lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: YLVBQGLIQXQGPH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2b in human THP1 cells assessed as inhibition of human MCP1 induced calcium flux by fluo-4 dye based fluorescence assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.76, ALogP 2.12, HBA 5, HBD 2, PSA 89.07, QED 0.77
Compound (SMILES): CN(CCCCc1ccccc1)c1nc(-c2cccnc2)nc2ccccc12
InChIKey: IJCHLSOUODSNEP-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04062
Assay: High Throughput Screening (HTS) by Fluorescence Polarization (pH = 7.2): The enzyme in GCase enzyme activity buffer (25 μL/well) was added to a 384-well black plate. The fluorescent probe 3 (25 nL/well, 50 nM final concentration) was transferred to a 384-well black plate using a Labcyte Echo 550 Liquid Handler system. Compounds in DMSO stock solution (50 nL) were transferred to the plate. The plate was shaken at room temperature in dark for 20 min. The final concentration was 19.5 nM to 10 μM, 10 concentrations, 2 times dilution. The fluorescence polarization was measured in a Molecular Devices Analyst GT with Ex=535 nm and Em=580 nm, G Factor=1.05. To the recombinant wild type enzyme (22 μM, 95 μL, 1 equiv) in 0.1 M phosphate buffer (pH 7.2) was added 2,5-dioxopyrrolidin-1-yl 3-(2-(2-(4-(4-(2,4-dimethylpyrrolo [1,2-a]pyrimidine-8-carboxamido)phenyl)-1H-1,2,3-triazol-1-yl)ethoxy)ethoxy)propanoate (4) in DMSO (0.89 mM, 5 μL, 2 equiv) in one portion, and was vortexed for 5 sec immediately. At indicated time points, the reaction solution (2 μL) was sampled and diluted (1:3125 dilution) into the assay buffer (50 mM citric acid, 176 mM K2HPO4, and 0.01% Tween-20 at pH 5.9). After 2 h the reaction solution was dialyzed three times with 0.1 M phosphate buffer (pH 7.2). The enzyme was adjusted to the same concentration and sampled for activity. The dilution solutions were assayed with three substrates, resorufin substrate, 4-MU substrate, and natural substrate using the methods described in the examples above without adding compounds.
Measurement: IC50 = 3160 nM (pChEMBL 5.5)
Descriptors: MW 368.48, ALogP 5.15, HBA 4, HBD 0, PSA 41.91, QED 0.42
Compound (SMILES): Br.c1ccc(-n2cc(C3=NCCN3)c(-c3cccs3)n2)cc1
InChIKey: QEFLTOBJRBGFLV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA expressed in insect cell microsomes using kynuramine as substrate preincubated with substrate for 30 mins followed by enzyme addition and measured after 20 mins by fluorescence spectrophotometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.38, ALogP 2.95, HBA 5, HBD 1, PSA 42.21, QED 0.81
Compound (SMILES): N#CN1CCC(=CC(=O)N2CC(c3ccccc3)C2)C1
InChIKey: LWKQVPPTSGJAQD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 267.33, ALogP 1.73, HBA 3, HBD 0, PSA 47.34, QED 0.61
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)Nc1ccccc1C(=O)O
InChIKey: QUAFNALOLHHWGL-MDZDMXLPSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 expressed in HEK293 cells assessed as increase in calcium influx by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 301.73, ALogP 3.69, HBA 2, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): Cl.NOC(c1ccccc1)c1cccc(Br)c1
InChIKey: DRHMYSLIPCJNJZ-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in human HeLa cells using L-tryptophan as substrate after 20 hrs
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 278.15, ALogP 3.43, HBA 2, HBD 1, PSA 35.25, QED 0.87
Compound (SMILES): CNc1cc(Nc2cccn(C)c2=O)nn2c(C(=O)NC3CC3)cnc12
InChIKey: QLUUYWKYHPDHTM-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH2 domain in IFNalpha/IL23-stimulated human Kit225 cells by luciferase reporter assay
Measurement: Ki = 614 nM (pChEMBL 6.210000038146973)
Descriptors: MW 353.39, ALogP 1.11, HBA 8, HBD 3, PSA 105.35, QED 0.63
Compound (SMILES): Cc1cc(-c2nn(C3CCCN(C(=O)CN(C)C)C3)c3ncnc(N)c23)nn1C
InChIKey: PMTUBYPQTHBSPO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human GST-tagged JAK2 catalytic domain (809 to 1153+9 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 985.9 nM (pChEMBL 6.010000228881836)
Descriptors: MW 397.49, ALogP 0.84, HBA 9, HBD 1, PSA 110.99, QED 0.69
Compound (SMILES): COC(=O)c1cnn(-c2nn3c(F)ccc3c(=O)[nH]2)c1C1CC1
InChIKey: KEYRGGYDKXKVLZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 317.28, ALogP 1.01, HBA 7, HBD 1, PSA 94.28, QED 0.73
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)NC(C)C
InChIKey: ABMVDSZWQUCFEY-YFNKSVMNSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 747.76, ALogP 2.35, HBA 11, HBD 7, PSA 280.21, QED 0.04
Compound (SMILES): COc1cc(O)c2c(c1)-c1cccc(c1)[C@@H](O)[C@H](O)C(=O)CCC[C@H](C)OC2=O
InChIKey: REIUSODTVBSVPQ-WNVHLOTPSA-N
Target: Vascular endothelial growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P35916
Assay: Inhibition of human VEGFR3 using poly[Glu:Tyr] (4:1) substrate and [gamma-33P]-ATP by radiometric biochemical kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 400.43, ALogP 2.76, HBA 7, HBD 3, PSA 113.29, QED 0.63
Compound (SMILES): CCn1cncc1-c1c[nH]c2ccc(S(N)(=O)=O)cc12
InChIKey: MNPYYJSIRNXVBU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from recombinant human 5HT7b receptor expressed in HEK293 cells measured after 1 hr by microbeta counting method
Measurement: Ki = 6417 nM (pChEMBL 5.190000057220459)
Descriptors: MW 290.35, ALogP 1.7, HBA 4, HBD 2, PSA 93.77, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)[C@@H](C)CC)C(C)C)C(=O)O
InChIKey: FMJHTHOTFZJMNT-SUUXYXAXSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 904.13, ALogP -1.18, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): O=C(OC(C(F)(F)F)C(F)(F)F)N1CCN(Cc2ccc(Cl)cc2N2CC3CCC(C2)O3)CC1
InChIKey: CXSFVTMRWPSLGO-UHFFFAOYSA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of PLA2G7 derived from human PC3 cell lysates preincubated for 30 mins followed by JW912 addition after 30 mins by gel-based ABPP assay
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 515.88, ALogP 4.46, HBA 5, HBD 0, PSA 45.25, QED 0.55
Compound (SMILES): CC(C)(c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)c2)cc1)N1CCOCC1
InChIKey: BCDZKMDJIFTCDH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 442.56, ALogP 3.85, HBA 5, HBD 2, PSA 80.48, QED 0.64
Compound (SMILES): C=CC(=O)N1CCN(Cc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)CC1
InChIKey: ACPTZVNKQXQCNO-IBGZPJMESA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of N-terminal His-tagged IDH1 R132C mutant (unknown origin) expressed in Escherichia coli using alpha-KG as substrate assessed as decrease in D-2-HG production after 90 mins by quadrupole mass spectrometry
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 478.6, ALogP 3.59, HBA 7, HBD 1, PSA 90.9, QED 0.58
Compound (SMILES): CC(C)(O)[C@H]1CC[C@@](C)([C@H]2CC[C@]3(C)[C@@H]2[C@H](O)C[C@@H]2[C@@]4(C)CC[C@H](N)C(C)(C)[C@@H]4CC[C@]23C)O1
InChIKey: LPCBPIORAZSYNK-LEJKDQSTSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KBV cells assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 10 uM after 72 hrs by MTT assay (Rvb = 1353.98 +/- 303.33 nM)
Measurement: IC50 = 48.16 nM (pChEMBL 7.320000171661377)
Descriptors: MW 475.76, ALogP 5.68, HBA 4, HBD 3, PSA 75.71, QED 0.48
Compound (SMILES): Cl.Cl.Cl.N#C/N=C(\N)N(CCCCN1CCN(CCCCCCCOc2ccccc2)CC1)Cc1ccccc1
InChIKey: XDKVCRQANZIJEJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Antagonist activity at histamine H3 receptor in guinea pig jejunum assessed as effect on pyrilamine-induced inhibition of electrically evoked contraction treated 20 mins after pyrilamine stimulation
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 504.72, ALogP 4.71, HBA 5, HBD 1, PSA 81.12, QED 0.15
Compound (SMILES): C[C@H](c1ccc(F)cn1)n1c(=O)[nH]c2cnc(Nc3cc(F)c[nH]c3=O)nc21
InChIKey: PFZGZCZIXCGFEY-MRVPVSSYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal His-tagged JAK2 (826 to 1132 residues) expressed in baculovirus expression system using PolyGT-Biotin as substrate measured after 3 to 20 hrs by HTRF assay
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 385.33, ALogP 1.83, HBA 7, HBD 3, PSA 121.35, QED 0.49
Compound (SMILES): O=C(NO)c1cccc(OCc2ccc(-c3ccc(Cl)cc3)cc2)c1
InChIKey: JMEFZRCKKZCJRA-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P17405
Assay: Inhibition of recombinant human acid sphingomyelinase (His62 to Pro628 residues) using NBD-sphingomyelin as substrate after 30 mins by fluorescence based assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 353.81, ALogP 4.71, HBA 3, HBD 2, PSA 58.56, QED 0.52
