lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(-c2c(Nc3ccon3)[nH]c3c(C4=CCCCC4)c(-c4ccccc4)nn3c2=O)cc1
InChIKey: UHUXPFZDYRJVEA-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.54, ALogP 6.05, HBA 7, HBD 2, PSA 97.45, QED 0.31
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1ccc(-c2cccc(C(C)C(=O)O)c2)o1
InChIKey: OJYJMDRAFRSACC-LRTDYKAYSA-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-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 473.53, ALogP 2.98, HBA 6, HBD 4, PSA 149.18, QED 0.11
Compound (SMILES): CS(=O)(=O)c1ccc(Oc2cc(F)cc(C#N)c2)c2c1[C@H](O)[C@H](F)[C@@H]2F
InChIKey: LOMMPXLFBTZENJ-ZACQAIPSSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin) expressed in human 786-O cells measured after 24 hrs by one-glo luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 383.35, ALogP 3.29, HBA 5, HBD 1, PSA 87.39, QED 0.88
Compound (SMILES): Nc1nc2ccccc2cc1CCC(=O)NC[C@@]12CCCO[C@@H]1CCOC2
InChIKey: QOQRRAFGOBMJCS-WIYYLYMNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-tagged APP peptide Swedish mutant substrate preincubated for 20 mins followed by substrate addition by red-shifted fluorescence-quenching assay relative to control
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 369.47, ALogP 2.45, HBA 5, HBD 2, PSA 86.47, QED 0.85
Compound (SMILES): Cc1cc(I)c(O)c2c1C[C@@H](C)OC2=O
InChIKey: PSJWZDAGQGWEAJ-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAOB using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 318.11, ALogP 2.41, HBA 3, HBD 1, PSA 46.53, QED 0.59
Compound (SMILES): COC(=O)[C@]1(C)CCC[C@]2(C)c3cc(-c4csc(C)n4)c(C(C)C)cc3CC[C@@H]12
InChIKey: CVFGJZXQYUFPOH-QLBJFCOMSA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Inhibition of human ABHD16A expressed in HEK293 cells preincubated for 30 mins followed by 1-LG substrate addition and measured after 90 to 120 mins by fluorometric assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 411.61, ALogP 6.43, HBA 4, HBD 0, PSA 39.19, QED 0.55
Compound (SMILES): C[C@H](Nc1ccccc1)c1ccc(C(=O)Nc2ccccc2N)cc1
InChIKey: FKFBPBIKLNMVHO-HNNXBMFYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of human recombinant C-terminal FLAG-tagged HDAC2 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 331.42, ALogP 4.69, HBA 3, HBD 3, PSA 67.15, QED 0.59
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2ccc(F)cc2)cc1)C1CCCCC1
InChIKey: FQOYFPWYKYQIGA-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of human NPP3 expressed in African green monkey COS7 cell membranes pre-incubated for 10 mins before pNP-TMP substrate addition and further incubated for 15 mins by colorimetric method
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 377.44, ALogP 4.11, HBA 4, HBD 1, PSA 72.47, QED 0.8
Compound (SMILES): COc1cc2c(cc1Oc1c3c(cc(OC)c1OC)CCN(C)C3)C(Cc1ccc(O)cc1)N(C)CC2
InChIKey: HXWLPFRLBNDXHT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate measured for 1 min by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 504.63, ALogP 4.97, HBA 7, HBD 1, PSA 63.63, QED 0.49
Compound (SMILES): Cc1cc(OCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: AMTRKBPBJHCYSM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.44, ALogP 5.49, HBA 5, HBD 1, PSA 68.65, QED 0.53
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3c(cc(OC)c(O)c3OC)CN1CC2
InChIKey: NWYYBDGDVQCHHQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Antagonist activity at D2 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of dopamine-induced calcium flux preincubated for 60 mins at 37 degC followed by 15 mins incubation under room temperature and subsequent dopamine addition measured after 20 secs for 100 secs by calcium-4 dye based FLIPR assay
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 371.43, ALogP 3.08, HBA 6, HBD 1, PSA 60.39, QED 0.89
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2ccc(/N=C3\C(=O)N(Cc4cccc(F)c4)c4ccc(Br)cc43)cc2)cc1
InChIKey: QNIQRIFOGIUXON-FSRJSHLRSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 by stopped flow CO2 hydration assay
