lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)CSSC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)O)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: VRPFKEQKJXVOEF-VLSRZGDXSA-N
Target: Nicotinic acetylcholine receptor alpha9/alpha10 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q9JLB5
Assay: Antagonist activity at rat alpha9alpha10 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 3452.96
Compound (SMILES): Cc1cc(=O)n2c(C(=O)N/N=C/c3ccncc3)nn(-c3ccc(S(N)(=O)=O)cc3)c2n1
InChIKey: PZUANRKCVPJDIX-SSDVNMTOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase-9 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki = 24.6 nM (pChEMBL 7.610000133514404)
Descriptors: MW 452.46, ALogP -0.01, HBA 10, HBD 2, PSA 166.7, QED 0.32
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C(Cc2cccc(Br)c2)=N/OC2CCCCO2)cc1
InChIKey: GMZUNHQCYFRQBT-HKOYGPOVSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 expressed in Escherichia coli GOLD BL21 (DE3) by stopped-flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 496.38, ALogP 3.18, HBA 6, HBD 2, PSA 120.08, QED 0.45
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(C(=O)O)cc3)sc2n1
InChIKey: NLNAFDQBPFOWID-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) 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 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before 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 355.42, ALogP 2.86, HBA 5, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)S(=O)(=O)NC(=O)N2
InChIKey: ZZPWPCXHSCJIEN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 896.6 nM (pChEMBL 6.050000190734863)
Descriptors: MW 212.23, ALogP 0.82, HBA 3, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=c1oc2c(O)c(O)ccc2cc1-c1ccc(O)cc1
InChIKey: SHWFFEHIZXPZOK-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine receptor A3 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.47
Compound (SMILES): CC(C)C(=O)N(C)c1cccc(C(=O)N[C@@H]2CCN(C#N)C2)c1
InChIKey: KIRYUEKURHFSGX-CQSZACIVSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.39, ALogP 1.59, HBA 4, HBD 1, PSA 76.44, QED 0.86
Compound (SMILES): CSc1cccc(NC(=O)Nc2ccc(CCc3nc4ccccc4[nH]3)cc2)c1
InChIKey: YBSNMBYLWIEXSA-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human full length TRKA expressed in CHO cells assessed as decrease in NGF-induced Ca2+ flux by Calcium 4 dye-based FLIPR TETRA assay
Measurement: IC50 = 7870.2 nM (pChEMBL 5.099999904632568)
Descriptors: MW 402.52, ALogP 5.71, HBA 3, HBD 3, PSA 69.81, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(Sc2ccccc2)cc1Cl
InChIKey: XRTYWFQPSHFDQI-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Binding affinity to recombinant human carbonic anhydrase 3 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 386.88, ALogP 1.86, HBA 5, HBD 3, PSA 109.49, QED 0.7
Compound (SMILES): COc1ccc2nc(C)cc(N/N=C/c3c[nH]cn3)c2c1
InChIKey: WCZXPOPEPIBDAW-QGMBQPNBSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of NQO2 in human SKOV3 cells assessed as reduction in cell viability in presence of 1 uM CB1954 and EPR incubated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 281.32, ALogP 2.72, HBA 5, HBD 2, PSA 75.19, QED 0.57
Compound (SMILES): O=c1[nH]cnc2c(-n3cc(CCN4CCC(c5cc(CCN6CCOCC6)cc(C(F)(F)F)c5)CC4)cn3)nccc12
InChIKey: OFBASLHLTNSWOV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGL1
Assay: Inhibition of KDM5B (unknown origin) assessed as decrease in demethylation of substrate using peptide (H3(1-21)K4-Me3-GGKBiotin) as substrate and 2OG as cosubstrate pre-incubated for 15 mins before substrate addition followed by centrifugation for 15 secs and measured after 20 mins by Alphascreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 581.64, ALogP 3.82, HBA 8, HBD 1, PSA 92.17, QED 0.34
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCCCC4CC(=O)O)cc3)no2)noc1-c1ccccc1