Compound (SMILES): COC(=O)c1cccc(CSc2nc(N)c(C#N)c(-c3cccs3)c2C#N)c1
InChIKey: LLFDKESQGBJKPL-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human A2B expressed in CHO cells assessed as stimulation of cAMP production by alphascreen assay
Measurement: EC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 406.49, ALogP 4.21, HBA 8, HBD 1, PSA 112.79, QED 0.5
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc2sccc2c(=O)[nH]1
InChIKey: NZHMKOVBAFDGHW-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 458.55, ALogP 3.98, HBA 6, HBD 2, PSA 99.67, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(c3c[nH]c4ccccc34)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: UBFAMEVWEYZMJR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 442.52, ALogP 3.25, HBA 5, HBD 2, PSA 99.67, QED 0.51
Compound (SMILES): COc1ccccc1N1CCN(C2=NC3CCCCCC3C(=O)N2)CC1
InChIKey: NWRQEDZMNCLLOS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS2 SAM-PARP domain (613 to 1166 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 9336 nM (pChEMBL 5.03000020980835)
Descriptors: MW 356.47, ALogP 2.25, HBA 5, HBD 1, PSA 57.17, QED 0.88
Compound (SMILES): Cl.N=C(N)c1ccc(NCc2nc(-c3ccccc3)c[nH]2)cc1OCc1ccccn1
InChIKey: HXBABVLGGQZUPG-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibition of recombinant bovine enterokinase activated N-terminal His-tagged recombinant human KLK1 (19 to 262 residues) expressed in baculovirus infected Sf9 insect cells using 3',6'-bis(prolylphenylalanylarginylamino)3H-spiro(2-benzofuran-1,9'-xanthen)-3-one;TFA as substrate measured at 30 secs interval for 5 mins by fluorescence intensity assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 398.47, ALogP 3.95, HBA 5, HBD 4, PSA 112.7, QED 0.27
Compound (SMILES): Cc1ccc2nc([C@H](Cc3ccc(C(N)=O)cc3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: BRAFAKVFEYICMM-LJAQVGFWSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 6238 nM (pChEMBL 5.210000038146973)
Descriptors: MW 559.63, ALogP 5.53, HBA 6, HBD 1, PSA 110.76, QED 0.25
Compound (SMILES): N#Cc1cnc2cc(OC[C@@H](O)CO)c(NC(=O)C3CSSC3)cc2c1Nc1ccc(OCc2cccc(F)c2)c(Cl)c1
InChIKey: CRSYKTDYLTZPGM-QFIPXVFZSA-N
Target: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of HER4 (unknown origin) in presence of radiolabelled gammaATP by radioisotope filter binding assay
Measurement: IC50 = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 641.15, ALogP 5.9, HBA 10, HBD 4, PSA 136.73, QED 0.15
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)C(C)C)c2cn[nH]c2c1
InChIKey: UUTJTJNTPAWMTO-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of human His-tagged JAK2 expressed in baculovirus using biotin-synthetic peptide as substrate after 20 mins by HTRF assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.44, ALogP 3.79, HBA 4, HBD 3, PSA 95.08, QED 0.63
Compound (SMILES): CN(C)C1(c2ccccc2)CCC2(CCN(CCC3(C#N)CCC3)C2)CC1
InChIKey: WDSLYWQYIJTXKC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-naloxone human mu-opioid receptor expressed in CHO-K1 cell membranes measured after 90 mins by beta-counter method
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 365.57, ALogP 4.79, HBA 3, HBD 0, PSA 30.27, QED 0.75
Compound (SMILES): O=C([S-])N1CCOCC1.[Na+]
InChIKey: LRLNVOVIRKJVQR-UHFFFAOYSA-M
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 147.2, ALogP 0.37, HBA 2, HBD 1, PSA 29.54, QED 0.5
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3cc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: AFCLJUXYULJJII-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 547.03, ALogP 5.51, HBA 6, HBD 1, PSA 78.67, QED 0.33
Compound (SMILES): Cc1cccc(Sc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: HCWHGGXVSLNDJC-DGHXPGOUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 471.5, ALogP 0.08, HBA 12, HBD 3, PSA 181.36, QED 0.44
Compound (SMILES): COCc1ccc(-c2cc3c(N[C@@H](C)c4nn(C)cc4F)c(C(N)=O)cnc3cc2F)cn1
InChIKey: LQBPKSZZZCDYEW-LBPRGKRZSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR in human HT-29 cells assessed as reduction in Chk1 phosphorylation at Ser-345 residue after 60 mins in presence of 4-nitroquinoline-1-oxide by Hoechst 33258 staining based plate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.47, ALogP 3.73, HBA 7, HBD 2, PSA 107.95, QED 0.44
