBJGPFDOHKX-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 2343 nM (pChEMBL 5.630000114440918)
Descriptors: MW 405.33, ALogP 6.38, HBA 6, HBD 1, PSA 50.7, QED 0.43
Compound (SMILES): C=C1CC[C@@H](O[C@H]2C[C@@](O)([C@H](C)NC(=O)c3[nH]cc(Cl)c3Cl)[C@H](O)[C@@H](C)O2)[C@@H]2CC[C@H](C)[C@H](/C(O)=C3\C(=O)[C@H](C(C)C)N([C@@H]4O[C@@H](C)[C@@H](OC(N)=O)[C@@H](OC(C)=O)[C@H]4OC)C3=O)[C@@H]12
InChIKey: LGQLJKHATNDFOW-CZSJUKBWSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase supercoiling activity using relaxed pBR322 DNA as substrate after 30 mins in presence of potassium glutamate by fluorescence assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 927.87, ALogP 4.08, HBA 14, HBD 6, PSA 258.5, QED 0.06
Compound (SMILES): CC(C)n1nc(-c2nnc(C3CCN(CCCO)CC3)o2)c2ccccc21.O=C(O)C(=O)O
InChIKey: UUNYODPWYANEIK-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 2 mins in presence of NADPH regenerating system by LC-MS/MS analysis
Measurement: IC50 > 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 369.47, ALogP 3.23, HBA 7, HBD 1, PSA 80.21, QED 0.72
Compound (SMILES): C[C@H]1CN(C)CCN1c1cc(NC(=O)Cn2cc(-c3cc(C(N)=O)c(O)cc3F)c3c(=O)n(C)cnc32)c(Cl)cn1
InChIKey: JBGHAGWRFHZKDB-AWEZNQCLSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Surface Plasmon Resonance (SPR) Assay: SPR studies were performed using a Biacore™ T200 instrument (GE Health Sciences Inc.). The BCL6 BTB protein used in the FP assay was biotinylated using the site specific biotinylating enzyme BirA, and then cleaved with TEV protease to produce the BCL6 BTB domain (biotin-thrombin-BCL6 amino acids 1-129; 17 kd) that were use in SPR. This protein was stably captured (1000RU) to streptavidin coupled SA chips (BR-1005-31, GE Health Sciences Inc.) according to the manufacture's protocol. Compounds were dissolved in 100% DMSO at 10 mM and 2-fold serial dilutions were done in 100% DMSO. For SPR analysis the serially titrated compounds were diluted 1/20 into buffer (10 mM HEPES pH7.4, 150 mM NaCl, 0.05% Tween-20, 3 mM EDTA) giving a final concentration of 5% DMSO. The Biacore flow rate was set at 100 ul/min. For KD determinations, single cycle kinetic analysis was performed with an on time of 60 seconds, and an off time of 300 seconds. Curve fitting and KD calculations were done with the Biacore T200 Evaluation software (GE Health Sciences Inc).