InChIKey: MLPNIDYTMUWPCN-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 516.6, ALogP 5.37, HBA 8, HBD 2, PSA 125.72, QED 0.29
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2ccnc2)cc1
InChIKey: FERFMGRGXKPKKJ-WEAWZCMZSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 802.84, ALogP 4.2, HBA 12, HBD 5, PSA 248.7, QED 0.03
Compound (SMILES): Cc1c(C(=O)N2CCN(C(=O)OC(C)(C)C)[C@H](C)C2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: XHLZTHZKZFWKBK-CYBMUJFWSA-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 441.49, ALogP 1.6, HBA 8, HBD 1, PSA 117.83, QED 0.65
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CO)[C@@H](C)CC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IEUVLNBLRGDTLM-MGQHZCEZSA-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 = 9560 nM (pChEMBL 5.019999980926514)
Descriptors: MW 1995.36
Compound (SMILES): CN(C)S(=O)(=O)c1cccc(S(=O)(=O)c2ccc(CN)s2)c1
InChIKey: ATVNZHMYDXCLKY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in yeast incubated for 1 hr by luminescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.48, ALogP 1.29, HBA 6, HBD 1, PSA 97.54, QED 0.87
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(-c4ccccn4)c3)sc2n1
InChIKey: ZAIWWVDIJDDCBP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) 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 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before 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 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 472.62, ALogP 3.63, HBA 7, HBD 3, PSA 96.17, QED 0.4
Compound (SMILES): O=C(Cn1c(=O)oc2cc(Br)ccc21)c1ccc2ccccc2c1
InChIKey: CMIIWGPLCDRCEJ-UHFFFAOYSA-N
Target: Chromobox protein homolog 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95931
Assay: Binding affinity to recombinant human N-terminal GST-tagged CBX7 (1 to 62 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 29700 nM (pChEMBL 4.53000020980835)
Descriptors: MW 382.21, ALogP 4.39, HBA 4, HBD 0, PSA 52.21, QED 0.49
Compound (SMILES): Cc1c(C(=O)N2CCC(C(F)F)CC2)cnn1-c1nc2c(c(=O)[nH]1)CCC2
InChIKey: LEHPSQXTKXVZRH-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 377.4, ALogP 1.87, HBA 5, HBD 1, PSA 83.88, QED 0.89
Compound (SMILES): N#CC(C(=O)NCC(=O)NC1CC1)c1nc2ccc(-c3ccc4c(c3)C(=O)NC4)cc2s1
InChIKey: LVXUCPYFNXPZRJ-UHFFFAOYSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase in human serum
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 445.5, ALogP 2.21, HBA 6, HBD 3, PSA 123.98, QED 0.54
Compound (SMILES): O=C(NC1CCc2cccnc21)c1cnn(CCNCc2nc3ccccc3[nH]2)c1
InChIKey: RDXMFZQPLQVPHF-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 401.47, ALogP 2.36, HBA 6, HBD 3, PSA 100.52, QED 0.41
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2OC)cc1O)Cc1ccccc1OC
InChIKey: DKMNFVOBUHBSEJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 634.82, ALogP 5.18, HBA 8, HBD 4, PSA 123.6, QED 0.1
Compound (SMILES): NCc1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CCN3CCN(CCC(=O)Nc4ccc(cc4)C[C@@H](NS(=O)(=O)NC4CCCCC4)C(=O)N2)CC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: YZYLLDBQOGKMNX-BYQQZPSGSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Inhibition of bovine thrombin using Tos-Gly-Pro-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 7133 nM (pChEMBL 5.150000095367432)
Descriptors: MW 816.04, ALogP 2.15, HBA 9, HBD 7, PSA 207.1, QED 0.18
Compound (SMILES): Cc1cc(C)nc(NS(=O)(=O)c2cccc(NC(=O)NC(=O)c3ccc(Cl)cc3Cl)c2)n1
InChIKey: CLBNOAPOUDCKND-UHFFFAOYSA-N
Target: Phosphatidylcholine transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKL6
Assay: Binding affinity to N-terminal His-tagged human PC-TP expressed in Escherichia coli by SPR assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 494.36, ALogP 4.16, HBA 6, HBD 3, PSA 130.15, QED 0.49
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NC(c3ccccc3)c3ccccc3)n(-c3ccccc3)n2)cc1C
InChIKey: RFLDOZBTPRZTHF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 7 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 574.75, ALogP 7.04, HBA 5, HBD 2, PSA 76.02, QED 0.19