Compound (SMILES): CN1c2cc(-c3ccccc3)ccc2CN([C@@H]2CCN(C#N)C2)S1(=O)=O
InChIKey: MKDAGXKNDMUOJF-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 368.46, ALogP 2.41, HBA 4, HBD 0, PSA 67.65, QED 0.76
Compound (SMILES): Cn1cc(C2CCCN(C(=O)OC(C)(C)C)C2)c2ccc(C(=O)NS(=O)(=O)C3CC3)cc21
InChIKey: PBJROYRVQJYBRL-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 at -50 mV holding potential by cell-based IonWorks barracuda automated electrophysiology method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 461.58, ALogP 3.51, HBA 6, HBD 1, PSA 97.71, QED 0.75
Compound (SMILES): COc1cccc(C(=O)Cn2c(=O)oc3ccc(C#N)cc32)c1
InChIKey: LHVJWHVHFUAABZ-UHFFFAOYSA-N
Target: Testis-specific chromodomain protein Y 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F8
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDY1 (1 to 65 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 42100 nM (pChEMBL 4.380000114440918)
Descriptors: MW 308.29, ALogP 2.36, HBA 6, HBD 0, PSA 85.23, QED 0.69
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: NMYRSALJYUDVSV-YQHIUKHBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of TFPI in human plasma with induced factor-8 deficiency assessed as increase in thrombin generation by measuring FEIBA using thrombin-specific fluorogenic substrate Z-Gly-Gly-Arg-AMC by calibrated automated thrombography
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 2902.5
Compound (SMILES): CCNC(=O)N1[C@@H]2CC[C@@H]1CN(c1ccnc(Nc3cnn(C)c3)n1)C2
InChIKey: LUQKXAUEQLCNBP-ZIAGYGMSSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 homodimer signaling pathway in human spiked CD34 +ve cells of whole blood assessed as reduction in EPO induced STAT5 phosphorylation preincubated for 45 mins followed by EPO addition and measured measured after 15 mins by FACS assay
Measurement: IC50 = 2866 nM (pChEMBL 5.539999961853027)
Descriptors: MW 356.43, ALogP 1.34, HBA 7, HBD 2, PSA 91.21, QED 0.86
Compound (SMILES): O=C(Nc1ccc2[nH]nc(-c3ccc4[nH]ccc4c3)c2c1)c1c(Cl)cccc1Cl
InChIKey: AZPDJGLJPDRCDQ-UHFFFAOYSA-N
Target: Toll-like receptor 4/Ly96 (PROTEIN COMPLEX), Mus musculus
UniProt: Q9QUK6
Assay: Inhibition of MD2-TLR4 protein-protein interaction in ICR mouse peritoneal macrophages assessed as reduction in LPS-induced IL-6 production preincubated for 2 hrs followed by LPS-stimulation and measured after 22 hrs by ELISA
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 421.29, ALogP 6.27, HBA 2, HBD 3, PSA 73.57, QED 0.32
Compound (SMILES): C(=N/c1c2c(nc3ccccc13)CCCC2)\c1ccc(OCc2ccccc2)cc1
InChIKey: CGLCEYKATBCYGF-MTDXEUNCSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE assessed as dissociation constant for enzyme-substrate-inhibitor complex using acetylthiocholine iodide as substrate measured for 125 secs by Ellman's method
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 392.5, ALogP 6.44, HBA 3, HBD 0, PSA 34.48, QED 0.37
Compound (SMILES): C[C@H](NC(=O)N(CC1CCCCC1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VJKQTAOCLDDBAU-BVACTXHFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 841.03, ALogP 1.33, HBA 9, HBD 10, PSA 288.34, QED 0.04
Compound (SMILES): Cc1cc(NCC(CC(=O)O)c2n[nH]c(=S)n2-c2ccccc2)c(Cl)c(C)c1S(N)(=O)=O
InChIKey: CVAPWQUGPIGKOD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human CA2 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 496.01, ALogP 3.52, HBA 7, HBD 4, PSA 143.1, QED 0.35
Compound (SMILES): CN1CCC(Cn2nc(-c3ccc4nc(OC5CC5)ccc4c3)c3c(N)ncnc32)CC1
InChIKey: VBYSHDKIGCBESN-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Inhibition of chicken Src using AcEIYGEFKKK as substrate after 90 mins in presence of ATP by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.53, ALogP 3.51, HBA 8, HBD 1, PSA 94.98, QED 0.52
Compound (SMILES): Cc1cc(Cl)ccc1OCC(=O)N/N=C/c1ccccn1
InChIKey: ICEFEDHDHNRVNT-GIJQJNRQSA-N
Target: Anoctamin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQ90
Assay: Inhibition of YFP-fused ANO2 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.75, ALogP 2.57, HBA 4, HBD 1, PSA 63.58, QED 0.68
Compound (SMILES): COc1ccc(CSc2nn([C@@H]3O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]3O)c3ncnc(N)c23)cc1