Measurement: Ki = 4697 nM (pChEMBL 5.329999923706055)
Descriptors: MW 622.48, ALogP 5.55, HBA 5, HBD 3, PSA 133.96, QED 0.26
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3cnc(N4CCNCC4)c(Cl)c3)sc2n1
InChIKey: QKUSOGYEBJCMEJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.97, ALogP 2.62, HBA 7, HBD 3, PSA 96.17, QED 0.58
Compound (SMILES): CCc1cc(CCNC(=O)c2sc3nc(C)ccc3c2N)ccc1N1CC2CCC(C1)N2.Cl
InChIKey: XZYFNLPBWODABJ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 449.62, ALogP 3.66, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): CCc1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: PPHTWUAKTMFTTE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 279.3, ALogP 3.41, HBA 5, HBD 2, PSA 79.63, QED 0.6
Compound (SMILES): Cc1noc(C)c1-c1cc(-c2c(-c3ccccc3)n[nH]c2C)c2nc(C3CC3)[nH]c2c1
InChIKey: GTZMEWNUTRBLDF-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of biotin-labelled tetra-acetylated Histone H4 peptide binding to recombinant human N-terminal TEV-cleavable hexa-histidine tagged BRD4 bromodomain1 after 60 mins by HTRF assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 409.49, ALogP 6.08, HBA 4, HBD 2, PSA 83.39, QED 0.38
Compound (SMILES): Clc1cc(NCC2CC2)c2ncc(-c3ccc4[nH]c(Nc5ccccc5)nc4c3)n2n1
InChIKey: GGADVSJAPKTOKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Displacement for LanthaScreen tracer from dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin) ATP binding site KEN domain after 60 mins by FRET assay
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 429.92, ALogP 5.49, HBA 6, HBD 3, PSA 82.93, QED 0.33
Compound (SMILES): C[C@@H]1O[C@H](CNS(=O)(=O)c2ccn(C)n2)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: OUYNEUHPSLRYFP-CNYIRLTGSA-N
Target: Fucose-binding lectin PA-IIL (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HYN5
Assay: Inhibition of N-(fluorescein-5-yl)-N'-(alpha-L-fucopyranosyl ethylen)thiocarbamide binding to Pseudomonas aeruginosa PA14 LecB incubated for 22 to 24 hrs by fluorescence polarization assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 321.36, ALogP -2.43, HBA 8, HBD 4, PSA 133.91, QED 0.48
Compound (SMILES): O=C(c1cnn(-c2nn3cccc3c(=O)[nH]2)c1)N1CCN2CC(F)(F)C[C@H]2C1
InChIKey: BFFWVPHHXBMYOR-LBPRGKRZSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 389.37, ALogP 0.37, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@H](O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O
InChIKey: ITEKIFMGFZAFPM-QFRSUPTLSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (1 to 637 residue) /full length human N-terminal His tagged MEP50 expressed in baculovirus infected Sf9 insect cells assessed as reduction in methyl transfer from [3H]-SAM to biotinylated histone H4 peptide H-SGRGKGGKGLGKGGAKRHRKVLRDK-Biotin measured after 2 hrs by liquid scintillation counting
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 376.8, ALogP 1.02, HBA 8, HBD 4, PSA 126.65, QED 0.54
Compound (SMILES): Cn1ccc(OCc2cc3nc(C(N)=O)cc(-c4ccc(F)cc4)c3s2)n1
InChIKey: YMYWHRSOQLNKTN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 382.42, ALogP 3.51, HBA 6, HBD 1, PSA 83.03, QED 0.57
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cncc(-c2ccccc2)n1
InChIKey: AJLXZLYDPGDGTG-QGZVFWFLSA-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 413.48, ALogP 1.99, HBA 6, HBD 3, PSA 124.52, QED 0.16
Compound (SMILES): CN1CCN(c2cccc(-c3cc(=O)c4ccc5ccccc5c4o3)c2)CC1
InChIKey: YWVHWKXOZWVTAI-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 = 34.6 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.45, ALogP 4.37, HBA 4, HBD 0, PSA 36.69, QED 0.49
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(F)cc1F
InChIKey: HUDYFNIDDXVIIH-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 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 235.23, ALogP 2.94, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): Cc1cnc2c(N)c(C(=O)NC[C@H](C)c3cc(F)c(N4CC5CNCC(C4)O5)cc3F)sc2n1