Compound (SMILES): Cc1c(C(=O)N2CCN(C3CC3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: GKTOOOYSXOEKAI-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 = 100 nM (pChEMBL 7)
Descriptors: MW 367.41, ALogP 0.44, HBA 7, HBD 1, PSA 91.53, QED 0.73
Compound (SMILES): CC(C)(CO)Cn1nc(-c2ccc3cc(OC4CC4)ccc3c2)c2c(N)ncnc21
InChIKey: ZNPXIFBLNMGTBT-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.49, ALogP 3.79, HBA 7, HBD 2, PSA 99.08, QED 0.51
Compound (SMILES): CN(C)C1(Cc2ccccc2)CCN(c2cc(C(F)(F)F)ccc2CNC(=O)Nc2cccc3cnccc23)CC1
InChIKey: RTOZXVLUVNPOOP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from full length human MOR expressed in chem5 cells incubated for 60 mins by liquid scintillation counter
Measurement: Ki = 507 nM (pChEMBL 6.289999961853027)
Descriptors: MW 561.65, ALogP 6.72, HBA 4, HBD 2, PSA 60.5, QED 0.26
Compound (SMILES): COc1cc(C(=O)N2CC[C@@H]3CN(C#N)C[C@@H]32)ccc1-c1ccncc1Cl
InChIKey: XISMVCGRSIDEMH-KDOFPFPSSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 382.85, ALogP 3.04, HBA 5, HBD 0, PSA 69.46, QED 0.76
Compound (SMILES): C=CS(=O)(=O)Nc1ccc2c(c1)/C(=C/c1[nH]c(C)c(C(=O)NCCN(CC)CC)c1C)C(=O)N2
InChIKey: OXJJSKDUGJXXAV-RGEXLXHISA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to human FLT3 ITD mutant expressed in baculovirus expression system
Measurement: Kd = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 485.61, ALogP 3.08, HBA 5, HBD 4, PSA 123.4, QED 0.39
Compound (SMILES): COc1ccc(NC(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(OC)cc43)cc2)cc1
InChIKey: DSWHZLWGPCPJSO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of PDGFR-beta (unknown origin) by ELISA
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 459.46, ALogP 3.43, HBA 6, HBD 4, PSA 130.15, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)CN2C(=O)NC3(CCCCCC3)C2=O)cc1
InChIKey: LEXSGEGFGNKJNL-UHFFFAOYSA-N
Target: Carbonic anhydrase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P07451
Assay: Inhibition of human carbonic anhydrase 3 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 0.64, HBA 5, HBD 3, PSA 138.67, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)C2CC(=O)N(c3ccccc3Br)C2)cc1
InChIKey: BITDKWNMAVDYRW-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Binding affinity to recombinant human CA4 by DSF-based fluorescence thermal shift assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 438.3, ALogP 2.09, HBA 4, HBD 2, PSA 109.57, QED 0.76
Compound (SMILES): N[C@@]1(C(=O)O)CNC[C@@H]1CCCB(O)O
InChIKey: NDZPRHZISXYFRQ-XPUUQOCRSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant arginase 1 expressed in Escherichia coli BL21 (DE3) assessed as reduction in urea production using L-arginine as substrate in presence of MnSO4 incubated for 60 mins by o-phthaldialdehyde/N-(1-naphthyl)ethylene-diamine dihydrochloride reagent based colorimetric assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 216.05
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(NCc4ccncc4)nc3)c(O)cc2Br)C1=O
InChIKey: RNVYPVHISPBALC-GXHLCREISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of CGAS in human THP1 cells transfected with mock Sendai virus and measured after 16 hrs by Gaussia luciferase reporter gene assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 528.39, ALogP 4.2, HBA 9, HBD 2, PSA 117.54, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCCNC(=O)Cc1ccc(/N=N/c2ccccc2)cc1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VRLYQYUGMVXQLS-ZPPTVDNDSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human SIRT2 deacylation activity using Fluor de Lys Sirt2 as substrate measured at 5 mins interval for 30 mins in presence of NAD+ by fluorescence assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 878.13, ALogP 2.82, HBA 11, HBD 9, PSA 294.45, QED 0.04
Compound (SMILES): O=C(NCc1ncccc1F)c1nc(CCNCc2nc3ccccc3[nH]2)sc1Cl