InChIKey: QKJMNAVDYGJJDQ-XWXWGSFUSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 498.54, ALogP -0.45, HBA 13, HBD 4, PSA 197.93, QED 0.29
Compound (SMILES): Cc1c(C(=O)N2CCC(C(=O)N3CCCCC3)(C(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: KWUUJMOPMCRIHT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 505.5, ALogP 2.31, HBA 7, HBD 1, PSA 108.6, QED 0.59
Compound (SMILES): O=C1N[C@H](c2cncc(C#Cc3ccccc3)c2)[C@@H](c2cccc(Cl)c2)O1
InChIKey: MOUUZZGJRFRCPW-NHCUHLMSSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Displacement of [3H]-MPEPy from human mGluR5A transfected in HEK293 cell membranes after 60 mins by microbeta liquid scintillation counting analysis
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 374.83, ALogP 4.66, HBA 3, HBD 1, PSA 51.22, QED 0.66
Compound (SMILES): CNC(=O)c1ccccc1Nc1nc(Nc2ccc(CNC(=O)/C=C/CN(C)C)cc2OC)nc2[nH]ccc12
InChIKey: SWISCBWKKLIOIC-JXMROGBWSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Bos taurus
UniProt: P21146
Assay: Inhibition of bovine GRK2 using tubulin as substrate measured after 4 hrs by [gamma-32P]-ATP assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.62, ALogP 3.55, HBA 8, HBD 5, PSA 136.3, QED 0.19
Compound (SMILES): CCS(=O)(=O)c1ccc(Nc2nc(OCC3CCCCC3)c3nc[nH]c3n2)cc1
InChIKey: SIKZOJIFMBUYSK-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Binding affinity to recombinant human CDK2/CyclinA by SPR assay
Measurement: Kd = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 415.52, ALogP 3.85, HBA 7, HBD 2, PSA 109.86, QED 0.6
Compound (SMILES): Cc1ccc2c(=O)n(CCc3ccccc3)c(=O)n(Cc3ccc(C(=O)NO)cc3)c2c1
InChIKey: VMKIEYANYDWYSU-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human full-length recombinant HDAC6 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 429.48, ALogP 2.88, HBA 6, HBD 2, PSA 93.33, QED 0.36
Compound (SMILES): COc1ccc2ccc(OCC(=O)NS(=O)(=O)c3ccc(N)cc3OC)cc2c1
InChIKey: JLIDTTQDLTURSD-UHFFFAOYSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Binding affinity to GST-tagged recombinant EPAC1 CNBD (169 to 318 residues) (unknown origin) expressed in Escherichia coli BL21 Star (DE3) incubated for 4 hrs by 8-NBD-cAMP competition binding assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 416.46, ALogP 2.32, HBA 7, HBD 2, PSA 116.95, QED 0.57
Compound (SMILES): CN1C(=O)/C(=N\Nc2ccc(S(N)(=O)=O)cc2)c2cc(Cl)ccc21
InChIKey: VJOUFBNGJJGZAT-RGEXLXHISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 28.3 nM (pChEMBL 7.550000190734863)
Descriptors: MW 364.81, ALogP 1.78, HBA 5, HBD 2, PSA 104.86, QED 0.81
Compound (SMILES): Cl.NCc1ccc(-n2c(-c3cccnc3N)nc3cccnc32)cc1
InChIKey: KCMOQQVRPVPIKB-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of full length unphosphorylated AKT2 (1 to 481 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using biotin-GRPRTSSFAEG as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by Alphascreen assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 316.37, ALogP 2.52, HBA 6, HBD 2, PSA 95.64, QED 0.61
Compound (SMILES): Cc1cnc(NC(=O)C2CC2)nc1-c1c[nH]c2c(NC(=O)CN(C)C)cccc12
InChIKey: XSQUDFUJOZSYMR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human N-terminal GST-tagged JAK2 (831 to 1132 residues) expressed in insect cells using 5FAM-labeled GEEPLYWSFPAKKK-NH2 peptide as substrate after 10 mins in presence of 5 mM ATP by caliper mobility shift assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 392.46, ALogP 2.78, HBA 5, HBD 3, PSA 103.01, QED 0.6
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3nc(-c4ccc(C5(C#N)CCOCC5)cc4)cnc3N)cc21
InChIKey: GIKOKJKLTRUYHB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 453.55, ALogP 3.99, HBA 6, HBD 2, PSA 113.92, QED 0.62
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCCNC4=O)c2)cc1
InChIKey: JUSRIKNFDVCUMP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.58, ALogP 3.46, HBA 5, HBD 2, PSA 105.39, QED 0.6
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)C(=O)NCc2c(F)cccc2F)no1
InChIKey: VRKSNIFGEDGVSP-VVMVZBAXSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta-5c subunit using Suc-LLVY-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 567.59, ALogP 2.93, HBA 6, HBD 3, PSA 133.64, QED 0.35