InChIKey: ATERIWMKTHLLIK-XGNXJENSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Biochemical Assay: USP25: The assay was performed in a final volume of 9 μL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 3 mM BME (2-Mercaptoethanol; Sigma 63689-25ML-F), 0.03% BGG (0.22 μM filtered. Sigma, G7516-25G), and 0.01% Triton X-100 (Sigma, T9284-10L). Nanoliter quantities of 10-point, 3-fold serial dilution in DMSO was pre-dispensed into 1536 assay plates (Corning, #3724BC) for a final test concentration of 25 μM to 1.3 nM, top to lowest dose, respectively. Enzyme USP25, construct USP25-His6, (Boston Biochem E-546). Concentration and incubation times were optimized for the maximal signal-to-background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 75 pM. Final substrate (Ub-Rh110 Ubiquitin-Rhodamine 110, R&D Systems # U-555) concentration was 25 nM with [Ub-Rh110]<<Km. 3 μL of 2× enzyme was added to assay plates (pre-stamped with compound) preincubated with USP25 for 30 minutes and then 3 μL of 2×Ub-Rh110 was added to assay plates. Plates were incubated for 45 minutes at room temperature before addition of 3 μL of stop solution (final concentration of 10 mM citric acid (Sigma, 251275-500G)). Fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 488.56, ALogP 2.57, HBA 8, HBD 3, PSA 105.4, QED 0.51
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4cccc(C(F)(F)F)c4)o3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: UTLCRGRVFCZJSP-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 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 538.49, ALogP 3.15, HBA 9, HBD 1, PSA 117.56, QED 0.37
Compound (SMILES): Cl.Nc1c(C(=O)NCCc2ccc(N3CCNCC3)cc2)sc2ncc3c(c12)CCC3
InChIKey: XXLGVRZOLZNVAI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 421.57, ALogP 2.75, HBA 6, HBD 3, PSA 83.28, QED 0.59
Compound (SMILES): Cn1cc(-c2cccc(N3CCC(C4c5c(F)cccc5-c5cncn54)CC3)c2)cn1
InChIKey: QUDANWQDAHSKPJ-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of human TDO expressed in Escherichia coli Rosetta measured after 1 hr microplate reader analysis
Measurement: IC50 = 639 nM (pChEMBL 6.190000057220459)
Descriptors: MW 413.5, ALogP 4.91, HBA 5, HBD 0, PSA 38.88, QED 0.48
Compound (SMILES): Nc1nc(I)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: OJRUSAPKCPIVBY-KQYNXXCUSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of purified recombinant soluble human CD73 expressed in Sf9 cells [3H]AMP as substrate incubated for 25 mins by scintillation counting method
Measurement: Ki = 3.59 nM (pChEMBL 8.449999809265137)
Descriptors: MW 551.13, ALogP -1.03, HBA 11, HBD 6, PSA 223.37, QED 0.14
Compound (SMILES): CN(C)CCc1ccc(C2CCN(CCc3cnn(-c4nccc5c(=O)[nH]cnc45)c3)CC2)cc1
InChIKey: YSKANQRCYYKDSC-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: O75164
Assay: Inhibition of N-terminal His-tagged recombinant human KDM4A (1 to 359 residues) expressed in Escherichia coli assessed as decrease in demethylation of substrate using peptide (ARTKQTARK(Me3)STGGKAPRKQLA-GGKbiotin) as substrate and 2OG as cosubstrate pre-incubated for 10 mins before substrate addition followed by centrifugation for 1 min and measured after 20 mins by AlphaScreen assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 471.61, ALogP 3.03, HBA 7, HBD 1, PSA 82.94, QED 0.43
Compound (SMILES): CCN(Cc1cccc(C(F)(F)F)c1)C(=O)Cn1c2ccccc2c2ccccc21
InChIKey: MIRXREJQKHHEQX-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Homo sapiens
UniProt: P30536
Assay: Displacement of [3H]PK11195 from human TSPO A147T mutant expressed in HEK293 cell membranes after 90 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 410.44, ALogP 5.86, HBA 2, HBD 0, PSA 25.24, QED 0.4
Compound (SMILES): Cc1[nH]cnc1-c1nc2ccccn2c1NCc1ccc(C#N)cc1
InChIKey: CONOJNZEWBJGJH-UHFFFAOYSA-N
Target: Transcription intermediary factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15164
Assay: Inhibition of recombinant TRIM24 (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 42780 nM (pChEMBL 4.369999885559082)
Descriptors: MW 328.38, ALogP 3.52, HBA 5, HBD 2, PSA 81.8, QED 0.6
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)cc(C(C)(C)S(C)(=O)=O)n2)cc1