InChIKey: IMDKPUPZDIHGRY-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 444.92, ALogP 3.47, HBA 6, HBD 3, PSA 95.59, QED 0.36
Compound (SMILES): O=C(CSc1nc2n(-c3ccc(F)cc3)[nH]cc-2c(=O)n1)Nc1ccc(Br)cc1
InChIKey: NIKMWQYDUCMNGX-UHFFFAOYSA-N
Target: Uridine-cytidine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BZX2
Assay: Non-competitive inhibition of C-terminally His6-tagged human UCK2 expressed in Escherichia coli BL21(DE3) cells using phosphoenolpyruvate, NADH and varying uridine level by spectrophotometry based pyruvate kinase and lactate dehydrogenase coupled enzyme assay
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 474.32, ALogP 3.69, HBA 6, HBD 2, PSA 92.67, QED 0.34
Compound (SMILES): Cn1c(Oc2cccc(-c3cccc(C#N)c3)c2)cc(=O)n(O)c1=O
InChIKey: IBTREUBVKMVHEN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in RNA 5'-end directed cleavage using HTS3 substrate
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 335.32, ALogP 2.12, HBA 7, HBD 1, PSA 97.25, QED 0.74
Compound (SMILES): COc1ccc(-n2cc(COc3ccc(/C=N/Nc4c5c(nc6ccccc46)CCCC5)cc3)nn2)cc1.Cl
InChIKey: AVRHOZJIMGJSDK-PYDDSSFOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum BChE using butyrylthiocholine iodide as substrate pre-incubated for 20 mins before substrate addition and measured for 180 secs by spectrophotometry based Ellman's method
Measurement: IC50 = 68.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 504.59, ALogP 5.73, HBA 8, HBD 1, PSA 86.45, QED 0.21
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CC5CCC(C4)N5)cc3C#N)sc2n1
InChIKey: NOIXEOPPDKDGTN-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 6.699999809265137)
Descriptors: MW 446.58, ALogP 2.97, HBA 7, HBD 3, PSA 107.07, QED 0.56
Compound (SMILES): CN(C(=O)N1CCOC(c2ccccc2)C1)[C@@H]1CCN(C#N)C1
InChIKey: JUYNZYKPGFMBGM-AAFJCEBUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 314.39, ALogP 1.67, HBA 4, HBD 0, PSA 59.81, QED 0.78
Compound (SMILES): CCCc1c(-c2nc(-c3ccc(C(O)CN4CCNC(C(=O)O)C4)cc3)no2)noc1-c1ccccc1
InChIKey: WPAXHVDZIROVIQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in HEK293T cell co-expressing G-alpha15-BLA measured after 45 mins by [35S]GTP-gammaS binding assay
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 503.56, ALogP 3.4, HBA 9, HBD 3, PSA 137.75, QED 0.31
Compound (SMILES): S=c1cc(-c2cccc(Cl)c2)oc2c1ccc1ccccc12
InChIKey: HKZNACOYQJLQLO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2 using 7-ethoxyresorufin as substrate in presence of glucose-6-phosphate, glucose-6-phosphate dehydrogenase and NADPH-generating system incubated for 50 mins by fluorometry
Measurement: IC50 = 304.2 nM (pChEMBL 6.519999980926514)
Descriptors: MW 322.82, ALogP 6.64, HBA 2, HBD 0, PSA 13.14, QED 0.29
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N[C@@H]1CCN(C(=O)C2CC2)c2ccc(CN3CCc4ccccc4C3)cc21.O=C(O)C(F)(F)F
InChIKey: UBWVEHUYLMEIJC-LBYXUWKHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]diprenorphine from human kappa opioid receptor expressed in CHO cell membranes measured after 1 hr by liquid scintillation counting method
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 552.72, ALogP 4.44, HBA 5, HBD 3, PSA 98.9, QED 0.4
Compound (SMILES): Cn1cc(-c2ccc(OC(F)(F)F)cc2)c2ccc(C(=O)NS(C)(=O)=O)cc21
InChIKey: WOSBEAAHEOZUHX-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of human Nav1.5 expressed in HEK293 cells after 600 secs at -50 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 412.39, ALogP 3.43, HBA 5, HBD 1, PSA 77.4, QED 0.71
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc([C@@H](C)N5CCN(C(=O)CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: SYMILEXMAHCATG-CQSZACIVSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit epsilon (SINGLE PROTEIN), Homo sapiens
UniProt: Q14164
Assay: Inhibition of recombinant full length human C-terminal GST-tagged IKKepsilon expressed in baculovirus expression system using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 514.51, ALogP 4.22, HBA 8, HBD 2, PSA 116.07, QED 0.39