Measurement: Kd = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 583.02, ALogP 2.17, HBA 10, HBD 3, PSA 151.61, QED 0.31
Compound (SMILES): C[C@@H]1C[C@@H]([C@H](O)CC2CC(=O)N(CC(=O)N(C)C)C(=O)C2)C(=O)[C@@H](C)C1
InChIKey: OIJOPHJUWUWQSD-NZBPQXDJSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Binding affinity to FKBP12 (unknown origin)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 366.46, ALogP 0.84, HBA 5, HBD 1, PSA 94.99, QED 0.73
Compound (SMILES): COc1c(CC=C(C)C)c(=O)[nH]c2c(OC)c(O)ccc12
InChIKey: AZFKJXQYMUMVEP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at GST-tagged PPAR-gamma ligand binding domain (unknown origin) assessed as recruitment of fluorescein-labeled SRC1 coactivator peptide by LanthaScreen TR-FRET Coactivator assay
Measurement: EC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 289.33, ALogP 2.76, HBA 4, HBD 2, PSA 71.55, QED 0.85
Compound (SMILES): COc1cc(N2CCC(N(C)C)CC2)ccc1Nc1ncc(Cl)c(Nc2cccc(B(O)O)c2)n1
InChIKey: HNUKDWWDAQPXIM-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) L1196M mutant expressed in baculovirus-infected Sf21 cells using LANCE Ultra ULight-PolyGT substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 33.7 nM (pChEMBL 7.46999979019165)
Descriptors: MW 496.81
Compound (SMILES): O=C(Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1)N1CCc2ccccc21
InChIKey: COYVFENBIAJDFY-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: In Vitro Assay: The effectiveness of compounds of the present invention as ROCK inhibitors can be determined in a 30 μL assay containing 20 mM HEPES, pH 7.5, 20 mM MgCl2, 0.015% Brij-35, 4 mM DTT, 5 μM ATP and 1.5 μM peptide substrate (FITC-AHA-AKRRRLSSLRA-OH). Compounds were dissolved in DMSO so that the final concentration of DMSO was <2%, and the reaction was initiated with Rho kinase variants. After incubation, the reaction was terminated by the addition of EDTA and the phosphorylated and non-phosphorylated peptides separated using a LABCHIP® 3000 Reader (Caliper Life Sciences). Controls consisted of assays that did not contain compound, and backgrounds consisted of assays that contained enzyme and substrate but had EDTA from the beginning of the reaction to inhibit kinase activity. Compounds were tested in dose-response format, and the inhibition of kinase activity was calculated at each concentration of compound. The inhibition data were fit using a curve-fitting program to determine the IC50; i.e., the concentration of compound required to inhibit 50% of kinase activity.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 381.44, ALogP 3.72, HBA 3, HBD 1, PSA 66.06, QED 0.59
Compound (SMILES): COc1cc(CCc2ccccc2)c(C(=O)O)c(O)c1C/C=C(\C)CC=C(C)C
InChIKey: WNQYHTVUADEJHB-LDADJPATSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPARalpha (unknown origin)
Measurement: EC50 = 906 nM (pChEMBL 6.039999961853027)
Descriptors: MW 394.51, ALogP 5.73, HBA 3, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): O=C(Nc1cnccc1-c1ccc(F)cc1C(F)(F)F)c1ccnc(NC(=O)C2CC2)c1
InChIKey: COJODIOMIPYEGM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GST tagged GSK-3beta (unknown origin) incubated for 1 hrs by HTRF assay
Measurement: IC50 = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 444.39, ALogP 4.9, HBA 4, HBD 2, PSA 83.98, QED 0.55
Compound (SMILES): O=C(O)c1ccnc(NCc2cccc(F)c2)c1
InChIKey: YFUUKCJIHIACCK-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3R0
Assay: Inhibition of KDM4C (unknown origin) incubated for 20 mins by Alphascreen assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 246.24, ALogP 2.53, HBA 3, HBD 2, PSA 62.22, QED 0.87
Compound (SMILES): CC(C)c1sc(-c2csc(Nc3cccc(F)c3)n2)nc1-c1ccccc1
InChIKey: BWTASRQWAGDHFT-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using 7-ethyl-0-resorufin as substrate incubated for 30 mins in presence of NADPH by EROD assay
Measurement: IC50 = 2395 nM (pChEMBL 5.619999885559082)
Descriptors: MW 395.53, ALogP 6.94, HBA 5, HBD 1, PSA 37.81, QED 0.4
Compound (SMILES): CN(CC(=O)NC1CCCCC1)C(=O)CCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: ZQUYISBPDUWNLC-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Partial agonist activity at human D4 receptor expressed in HEK293T cells assessed as inhibition of forskolin-induced cAMP production incubated for 1 hr by HTRF analysis