InChIKey: MCTATMFKFBEJOT-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.59, ALogP 2.79, HBA 7, HBD 2, PSA 113.52, QED 0.68
Compound (SMILES): CCCC(CCC)(c1ccc(O)c(C)c1)c1ccc(/C=C/C(=O)OCC)c(C)c1
InChIKey: VUJWMKCEZSXOSS-GXDHUFHOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at FLAG-tagged ERalpha (unknown origin) expressed in HEK293 cells assessed as reduction in E2-induced ER-alpha-mediated transcriptional activity by luciferase reporter gene assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 394.56, ALogP 6.47, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CC(C)(O)c1ccc(-c2nc3ccc(F)cc3c(=O)[nH]2)nc1
InChIKey: QFWFAXXCERFDCB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of GST tagged-TEV cleavage site-fused human recombinant TNKS1 (1023 to 1327 residues) expressed in baculovirus infected sf9 cells assessed as reduction in auto-PARsylation incubated for 1 hr in presence of bio-NAD as co-substrate by ELISA
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 299.31, ALogP 2.35, HBA 4, HBD 2, PSA 78.87, QED 0.76
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(OC)c2n1CCCN
InChIKey: VKHQXSDJOQCSDH-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.46, ALogP 1.27, HBA 8, HBD 3, PSA 143.08, QED 0.52
Compound (SMILES): Cl.Cl.Cl.Cl.O=C(NCc1ncccc1F)c1cnn(CCNCCc2nc3ccccc3[nH]2)c1
InChIKey: XXHYTJOKRUPNFX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 407.45, ALogP 2.06, HBA 6, HBD 3, PSA 100.52, QED 0.37
Compound (SMILES): Nc1cnc(N2CCc3cc(S(=O)(=O)Nc4c(F)cc(Cl)cc4F)cc(N4CCCC4=O)c32)nc1
InChIKey: SBCFKMYFTAVDHK-UHFFFAOYSA-N
Target: Alpha-1,6-mannosyl-glycoprotein 2-beta-N-acetylglucosaminyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: Q921V5
Assay: RapidFire/MS assay (mouse MGAT2)
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 520.95, ALogP 3.61, HBA 7, HBD 2, PSA 121.52, QED 0.53
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3c4ccccc4CC3C)c2C)n1
InChIKey: KUYOPLQVLCKMMI-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 349.39, ALogP 2.16, HBA 5, HBD 1, PSA 83.88, QED 0.77
Compound (SMILES): OC1(c2ncccn2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIKey: MQWMHMZNBGQNMT-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]diprenorphine from human mu opioid receptor expressed in CHO cell membranes after 1 hr by microplate scintillation counting method
Measurement: Ki = 972 nM (pChEMBL 6.010000228881836)
Descriptors: MW 440.37, ALogP 5.39, HBA 4, HBD 1, PSA 49.25, QED 0.59
Compound (SMILES): CS(=O)(=O)Cc1cc([C@]23CCOC[C@H]2C3)nc(-c2cccc(O)c2)n1
InChIKey: UDQJQGMNDZPETH-ACJLOTCBSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 360.44, ALogP 2.07, HBA 6, HBD 1, PSA 89.38, QED 0.9
Compound (SMILES): Cc1cc(C)c2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(Cl)c3)sc2n1.Cl
InChIKey: CQZMGNJHVMJEIC-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 444, ALogP 3.53, HBA 6, HBD 3, PSA 83.28, QED 0.56
Compound (SMILES): COc1ccc2c(c1)CCCCc1c(C(=O)Nc3c(C)n(C)n(C4CCCCC4)c3=O)noc1-2
InChIKey: MJEBYMVPPQDKFZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HAU4
Assay: Inhibition of SMURF2 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 8350 nM (pChEMBL 5.079999923706055)
Descriptors: MW 464.57, ALogP 4.8, HBA 7, HBD 1, PSA 91.29, QED 0.6
Compound (SMILES): Cn1cncc1-c1c[nH]c2ccc(Br)c(F)c12
InChIKey: CQSJCFQIHJZCMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H] ketanserin from human recombinant 5-HT2A receptor expressed in CHOK1 cells after 1 hr by microbeta scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.13, ALogP 3.47, HBA 2, HBD 1, PSA 33.61, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: RFAFJUFKTGGXCF-XITBQJDTSA-N
Target: BTB/POZ domain-containing protein KCTD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96CX2
Assay: Displacement of TAMRA-AAG-SLQLPILHHAYLPSIGGV from recombinant human 6X His-tagged KCTD12 T1 domain (27 to 131 residues) expressed in Escherichia coli BL21 DE3 cells by fluorescence polarization assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 2310.63