Compound (SMILES): Cc1cccn2c(=O)cc(CSc3nnc(NC(=O)Nc4cccc(C(F)(F)F)c4)s3)nc12
InChIKey: ZNOVPQNCMKYIIO-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of His-tagged recombinant human ATP-activated TRKA kinase domain (441 to 796 residues) expressed in baculovirus expression system preincubated with enzyme/ATP mixture for 20 mins followed by TK substrate-biotin addition followed by further incubation for 15 mins in presence of ATP by HTRF assay
Measurement: IC50 = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 492.51, ALogP 4.81, HBA 8, HBD 2, PSA 101.28, QED 0.31
Compound (SMILES): CN(CCN(C)C(=O)n1cccn1)Cc1ccc(OCc2ccccc2)cc1
InChIKey: JZCSJUKKBQNHDL-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BLF1
Assay: Inhibition of FP-rhodamine probe binding to KIAA1363 in mouse brain membrane proteome preincubated for 1 hr followed by FP-rhodamine addition and measured after 30 mins by SDS-PAGE based fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 378.48, ALogP 3.49, HBA 5, HBD 0, PSA 50.6, QED 0.6
Compound (SMILES): COCCS(=O)(=O)Nc1cc(-c2cc3c(c(OC[C@H]4CN(CC(C)(C)O)CCO4)c2)COC3)cnc1OC
InChIKey: ORYFQMZJJLEVHU-OAQYLSRUSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110beta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 551.66, ALogP 2.03, HBA 10, HBD 2, PSA 128.68, QED 0.4
Compound (SMILES): NC(=O)[C@H](CO)NC(=O)C1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: DBJQFSGRMNBLCL-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) expressed in baculovirus expression system by kinase-glo luminescence assay
Measurement: IC50 = 521 nM (pChEMBL 6.28000020980835)
Descriptors: MW 545.55, ALogP 0.16, HBA 11, HBD 3, PSA 164.62, QED 0.36
Compound (SMILES): CN1c2ccc(OC(=O)NCCCCCCN3CCCCC3)cc2CN2CCc3ccccc3C21
InChIKey: GHSNUWWKAOQNSM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 20 mins followed by substrate addition and measured after 2.5 mins by DTNB reagent based spectrometric method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 476.67, ALogP 5.33, HBA 5, HBD 1, PSA 48.05, QED 0.52
Compound (SMILES): Cc1cccc2c1C1=NCCCN1C(=S)S2
InChIKey: DTQBFVCDRLUECE-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human C-terminal His-tagged HDAC3 (1 to 428 residues) expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 248.38, ALogP 2.84, HBA 3, HBD 0, PSA 15.6, QED 0.66
Compound (SMILES): C[C@H]1CCN(S(=O)(=O)c2cc(NC(=O)Cn3nncc3CN(C)C)ccc2Br)C1
InChIKey: YXBGJFLOHLGYIE-ZDUSSCGKSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647-labeled ligand from BRD4 BD1 Y390A mutant (1 to 477 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.41, ALogP 1.77, HBA 7, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): COc1cc(C(CC(=O)O)c2ccc(C)c(CN(C)S(=O)(=O)c3ccccc3)c2)cc2nnn(C)c12
InChIKey: VVWDXVKKAYFKNL-UHFFFAOYSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of Nrf2 in human BEAS2B cells assessed as increase in NQO1 enzymatic activity measured after 48 hrs by MTT assay
Measurement: EC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 508.6, ALogP 3.71, HBA 7, HBD 1, PSA 114.62, QED 0.37
Compound (SMILES): NC(=O)c1ccn(-c2cccc(OC(=O)NCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: WHJLICHULFVCIM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-spiperone from human D2 receptor expressed in CHO cells co-expressing Galpha16 incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 447.54, ALogP 2.88, HBA 6, HBD 2, PSA 92.83, QED 0.52
Compound (SMILES): O=c1c(-c2ccc(OCCN3CCCCC3)cc2)coc2cc(OCCN3CCCCC3)ccc12
InChIKey: RVODBMMZZGFRMJ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: Q03311
Assay: Inhibition of mouse plasma BuChE using S-butyrylacetylthiocholine iodide as substrate measured after 30 mins by Ellman's method relative to control
Measurement: IC50 = 2920 nM (pChEMBL 5.539999961853027)