Compound (SMILES): Cc1cc2c(cc(C(=O)N[C@H](CO)c3ccc(S(=O)(=O)CC(=O)O)cc3)n2C)c(F)c1F
InChIKey: MESJYZUFOOMTIY-OAHLLOKOSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 466.46, ALogP 2.09, HBA 6, HBD 3, PSA 125.7, QED 0.49
Compound (SMILES): COc1cc(OC)c2c(=O)cc(-c3cc(C)c(OC[C@@H](O)CN4CCN(C)CC4)c(C)c3)oc2c1
InChIKey: UDPXIEUTIPNLKC-FQEVSTJZSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 in poly(I:C)-stimulated human SAECs TLR3-inducible IL-6 gene expression pre-incubated for 24 hrs before poly(I:C) stimulation for 4 hrs by qRT-PCR analysis
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 482.58, ALogP 3.08, HBA 8, HBD 1, PSA 84.61, QED 0.52
Compound (SMILES): CS(=O)(=O)c1ccc(C(CCCO)=C(c2ccccc2)c2ccccc2)cc1
InChIKey: UTJHBKNMVJTZMY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Antagonist activity at human full-length ERbeta expressed in non-human mammalian expression system assessed as inhibition of 17beta-estradiol-induced response measured after 22 to 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 392.52, ALogP 4.82, HBA 3, HBD 1, PSA 54.37, QED 0.59
Compound (SMILES): COc1ccc(/C=C/c2c(CC=C(C)C)c(O)cc3c2CCC(C)(C)O3)cc1O
InChIKey: IYCGBIASDVDADJ-JXMROGBWSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ram seminal vesicle COX1 assessed as reduction in PGE2 production using arachidonic acid substrate by ELISA
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 394.51, ALogP 5.89, HBA 4, HBD 2, PSA 58.92, QED 0.49
Compound (SMILES): CCc1cccc(N2CCN(CC(O)CCNC(=O)c3cn4ccccc4n3)CC2)c1Cl
InChIKey: LNMWMYAAMASJED-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes incubated for 1 hr by liquid scintillation counting analysis
Measurement: Ki = 4.23 nM (pChEMBL 8.369999885559082)
Descriptors: MW 455.99, ALogP 2.85, HBA 6, HBD 2, PSA 73.11, QED 0.55
Compound (SMILES): Cn1c(=O)c2c(nc3n2CCCN3Cc2ccc(Cl)cc2F)n(C)c1=O
InChIKey: PAVLNBCAIDCSJT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX2 from recombinant human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 8910 nM (pChEMBL 5.050000190734863)
Descriptors: MW 377.81, ALogP 1.64, HBA 7, HBD 0, PSA 65.06, QED 0.68
Compound (SMILES): CCCN1CCOc2c1cnn1c(-c3ccc4cccc(NCC5CCNCC5)c4n3)nnc21
InChIKey: OLONVMXDIIPFOK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of His tagged human recombinant PIM2 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 458.57, ALogP 3.36, HBA 9, HBD 2, PSA 92.5, QED 0.45
Compound (SMILES): COc1cc(/C=C/C(=O)O)ccc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
InChIKey: OPEMTXXBUAFDAS-CPPBTDNVSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 18 to 24 hrs by in multiplexed cell assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 441.48, ALogP 4.66, HBA 4, HBD 2, PSA 78.45, QED 0.54
Compound (SMILES): COc1nc2ccc(C(O)(c3cnnn3C)C3CN(C(C)=O)C3)cc2c(Cl)c1CN1CCC(C(F)(F)F)CC1
InChIKey: XAUSMEPFLGQVGI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human full length RORgammat LBD expressed in pGL4.31 transfected HEK293T cells assessed as inhibition of RORGgammat driven transcriptional activity after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 567.01, ALogP 3.51, HBA 8, HBD 1, PSA 96.61, QED 0.49
Compound (SMILES): COC(=O)c1cc(Nc2ncnc3[nH]ccc23)ccc1Br
InChIKey: YHDDNFHODNKNQV-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 347.17, ALogP 3.25, HBA 5, HBD 2, PSA 79.9, QED 0.71
Compound (SMILES): Cc1cccnc1C(O)(c1ccc(F)cc1)c1nc2ccc(S(N)(=O)=O)cc2n1C
InChIKey: GNKNRVKLUHGBKH-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 426.47, ALogP 2.35, HBA 6, HBD 2, PSA 111.1, QED 0.52
Compound (SMILES): CN(C)C/C=C/C(=O)NC1CCC(C(=O)Nc2cccc(Nc3cc(-c4cnc5[nH]ccc5c4)ncn3)c2)CC1
InChIKey: TWNLBUPLPGVPQC-QPJJXVBHSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P78356
Assay: Inhibition of PI5P4Kbeta (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 538.66, ALogP 4.49, HBA 7, HBD 4, PSA 127.93, QED 0.23
Compound (SMILES): CCCCCn1c(=O)sc2cc(C(=O)C34CC5CC(CC(C5)C3)C4)ccc21
InChIKey: BVWRSISOVDYQPJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cell membranes assessed as [35S]GTPgammaS binding after 1 hr by beta-counting analysis
Measurement: EC50 = 41.9 nM (pChEMBL 7.380000114440918)
Descriptors: MW 383.56, ALogP 5.65, HBA 4, HBD 0, PSA 39.07, QED 0.48