Compound (SMILES): COc1cc2c(cc1OC)CN(Cc1ccc(-c3ccc(OCCOc4nonc4OC)cc3)cc1)CC2
InChIKey: PJOQAKOMOGXSFR-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of MDR1 (unknown origin) expressed in MDCK cells assessed as decrease in calcein-AM transport after 30 mins by fluorescence assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 517.58, ALogP 4.78, HBA 9, HBD 0, PSA 88.31, QED 0.26
Compound (SMILES): Cc1c(N2CCN(Cc3ccco3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIKey: BNGQIWZMPPPFLL-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cell membranes incubated for 1 hr by competitive binding assay
Measurement: IC50 = 2.76 nM (pChEMBL 8.5600004196167)
Descriptors: MW 585.6, ALogP 4.14, HBA 8, HBD 1, PSA 89.64, QED 0.31
Compound (SMILES): Cc1cc(NC(=O)c2ccc3c(c2)C[C@H](N(C)c2cncnc2)C3)cc(-n2cnc(C)c2)c1
InChIKey: PQWWBIZSQCPIGP-HSZRJFAPSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of GST-tagged recombinant human DDR2 expressed in baculovirus using fluorescein-poly GAT as substrate after 1 hr by FRET-based LanthaScreen Eu kinase binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 438.54, ALogP 4.14, HBA 6, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): CCC(CC)CNc1c(C(N)=O)cnc2ccc(-c3cccnn3)cc12
InChIKey: FLPIGVIYWNVKGE-UHFFFAOYSA-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 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 349.44, ALogP 3.64, HBA 5, HBD 2, PSA 93.79, QED 0.68
Compound (SMILES): C[C@](O)(Cn1ccc2cccc(F)c21)C(=O)Nc1ccc(C#N)c(Cl)c1
InChIKey: IQCFXEZROMQIEA-IBGZPJMESA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]-mibolerone from recombinant wild-type GST-tagged androgen receptor LBD (unknown origin) after 16 hrs by scintillation counting analysis
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 371.8, ALogP 3.7, HBA 4, HBD 2, PSA 78.05, QED 0.73
Compound (SMILES): O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]ccc2c1
InChIKey: CPQKZLNBCUOHCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min time interval for 10 mins by Ellman's method
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 346.47, ALogP 5.04, HBA 2, HBD 1, PSA 36.1, QED 0.63
Compound (SMILES): Clc1ccc(CNCC[C@@H]2C[C@@H]2c2cc3cc(Cl)ccc3[nH]2)cc1
InChIKey: WWNFLUMVIANVTH-KDOFPFPSSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human recombinant histamine H4 receptor expressed in CHO cell membranes after 30 mins by liquid scintillation analysis
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 359.3, ALogP 5.76, HBA 1, HBD 2, PSA 27.82, QED 0.54
Compound (SMILES): COc1ccc(CC(=O)Nc2ccc(-n3c4c(c5ncnc(N)c53)CCC4)cc2)cc1Br
InChIKey: YNLHBHQEPKZKOO-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged KDR cytoplasmic domain (789 to 1356 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 492.38, ALogP 4.44, HBA 6, HBD 2, PSA 95.06, QED 0.43
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc3c(C(=O)NCC4CCC(F)(F)CC4)c(Cl)ccc3n2)C1
InChIKey: PUYAVUFSDFVGJW-MRXNPFEDSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7R in LPS-stimulated human THP1 cells assessed as inhibition of BzATP-induced IL-1beta release preincubated for 30 mins followed by BzATP stimulation and measured after 30 mins by sandwich ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 450.96, ALogP 4.58, HBA 4, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cc(OCC)cc(P(=O)(O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1c(C)cccc1OCOP(=O)(O)O.N.N.N.N
InChIKey: CLNQZEFBNSOKQH-NZIRIKNKSA-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 797.69, ALogP 3.91, HBA 11, HBD 6, PSA 260.7, QED 0.03
Compound (SMILES): [2H]CC([2H])CN(C([2H])([2H])[2H])S(=O)(=O)c1ccc(-c2cnc(N)c(-c3ccc4c(c3)CCNC4=O)n2)cc1
InChIKey: PHJCYQKRQNIHMP-APVUKCKTSA-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 451.55, ALogP 2.71, HBA 6, HBD 2, PSA 118.28, QED 0.59
Compound (SMILES): O=C(NC1=NN(c2ccc(Cl)c(Cl)c2)CC1)c1ccnnc1