Descriptors: MW 476.62, ALogP 5.19, HBA 6, HBD 0, PSA 55.15, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)OCCCCO[N+](=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)c6ccc([N+](=O)[O-])cc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: STBAMGQOJKDTGE-DRSVJKCWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of C-terminal His-tagged/ N-terminal GST-tagged recombinant human EGFR L858R/T790M/C797S mutant (668 to 1210 residues) expressed in a Baculovirus infected Sf9 cell expression system using poly-EY as substrate incubated for 30 mins by ADP-Glo kinase assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 722.92, ALogP 9.45, HBA 9, HBD 0, PSA 148.11, QED 0.08
Compound (SMILES): CC(=O)OCC(C)(OC(C)=O)[C@@H]1C[C@H](OC(C)=O)[C@@]2(C)Oc3cc(-c4cccnc4)oc(=O)c3[C@@H](O)[C@@H]2C1
InChIKey: NIGGKHQHUNJNPM-HDRRGKJHSA-N
Target: Sterol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75908
Assay: Inhibitory Effect on ACAT2 Activity: 1. Purpose:The analogues of Pyripyropene A structure were tested for their inhibitory effect on ACAT2 activity at intact cellular level by a method in which a fluorescent-labeled sterol is used for determining ACAT2 activity.2. Principle:An inhibition curve was plotted based on that different concentrations of compounds would cause the fluorescence intensity to change by inhibiting the synthesis of the ester containing NBD22-fluorescent labeled sterol, thereby IC50 was calculated.3. Process:HepG2 cells were cultured in a 96-well plate at a starting density of 1.5×104 cells per well for 24 hours. After the cholesterol mixture was well mixed, the cells were cultured for another 24 hours. Then NBD22-fluorescent labeled sterol at a final concentration of 0.5 μg/ml, and compounds at a final concentration gradient of 0, 0.008, 0.04, 0.2, 1 and 5 μM were added. Three wells were set for each concentration. After incubating for 6 hours, the fluorescence intensity was measured using a fluorescence analyzer (E488, A535). The fluorescence intensity values were plotted against different concentrations of the compounds and IC50 was obtained.
Measurement: IC50 = 831 nM (pChEMBL 6.079999923706055)
Descriptors: MW 529.54, ALogP 2.73, HBA 11, HBD 1, PSA 151.46, QED 0.43
Compound (SMILES): O=C1N(CCO)c2cc(F)cc(F)c2C12CCN(c1nc3c(c(=O)[nH]1)CCCC3)CC2
InChIKey: PQGLPXUXVBAMGX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli assessed as reduction in auto-PARylation using histone as substrate measured after 45 mins in presence of biotinylated-NAD+ by ELISA
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 430.46, ALogP 1.8, HBA 5, HBD 2, PSA 89.53, QED 0.78
Compound (SMILES): Cc1c(C(=O)N2CCC(c3noc(C4CC4)n3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: SEXPQTBCTOVKPL-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 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 434.46, ALogP 1.8, HBA 9, HBD 1, PSA 127.21, QED 0.52
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1F
InChIKey: CTRKOYLEBIFWAO-HZPDHXFCSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by high-throughput electrophysiology assay
Measurement: IC50 > 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 409.47, ALogP 3.89, HBA 5, HBD 2, PSA 92.67, QED 0.63
Compound (SMILES): Cc1c(C(=O)N2CCC(n3cccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: JTSMZDUFLJVPMH-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 391.44, ALogP 1.8, HBA 7, HBD 1, PSA 93.22, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2nc(C)nc3sc(-c4ccccc4)nc23)cc1
InChIKey: JVYMQQUYPRGHMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 1461 nM (pChEMBL 5.829999923706055)
Descriptors: MW 376.44, ALogP 4.32, HBA 6, HBD 1, PSA 77, QED 0.57
Compound (SMILES): CC(C)n1cc2c(n1)CN(C(=O)c1cc(Cc3n[nH]c(=O)c4ccccc34)ccc1F)C2
InChIKey: ONWFSNLHAZAPLW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Mus musculus
UniProt: O88554
Assay: Inhibition of mouse recombinant PARP2 by chemiluminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 431.47, ALogP 3.59, HBA 5, HBD 1, PSA 83.88, QED 0.54