Compound (SMILES): Cc1cc(NC(=O)Cn2nnc(-c3cccc(C(F)(F)F)c3)n2)n(C2CCCCC2)n1
InChIKey: LNENBIKERDLSCA-UHFFFAOYSA-N
Target: Kir3.1/Kir3.4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P48544
Assay: Activation of human GIRK1/4 expressed in HEK293 cells co-expressing rat mGlu8 by thallium flux assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 433.44, ALogP 4.01, HBA 7, HBD 1, PSA 90.52, QED 0.66
Compound (SMILES): CN(C1CC1)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)OC[C@@H](COCc3ccccc3)NC4=O)c2)cc1
InChIKey: PZWPPALIJUAVIW-RUZDIDTESA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 584.7, ALogP 4.49, HBA 7, HBD 2, PSA 123.85, QED 0.3
Compound (SMILES): O=C(/C=C/c1cccc(F)c1)c1ccc2ccccc2c1O
InChIKey: VAVNCPOVEPWQHT-DHZHZOJOSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of recombinant human CYP1A1 expressed in supersomes using 7-ethoxyresorufin as substrate after 15 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 292.31, ALogP 4.58, HBA 2, HBD 1, PSA 37.3, QED 0.57
Compound (SMILES): Cn1ccc2ccc(-c3cc(Nc4ccccc4S(=O)(=O)NCC4CCOCC4)cc4nccnc34)cc21
InChIKey: HWVABEFTJGHHGA-UHFFFAOYSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of PFKFB3 in human HCT116 cell lysates assessed as reduction in glycolytic-flux induced fructose-2,6-bisphosphate formation using fructose-6-phosphate as substrate treated with cells prior to glucose stimulation followed by PFK1 and substrate addition and measured at 0.5 mins interval for 45 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 527.65, ALogP 5.24, HBA 7, HBD 2, PSA 98.14, QED 0.3
Compound (SMILES): O=C(O)CC(Nc1ccc(OCCc2ccc3c(n2)NCCC3)cn1)c1ccc(C(F)(F)F)cc1
InChIKey: FZYPHLOQWLUOKM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.49, ALogP 5.1, HBA 6, HBD 3, PSA 96.37, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCn3c(nnc3C(F)(F)F)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XGJGGTABBFTIFT-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 433.35, ALogP 0.78, HBA 9, HBD 1, PSA 119, QED 0.5
Compound (SMILES): CC(C)(C#N)C1CCN(C(=O)c2cnn(-c3nc4ccsc4c(=O)[nH]3)c2)CC1
InChIKey: RCPOENFCFBHKPZ-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 396.48, ALogP 2.57, HBA 7, HBD 1, PSA 107.67, QED 0.73
Compound (SMILES): Nc1c(C(O)c2ccncc2)sc2nc(O)c3c(c12)CCCC3
InChIKey: GBOMRJPJEJZFCY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Positive allosteric modulation activity at rat M4 receptor expressed in CHO cells co-expressing Gqi5 protein assessed as potentiation of EC20 acetyl choline-induced response by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.41, ALogP 2.94, HBA 6, HBD 3, PSA 92.26, QED 0.67
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC[C@H](N4CCC[C@H]4CCC#N)[C@H](C)C3)cnc12
InChIKey: NEQOXFTVROTPLS-ISYUWZRGSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at CCR4 in human CCRF-CEM cells assessed as inhibition of CCL22-mediated chemotaxis in presence of 100% human serum pre-incubated for 30 mins followed by CCL22 addition and measured after 60 mins by chemoTX probe based CellTiter-Glo assay
Measurement: IC50 = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 526.52, ALogP 6.03, HBA 7, HBD 0, PSA 73.87, QED 0.39
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2cc(OCC)cc(C(=O)N(CC(=O)O)CC(=O)O)c2)n1)[C@@H](CC)N(O)C=O.Cl
InChIKey: FWRKFQXHXGKCEJ-MIPPOABVSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 643.69, ALogP 2.38, HBA 9, HBD 5, PSA 215.77, QED 0.05
Compound (SMILES): Cc1cc(C)c2c(n1)sc1c(N3CCN(Cc4ccccc4Cl)CC3)ncnc12
InChIKey: DPWHWIYFNKEXGB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells preincubated for 30 mins followed by calcein AM addition and measured at 60 secs time interval by fluorescence assay
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 423.97, ALogP 4.83, HBA 6, HBD 0, PSA 45.15, QED 0.47
Compound (SMILES): CCCCCCCCCc1nc2cc(Cl)ccc2c(=O)n1N
InChIKey: PLTFJOYTWYIUIG-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Antagonist activity at His6 -tagged Pseudomonas aeruginosa PqsR CBD domain expressed in Escherichia coli Rosetta 2 (DE3)
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 321.85, ALogP 4.06, HBA 4, HBD 1, PSA 60.91, QED 0.59
Compound (SMILES): CN1CCN(c2cc(Cl)cc(-c3cc(=O)c4ccc5ccccc5c4o3)c2)CC1