InChIKey: PEICCZNEOFBLCL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Displacement of Myr-GQQPGKVLGDQRRPSL(K-TAMRA)G-amide from N-terminal-truncated human c-ABL D382N mutant (46 to 534 residues) after 30 mins by fluorescence polarization binding assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 336.18, ALogP 2.74, HBA 5, HBD 1, PSA 70.48, QED 0.92
Compound (SMILES): Cc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: UZNNSZLBPUZAHJ-IOSLPCCCSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 360.35, ALogP -2.44, HBA 11, HBD 4, PSA 188.7, QED 0.46
Compound (SMILES): COc1cc(/C=C/C(=O)O)c(F)cc1[C@@H]1c2ccc3[nH]ncc3c2C[C@@H](C)N1CC(C)(F)F
InChIKey: ACHSSEJVMHOEFV-ZAKKQHHBSA-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 = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 459.47, ALogP 4.8, HBA 4, HBD 2, PSA 78.45, QED 0.52
Compound (SMILES): CSc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3cc(OC(F)(F)F)ccc23)cn1
InChIKey: UBIPFRRCYLLCRN-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 479.91, ALogP 5.91, HBA 6, HBD 1, PSA 60.17, QED 0.27
Compound (SMILES): CC[C@H](Nc1ncnc2[nH]cnc12)c1nc2cccc(NCc3ccc(C(=O)NO)c(C)c3)c2c(=O)n1-c1ccccc1
InChIKey: ALWVWPVLBHWRMO-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of human PI3Kalpha assessed as reduction in PIP3 product complex formation by measuring displacement of biotin-labelled PIP3 from complex using PIP2 as substrate measured after 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 575.63, ALogP 4.65, HBA 10, HBD 5, PSA 162.74, QED 0.12
Compound (SMILES): CC(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: FONGTJKKNAMZRQ-JEPZXVLISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 416.69, ALogP 6.75, HBA 2, HBD 2, PSA 40.46, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@]1(C)CCC/C=C\CCC[C@@](C)(C(=O)N[C@@H](CO)C(=O)NCC(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: XYZSZWUECZMVKK-XAFZNUTQSA-N
Target: Relaxin-3 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NSD7
Assay: Agonist activity at human RXFP3 receptor expressed in CHOK1 cells cotransfected with beta-galactosidase assessed as inhibition of forskolin-stimulated cAMP by beta-galactosidase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 2373.8
Compound (SMILES): Cc1nnc([C@]23CCCC(C)(C)[C@@H]2CC(=O)C2=C3C(=O)C(=O)C(C(C)C)=C2)o1
InChIKey: ISMHZZWSUVFLTE-KSFYIVLOSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 382.46, ALogP 3.45, HBA 6, HBD 0, PSA 90.13, QED 0.57
Compound (SMILES): C[C@H]1C(=O)N(c2ccc(Cl)cc2)C(=O)N1Cc1ccccc1
InChIKey: GHAJNZREWTZYQJ-LBPRGKRZSA-N
Target: Protein smoothened (SINGLE PROTEIN), Homo sapiens
UniProt: Q99835
Assay: Displacement of BODIPY-LY from SMO (unknown origin) expressed in HEK293F cells measured after 15 mins by flow cytometric analysis
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 314.77, ALogP 3.7, HBA 2, HBD 0, PSA 40.62, QED 0.81
Compound (SMILES): CCCNC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](CF)O[C@@H]2S1
InChIKey: XCVBKZPSKQHUMO-JGKVKWKGSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 264.32, ALogP -0.13, HBA 6, HBD 3, PSA 74.08, QED 0.66
Compound (SMILES): O=c1[nH]c(-c2cc(S(=O)(=O)N3CCC(C(F)(F)F)CC3)ccn2)nc2c1CCC2
InChIKey: PYWMCZCABVZOAY-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 428.44, ALogP 2.28, HBA 5, HBD 1, PSA 96.02, QED 0.81
Compound (SMILES): O=c1cc(N2CCN(CC3CCCCC3)CC2)sc2c([N+](=O)[O-])cc(C(F)(F)F)cc12
InChIKey: LKTGKSLRRVEZFI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 455.5, ALogP 4.89, HBA 6, HBD 0, PSA 66.69, QED 0.49
Compound (SMILES): CCc1ccc(COc2ccc(C3CN(C(=O)c4cc(OCCN5CCN(C)CC5)ccn4)C3)cc2OC)cc1
InChIKey: IPTAYBOCGZIFMP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P09581
Assay: Inhibition of CSF1R in CSF1-induced DBA/1J mouse BMMC assessed as reduction in LPS-induced IL6 production preincubated for overnight followed by LPS-stimulation and measured after 6 hrs by ELISA
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 544.7, ALogP 4.1, HBA 7, HBD 0, PSA 67.37, QED 0.36
Compound (SMILES): NC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1SC1CCCCC1