Compound (SMILES): O=C(O)C1CCCCC1Nc1ccc(-c2ccc(-c3nc4cc(Cl)ccc4[nH]3)cn2)cn1
InChIKey: BWQHRJHBSDILPB-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35610
Assay: Inhibition of human ACAT1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.93, ALogP 5.4, HBA 5, HBD 3, PSA 103.79, QED 0.38
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(OC)c(C(=O)O)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: DRHLNSZKPFJMIB-XMSQKQJNSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 514.58, ALogP 3.08, HBA 7, HBD 4, PSA 158.16, QED 0.09
Compound (SMILES): CC(C)Sc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: CDIBRSZOZOHBQK-HTVVRFAVSA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of ATG7 in human 293HEK cells assessed as inhibition of ATG7:ATG8 thioester formation after 4 hrs by Western blot analysis
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 420.47, ALogP -1.25, HBA 12, HBD 4, PSA 188.7, QED 0.41
Compound (SMILES): COc1ccccc1CCn1c(=O)c2ccccc2n(Cc2ccc(C(=O)NO)cc2)c1=O
InChIKey: TZMPRXBHGFILQT-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human full-length recombinant HDAC8 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKAcKAc as substrate after 2 hrs
Measurement: IC50 = 525 nM (pChEMBL 6.28000020980835)
Descriptors: MW 445.48, ALogP 2.58, HBA 7, HBD 2, PSA 102.56, QED 0.34
Compound (SMILES): Cc1cc(-c2ccn3c(C(=O)N(C)[C@@H]4CCN(C#N)C4)cnc3c2)cc(C)n1
InChIKey: QYCBTWHXIZGQLE-GOSISDBHSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 374.45, ALogP 2.64, HBA 6, HBD 0, PSA 77.53, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O
InChIKey: SFOKAYXCDPHYOQ-ZCNNSNEGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 556.63, ALogP -2.47, HBA 7, HBD 9, PSA 250.07, QED 0.06
Compound (SMILES): CS(=O)(=O)c1cccc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)s2)c1
InChIKey: SYHGBKPHPXFGNP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Antagonist activity at human CB2 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of EC80 CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.92, ALogP 5.12, HBA 4, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): O[C@H]1[C@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H]2C[C@@]2(CCl)[C@H]1O
InChIKey: KVDBXTJKVCKWRR-UZXPACTOSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Inhibition of 5HT2B (unknown origin)
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.94, ALogP 2.73, HBA 7, HBD 3, PSA 96.09, QED 0.63
Compound (SMILES): Cc1ccc2oc(-c3ccc(OCCCCc4cn(CCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)cc(=O)c2c1
InChIKey: WTNMZYHEWMPTBP-UHFFFAOYSA-N
Target: Multidrug resistance-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P33527
Assay: Inhibition of MRP1 (unknown origin) expressed in human 2008/MRP1 assessed as reversal of doxorubicin resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 348.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 639.71, ALogP 7.61, HBA 9, HBD 0, PSA 109.59, QED 0.13
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: OVZPTLAZBWGCER-HYRVUEKJSA-N
Target: Frizzled-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UP38
Assay: Binding affinity to recombinant human Frizzled-1 (Gln73 to His253 residues)/human IgG1 chimeric protein expressed in mouse NS0 cells by SPR assay
Measurement: Kd = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 3590.11
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)c1ccccc1NC
InChIKey: JGMHBPTWSHMBCD-FQLPYIGMSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 795.8, ALogP 3.12, HBA 12, HBD 7, PSA 280.21, QED 0.03
Compound (SMILES): CCNC1=N[C@H]2[C@H](O[C@H](CO)C(F)[C@@H]2O)S1
InChIKey: PMUWLFAMOSIEGD-RYXNKOGWSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of MK-0499 from human ERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.29, ALogP -0.52, HBA 6, HBD 3, PSA 74.08, QED 0.61