InChIKey: COTORUYVKMEPKU-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 15 mins by fluorometry
Measurement: IC50 = 37.9 nM (pChEMBL 7.420000076293945)
Descriptors: MW 404.9, ALogP 5.02, HBA 4, HBD 0, PSA 36.69, QED 0.44
Compound (SMILES): CC(C)(C)NC(=O)C(c1c(C(=O)O)[nH]c2cc(Cl)ccc12)N(C=O)Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1
InChIKey: FENGJNVDRAAJEM-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Displacement of 5'FAM-LTFEHYWAQLTS from human recombinant MDMX (18 to 111 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 30 mins by fluorescence polarization assay
Measurement: Ki = 7050 nM (pChEMBL 5.150000095367432)
Descriptors: MW 616.93, ALogP 7.02, HBA 4, HBD 3, PSA 111.73, QED 0.17
Compound (SMILES): COC(OC)c1nc(N)ncc1-c1nc2c(c(N3CCOC[C@H]3C)n1)C[C@@H]1COCCN21
InChIKey: UHRJFNHRWLOREP-CHWSQXEVSA-N
Target: mTORC1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BVC4
Assay: Inhibition of mTORC1 in human A2058 cells assessed as reduction in ribosomal protein S6 phosphorylation at Ser235/236 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.51, ALogP 0.79, HBA 11, HBD 1, PSA 120.98, QED 0.66
Compound (SMILES): COc1cc(N2CCC(N3CCOCC3)CC2)ccc1Nc1cc(N2CCC[C@@H](C(=O)NCc3ccc(OC(F)(F)F)cc3)C2)ccn1
InChIKey: KZDFKXHSGQQXNG-AREMUKBSSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK (catalytic domain 1058 - 1620 residues) expressed in baculovirus system assessed as decrease in substrate phosphorylation using TK peptide as substrate preincubated with enzyme for 30 mins followed by substrate addition by HTRF method
Measurement: IC50 = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 668.76, ALogP 5.57, HBA 9, HBD 2, PSA 91.43, QED 0.29
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1CCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)C(=O)N[C@@H](C)C(N)=O
InChIKey: SRDZGAINBRYGQH-VZMVMXEKSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human His-tagged G9a (913 to 1193 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIL using H3-21 peptide as substrate preincubated for 10 mins in presence of SAM followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1087.3
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIKey: OTFVYUFJLHHPBE-VAWYXSNFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Activity of Compounds in PSA Luciferase Assay: The biological activity of analogs 5-16, 18, 20, 26, JJ-450, and the resolved enantiomers JJ-450A and J-450B was determined and compared to HTS hit 1 (IC50 7.3 μM) and MDV3100 (IC50 1.1 μM) using the Dual-Glo luciferase system (Promega, WI, USA) in C4-2-PSA-rl cells, which were generated by transfection with PSA6.1-luc and pRL-TK followed by stable selection using G418 and puromycin. C4-2-PSA-rl stable cells were cultured in RPMI 1640 medium with 10% FBS, 1% penicillin-streptomycin, 1% L-glutamine, 10 mg/mL puromycin, and 50 mg/mL G418. C4-2-PSA-rl cells were seeded in 24-well plates such that they reached 75-80% cell monolayer density after 24 h. C4-2-PSA-rl cells were then treated for 24 h with 0, 0.2, 0.8, 3.2, 12.8, or 25 μM of each compound dissolved in DMSO (0.8% DMSO/well) in the presence of 1 nM synthetic androgen R1881, with each experimental condition in triplicate. The cells were also treated in parallel with 12.8 μM compound 1 and 12.8 μM MDV3100 as positive controls. Each compound was tested in at least two independent experiments. Luciferase activity was assayed using the Dual-Luciferase® Reporter Assay System (Promega) using LMax II Microplate Reader (Molecular Devices). The luciferase assay results were acquired using SoftMax Pro5.45 software (Molecular Devices) and analyzed using GraphPad Prism. PSA6.1-luc activity was normalized to the Renilla luciferase activity. Relative luciferase activity was calculated as the quotient of androgen-induced PSA-firefly/Renilla luciferase activity. Since PSA promoter activity correlates to AR transcriptional activity, inhibition of AR will result in decreased PSA-luciferase activity. IC50 values were calculated using GraphPad Prism and data represent the mean and SD of 2-6 independent experiments.
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 306.41, ALogP 3.36, HBA 2, HBD 0, PSA 23.55, QED 0.81