Measurement: IC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 469.46, ALogP 3.8, HBA 4, HBD 1, PSA 55.89, QED 0.63
Compound (SMILES): C#CCO[C@@H]1[C@H](C)[C@@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)O[C@H]1n1nc(-c2ccc(C)cc2)c2c(N)ncnc21
InChIKey: VCIZYTQJDGPPDJ-CLQHIKNWSA-N
Target: Tyrosine-protein kinase Lyn (SINGLE PROTEIN), Homo sapiens
UniProt: P07948
Assay: Inhibition of LYN (unknown origin) at 1 uM by kinase-profiling analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 579.61, ALogP 3.45, HBA 11, HBD 1, PSA 148.52, QED 0.19
Compound (SMILES): COc1ccc(OC)c(-n2nnc(C(=O)Nc3cc(C(C)(C)C)ccc3NC(=O)OC(C)(C)C)c2C)c1
InChIKey: CUNUZLYVMVYOSX-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Antagonist activity at human PXR in human HepG2 cells co-expressing luciferase gene under control of CYP3A4 promoter assessed as inhibition in rifampicin-induced receptor activation incubated for 24 hrs by luminescence based analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 509.61, ALogP 5.49, HBA 8, HBD 2, PSA 116.6, QED 0.45
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3nc4ccc(C(F)(F)F)cc4n3[C@H](C)c3ccc(F)cc3)cc2)cc1
InChIKey: KPMTUCCYXWPTAN-HXUWFJFHSA-N
Target: Nuclear receptor ROR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92753
Assay: Inverse agonist activity at human GAL4-fused RORbeta LBD transfected in 293T cell measured after 24 hrs by dual luciferase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 609.65, ALogP 7.45, HBA 5, HBD 1, PSA 81.06, QED 0.19
Compound (SMILES): CC(C)Oc1ccc2c(c1)OC1(CCN(c3ccc(S(N)(=O)=O)cc3[N+](=O)[O-])CC1)CC2=O
InChIKey: WMQZROFIRWJGMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human CA9 assessed as inhibition constant
Measurement: Ki = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 475.52, ALogP 3.03, HBA 8, HBD 1, PSA 142.07, QED 0.51
Compound (SMILES): Cn1nccc1-n1c([C@@H]2CSCN2c2ncnc3[nH]cnc23)nc2cccc(Cl)c2c1=O
InChIKey: QYNRNMIXOUFJAP-ZDUSSCGKSA-N
Target: Phosphatidylinositol 3-kinase catalytic subunit type 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O88763
Assay: Inhibition of PI3Kalpha in rat Rat1 cells reduction in phosphorylation of AKT at Ser473 residue incubated for 2 hrs by alpha screen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.93, ALogP 2.69, HBA 10, HBD 1, PSA 110.41, QED 0.43
Compound (SMILES): Cc1cc(CNCCCCCCC(=O)NO)ccc1F
InChIKey: JUPDVVWNENNSPJ-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 expressed in Escherichia coli BL21 (DE3) cells by using Boc-L-Lys(Ac)-AMC as substrate measured after 24 hrs by fluorescence based analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 282.36, ALogP 2.68, HBA 3, HBD 3, PSA 61.36, QED 0.37
Compound (SMILES): COC(=O)C1(c2ccccc2)CC1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: ZQZLNUMNWMAXIZ-BNERBJGHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-U69593 from KOR receptor (unknown origin) assessed as inhibition constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 405.54, ALogP 4.05, HBA 4, HBD 1, PSA 49.77, QED 0.78
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(Cl)c(Cl)c(Cl)c4)nn32)CC1
InChIKey: LXOADFXFUMUSSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubated for 3 hrs by HTRF-based analysis
Measurement: IC50 = 136.2 nM (pChEMBL 6.869999885559082)
Descriptors: MW 482.8, ALogP 4.39, HBA 5, HBD 2, PSA 93.25, QED 0.5
Compound (SMILES): C=CC(=O)N1CCC(C2CCNc3c(C(N)=O)c(-c4cc(OC)c(C)c(OC)c4)nn32)CC1
InChIKey: ZFDGMDVYMNWICG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK phosphorylation at Tyr 223 residue in human Ramos cell incubated for 3 hrs by HTRF-based analysis
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 453.54, ALogP 2.76, HBA 7, HBD 2, PSA 111.71, QED 0.65
Compound (SMILES): CCOC(=O)c1ncc2[nH]c3ccccc3c2c1COC
InChIKey: IUHKSTINHDUYRO-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Binding affinity to human recombinant GABAA alpha5 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 284.31, ALogP 3.04, HBA 4, HBD 1, PSA 64.21, QED 0.75