Compound (SMILES): O=C(c1ccccc1)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: AHBYNFWXQKNQIW-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibition of CYP2A6 in human liver microsomes using coumarin as substrate after 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 304.35, ALogP 2.6, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): CCN(CCCCNC(=O)c1cc(O)c(C(=O)NCCCCN(CC)Cc2ccccc2N(C)C)cc1O)Cc1ccccc1N(C)C
InChIKey: FQOGHGSTGYDTJK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate after 15 mins by Ellman's method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 660.9, ALogP 5.29, HBA 8, HBD 4, PSA 111.62, QED 0.1
Compound (SMILES): Cc1nn(C)cc1NC(=O)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: BQHSTPGWZQFYTH-QZTJIDSGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of [3H]MK0591 binding to human FLAP expressed in human COS7 cell membranes measured after 60 to 80 mins by scintillation counting method
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 391.48, ALogP 3.75, HBA 5, HBD 2, PSA 92.67, QED 0.65
Compound (SMILES): Cc1nc2ccc(F)cc2nc1-c1cc2nc(N3CC[C@@H](F)C3)cc(NCC(C)(C)O)n2n1.Cl
InChIKey: VBKIYRVUNXGISY-XFULWGLBSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2A (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.5, ALogP 3.52, HBA 8, HBD 2, PSA 91.47, QED 0.48
Compound (SMILES): COc1ccccc1CN1CCn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIKey: XKKPCLVLUQETPF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB603 from recombinant human adenosine A2b receptor expressed in HEK293 cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.37, ALogP 0.46, HBA 8, HBD 0, PSA 74.29, QED 0.69
Compound (SMILES): O=C(c1cccnc1)N1N=CCC1c1ccccc1
InChIKey: SLVDOKPCWYCNDL-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human U937 cells assessed as reduction in TNFalpha/QVD-Oph-induced necroptosis measured after 24 hrs by cell titer-glo luminescent cell viability assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 251.29, ALogP 2.65, HBA 3, HBD 0, PSA 45.56, QED 0.82
Compound (SMILES): CCc1cc(O)c(F)cc1-c1cc(NS(=O)(=O)C2CC2)c2cn[nH]c2c1
InChIKey: GYUZMFRMASYQQJ-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 = 10 nM (pChEMBL 8)
Descriptors: MW 375.43, ALogP 3.54, HBA 4, HBD 3, PSA 95.08, QED 0.64
Compound (SMILES): Cc1c(Cc2ccccc2)nc(-c2ccco2)n1-c1c(Cl)cccc1Cl
InChIKey: YQPVLABIYDUDBN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of RIP140 cofactor peptide from human His6-tagged RORgammat LBD (264 to 518 residues) by TR-FRET assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.28, ALogP 6.34, HBA 3, HBD 0, PSA 30.96, QED 0.41
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: TWJHLFTWZPQBGL-IDBRVYLJSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Agonist activity at rat AT1aR expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 910.09, ALogP -1.62, HBA 11, HBD 12, PSA 334.82, QED 0.03
Compound (SMILES): COc1cc(-c2cnc3ccc(NC(C)C)nn23)ccc1C(N)=O
InChIKey: IBZJJCFFBCEGPS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Activation of dephosphorylated IRE1alpha (G547 to L977 residues) (unknown origin)-dependent cleavage of FAM-labeled stem-loop RNA containing the XBP1 cleavage site preincubated for 30 mins followed by RNA XBP1 substrate addition and measured after 15 mins by FRET assay
Measurement: EC50 = 143 nM (pChEMBL 6.840000152587891)
Descriptors: MW 325.37, ALogP 2.32, HBA 6, HBD 2, PSA 94.54, QED 0.75
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc2)n1)[C@@H](CC)N(O)C=O.Cl
InChIKey: NUEUEJHBAWKCQA-HGSHJSECSA-N
Target: Tolloid-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43897
Assay: Inhibition of recombinant human TLL1 I156V/N221S/V284A mutant expressed in CHOE1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins by FRET based assay
Measurement: IC50 < 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 599.64, ALogP 2.03, HBA 8, HBD 6, PSA 215.33, QED 0.05