InChIKey: AUMZYYXDKOTCJB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 348.88, ALogP 2.51, HBA 4, HBD 2, PSA 103.25, QED 0.87
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N4CCN(c5ccccc5)C(C)C4)cc3)[nH]c2c1=O
InChIKey: XKSNOWLSDJNHMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]MSX-2 from recombinant human A2A adenosine receptor expressed in CHO cell membranes measured after 30 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 508.6, ALogP 2.39, HBA 7, HBD 2, PSA 124.16, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CNC(=O)c2ccc3c(c2)c(C)c(C)n3Cc2cccc(C(F)(F)F)c2)c1
InChIKey: MOQQEUVUJIAQSD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of fluormone PPAR green tracer ligand from recombinant GST-tagged PPARgamma ligand binding domain (unknown origin) incubated for 4 hrs by competitive fluorescence polarization binding assay
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 496.53, ALogP 6.27, HBA 4, HBD 1, PSA 52.49, QED 0.33
Compound (SMILES): OCCOc1ccc(CN2CCN(Cc3ccc(F)c(F)c3)[C@@H](CCO)C2)cc1
InChIKey: HMJJTMNNPGHSFP-IBGZPJMESA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of PDK2 (unknown origin) using PDC E1 as substrate measured after 30 mins by kinase-glo assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 406.47, ALogP 2.4, HBA 5, HBD 2, PSA 56.17, QED 0.67
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CN)s2)cc1
InChIKey: WIIILIVKQKEPAB-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P45845
Assay: LOX Enzyme Activity Assay : LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 283.37, ALogP 2.05, HBA 5, HBD 1, PSA 69.39, QED 0.93
Compound (SMILES): NCc1ncc(S(=O)(=O)c2ccccc2)s1
InChIKey: MOUTWMBJLUKFLK-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: LOXL2 Enzyme Activity Assay (c): LOXL2 batch is obtained from R&D systems/Bio-techne. Incubate for 20 hours at room temp on a plate shaker.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 254.34, ALogP 1.43, HBA 5, HBD 1, PSA 73.05, QED 0.9
Compound (SMILES): Cl.Clc1ccc(OCc2cc(OC[C@@H]3CCCN3)no2)cc1
InChIKey: WLBORAVQYRQHJB-YDALLXLXSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from rat brain sigma2 receptor by PDSP assay
Measurement: Ki = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 308.76, ALogP 3.04, HBA 5, HBD 1, PSA 56.52, QED 0.89
Compound (SMILES): O=c1oc2ccccc2c2nn(S(=O)(=O)c3ccc(Br)cc3)cc12
InChIKey: CZSPIYVWAWTZOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) using diC8-PI(4,5)P2 as substrate incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 56740 nM (pChEMBL 4.25)
Descriptors: MW 405.23, ALogP 3.14, HBA 6, HBD 0, PSA 82.17, QED 0.48
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: OYZNNGHQVAYFKR-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.33, ALogP 2.87, HBA 4, HBD 1, PSA 72.2, QED 0.8
Compound (SMILES): CCOCCOc1ccc2ccc(N)nc2c1
InChIKey: SHNCKVFTKGUDER-UHFFFAOYSA-N
Target: Neutrophil cytosol factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14598
Assay: Binding affinity to immobilized recombinant human His-tagged p47phox SH3A-B domain (151 to 285 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as dissociation constant by SPR assay
Measurement: Kd = 599000 nM (pChEMBL 3.2200000286102295)
Descriptors: MW 232.28, ALogP 2.23, HBA 4, HBD 1, PSA 57.37, QED 0.8
Compound (SMILES): C#CCNc1ccc2c(C)cc(=O)oc2c1
InChIKey: UWUMXXUKMBZAIY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 6 hrs prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 213.24, ALogP 2.15, HBA 3, HBD 1, PSA 42.24, QED 0.61
Compound (SMILES): O=C(O)C(=O)O.c1ccc(-c2ccc(OCCCCCN3CCCCCC3)cc2)cc1
InChIKey: OBGUKBYLZRTUDN-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]pyrilamine from human H1 receptor expressed in CHOK1 cells incubated for 60 mins by microbeta scintillation counter method
Measurement: Ki = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 337.51, ALogP 5.78, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): O=C(Nc1ccccc1)Nc1ccc(OCc2nc3ccccc3s2)cc1
InChIKey: MJWMXSIZIUBKTH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 111.5 nM (pChEMBL 6.949999809265137)
Descriptors: MW 375.45, ALogP 5.52, HBA 4, HBD 2, PSA 63.25, QED 0.48
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCNC(=O)[C@@H](N)Cc4c[nH]c5ccccc45)c2c1)CCCC3.Cl.Cl
InChIKey: FRTXZUBNXVERCX-LPCSYZHESA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured over 2 mins by UV-Vis spectrophotometric analysis based Ellman's method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 527.71, ALogP 5.65, HBA 5, HBD 4, PSA 105.06, QED 0.17
Compound (SMILES): O=C(c1ccccc1)N1CCc2c([nH]c3ccccc23)C1c1ccccc1F
InChIKey: OQNGHEVWUBCJMX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human A2780/ADR cells assessed as reduction in calcein AM efflux pre-incubated for 30 mins before calcein AM addition and measured for 60 mins by microplate reader analysis relative to control
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 370.43, ALogP 5.09, HBA 1, HBD 1, PSA 36.1, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)CN(CC(=O)N[C@@H](Cc1ccccc1)CN(CC(=O)N[C@@H](CCC(=O)O)CN(CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)CN(CC(=O)N[C@@H](CCCCN)CN(CC(=O)N[C@@H](CC(C)C)CN(CC(N)=O)S(=O)(=O)CC(C)C)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O)S(C)(=O)=O
InChIKey: SJSCVONYWXSWQT-VICXIOLRSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human MDM2 expressed in Escherichia coli expression system by using (FITC)-labeled p53 peptide based fluorescence polarization competitive assay
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 1645.12
Compound (SMILES): C[C@@H]1C[C@H]2C(=O)OC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)Nc3ccc(N(C)C)cc3)C(=O)N3CCC[C@H]3C(=O)N3CCCC[C@H]3C(=O)N[C@@H](C)C(=O)N2C1
InChIKey: ZGZCACXWBULWLD-KRCFFJRGSA-N
Target: ATP-dependent Clp protease proteolytic subunit (SINGLE PROTEIN), Staphylococcus aureus (strain NCTC 8325)
UniProt: Q2G036
Assay: Displacement of ADEP2591 from Staphylococcus aureus ClpP expressed in Escherichia coli BL21 (DE3) incubated for 120 mins by fluorescence polarization assay
Measurement: IC50 = 28040 nM (pChEMBL 4.550000190734863)
Descriptors: MW 786.93, ALogP 1.64, HBA 9, HBD 4, PSA 189.8, QED 0.3
Compound (SMILES): CCC(CC)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc([C@@H](C)O)cc1
InChIKey: QJTBJHOQMPDSSA-NORYVHHUSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 NL4-3 protease I50V/A71V mutant expressed in Escherichia coli TAP-106 cells using EDANS/DABCYL-labelled 10-amino acid containing natural MA/CA cleavage site as substrate preincubated for 1 hr followed by substrate addition and measured for 60 mins by FRET assay
Measurement: Ki = 0.107 nM (pChEMBL 9.970000267028809)
Descriptors: MW 604.77, ALogP 3.63, HBA 8, HBD 3, PSA 134.63, QED 0.3
Compound (SMILES): COc1ccc2c3c1O[C@H]1/C(=N\OCC(=O)NCCCCCCN)CC[C@@]4(O)[C@@H](C2)N(C)CC[C@]314
InChIKey: XQNZPKPPVZDHBE-JYMHZSFDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]Ile5,6-deltorphin-2 from DOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 659 nM (pChEMBL 6.179999828338623)
Descriptors: MW 486.61, ALogP 1.49, HBA 8, HBD 3, PSA 118.64, QED 0.34
Compound (SMILES): C=CCCn1cc(-c2cc(OC(F)F)cc(C(=O)N3CCOCC3)c2)c2cc[nH]c2c1=O
InChIKey: HVFFRODVHZGRAZ-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 443.45, ALogP 3.65, HBA 5, HBD 1, PSA 76.56, QED 0.57
Compound (SMILES): Cc1ccc(CNC(=O)c2csc(CCNCCc3nc4ccccc4[nH]3)n2)nn1.Cl.Cl.Cl
InChIKey: WAJAGRCDXJXVQN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as reduction in Fpn-mediated iron efflux incubated overnight by iron regulatory element -driven beta-lactamase reporter gene assay
Measurement: EC50 = 7730 nM (pChEMBL 5.110000133514404)
Descriptors: MW 421.53, ALogP 2.42, HBA 7, HBD 3, PSA 108.48, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN)cc4)c3n2)cc1.Cl
InChIKey: ALRZVZVURPJCDW-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 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 449.52, ALogP 4.15, HBA 7, HBD 3, PSA 124.74, QED 0.37