lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1COc2ccc(-c3cccc(NS(=O)(=O)c4ccc(F)cc4)c3)cc2N1C1CCCCC1
InChIKey: BGKNCLRIKYQHMK-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full length N-terminal GST-tagged PI3Kalpha (1 to 1068 residues)/PIK3R1 (1 to 724 residues) expressed in baculovirus expression system using PIP2 as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 480.56, ALogP 5.35, HBA 4, HBD 1, PSA 75.71, QED 0.53
Compound (SMILES): CC(C)=CCc1cc(/C=C/B(O)O)ccc1OC(=O)CCc1ccccc1
InChIKey: BVLWTYPPSPGHHF-CCEZHUSRSA-N
Target: Aldo-keto reductase family 1 member C2 (SINGLE PROTEIN), Homo sapiens
UniProt: P52895
Assay: Inhibition of recombinant human AKR1C2 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 364.25
Compound (SMILES): NCCCC[C@H](NC(=O)[C@H]1CC[C@H](CN)CC1)C(=O)Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: HUNNUUNWFGSHFR-APTRMMRNSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin (unknown origin) assessed as reduction in amidolytic activity using S-2251 as the substrate after 4 mins
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 464.61, ALogP 3.24, HBA 5, HBD 4, PSA 127.31, QED 0.3
Compound (SMILES): CC(C)=CCc1c(O)cc(/C=C/c2ccc3c(c2)[C@H](c2cc(O)c4c(c2)OC(C)(C)CC4)[C@@H](c2ccc(O)cc2)O3)cc1O
InChIKey: VIOIWUXYFRFDPD-HDFOJDPKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A preincubated for 15 mins followed by p-tyramine substrate addition and measured after 20 mins by Amplex red reagent based fluorescence assay
Measurement: IC50 = 8120 nM (pChEMBL 5.090000152587891)
Descriptors: MW 590.72, ALogP 8.56, HBA 6, HBD 4, PSA 99.38, QED 0.13
Compound (SMILES): C=C(Cl)C(=O)Nc1cc(Nc2nc(C)cc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: PBKCWNJHEGIOCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 548.09, ALogP 5.38, HBA 8, HBD 2, PSA 87.55, QED 0.26
Compound (SMILES): COC(=O)c1ccc2nc(-c3c[nH]c(C)n3)c(NCCN3CCOCC3)n2c1
InChIKey: FHPGANTYWHSJEH-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase TRIM33 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPN9
Assay: Inhibition of recombinant TRIM33 PHD bromodomain (unknown origin) using biotinylated H3 peptide (H3K9me3K18ac) by AlphaScreen assay
Measurement: IC50 = 71360 nM (pChEMBL 4.150000095367432)
Descriptors: MW 384.44, ALogP 1.56, HBA 8, HBD 2, PSA 96.78, QED 0.62
Compound (SMILES): Cc1cc(N2CC(C(=O)O)CC2=O)cc(C)c1S(=O)(=O)Cl
InChIKey: ZGAMYSVQDGMDNG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 assessed as intrinsic dissociation constant by thermal shift assay
Measurement: Kd = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 331.78, ALogP 1.67, HBA 4, HBD 1, PSA 91.75, QED 0.85
Compound (SMILES): CC(C)(O)CCC[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: TYPZPLRSTJSGSD-ITUYXYPFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2B 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 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 388.64, ALogP 6.26, HBA 2, HBD 2, PSA 40.46, QED 0.56
Compound (SMILES): COC1=CC(=O)N(C(=O)/C=C/[C@H](CCc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C(C)C)N(C)C)[C@H]1Cc1c[nH]c2ccccc12.O=C(O)C(F)(F)F
InChIKey: OQPGPBMHWBMIBQ-PTOTYTCESA-N
Target: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibition of Plasmodium falciparum N-terminal His6-tagged falcipain-2 (35 residues) expressed in Escherichia coli M15 pREP4 using Z-Lue-Arg-AMC as substrate measured after 30 mins by spectrofluorometric method
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 783.03, ALogP 5.3, HBA 7, HBD 4, PSA 152.94, QED 0.11
Compound (SMILES): O=C(COc1ccc(Cl)cc1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: PEGBEECBBAZQRZ-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG tagged human recombinant ATX expressed in insect sf9 cells using FS-3 as substrate measured every 2 mins for 60 mins by FRET assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 375.81, ALogP 2.98, HBA 5, HBD 0, PSA 75.92, QED 0.59
Compound (SMILES): CCNC(=O)c1[nH]c2cc(Cl)ccc2c1/C=C/C(=O)NCc1ccccc1OC
InChIKey: BSEYETIDVDAGIM-ZHACJKMWSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: Inhibition of human recombinant N-terminal His6-tagged 15-LOX1 expressed in Escherichia coli BL21(DE3) using linoleic acid as substrate preincubated for 10 mins followed by substrate addition by UV absorption analysis
Measurement: IC50 = 5810 nM (pChEMBL 5.239999771118164)
Descriptors: MW 411.89, ALogP 3.91, HBA 3, HBD 3, PSA 83.22, QED 0.52
Compound (SMILES): Cc1ccc(CCNc2cc(=O)[nH]c(=O)[nH]2)cc1
InChIKey: YVEDOLINFOSTJV-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Displacement of [3H]PSB-1584 from recombinant human GPR84 expressed in CHO cell membranes co-expressing beta-arrestin2 measured after 6 hrs by scintillation counting method
Measurement: Ki = 1.25 nM (pChEMBL 8.899999618530273)
Descriptors: MW 245.28, ALogP 1.03, HBA 3, HBD 3, PSA 77.75, QED 0.75
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)NN(Cc2ccccc2)c2ccc(Br)cc2)CC1
InChIKey: UVHCYAYELJOQKF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 552.52, ALogP 4.89, HBA 5, HBD 2, PSA 60.08, QED 0.28
Compound (SMILES): O=C(Nc1cnn(C2CCNC2)c1)c1ccc(=O)n(Cc2ccc(Cl)c(Cl)c2)c1
InChIKey: MUFFNLSSBZMKEA-UHFFFAOYSA-N
Target: Fascin (SINGLE PROTEIN), Homo sapiens
UniProt: Q16658
Assay: Binding affinity to human fascin (1 to 493 residues) expressed in Escherichia coli BL21(DE3) pLysS by SPR assay
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 432.31, ALogP 3.19, HBA 6, HBD 2, PSA 80.95, QED 0.65
Compound (SMILES): COc1ccc(NC(=O)c2ccc(N3CCCCC3=O)cc2)c(C(=O)Nc2ccccc2OC)c1
InChIKey: OHICMTZVGVGNOH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa using S-2222 as substrate preincubated for 30 mins followed by substrate addition and measured for 20 mins
Measurement: IC50 = 3189 nM (pChEMBL 5.5)
Descriptors: MW 473.53, ALogP 4.73, HBA 5, HBD 2, PSA 96.97, QED 0.52
Compound (SMILES): Cc1cc(C)c([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(/C=C/C(C)(C)C(=O)NC(C)(C)CO)cc1F
InChIKey: JJAJPZXHNBSRFA-OULWWYDLSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 559.68, ALogP 2.47, HBA 7, HBD 6, PSA 139.48, QED 0.28
Compound (SMILES): CN(C)c1ccc(-c2cc3nccnc3c(NCCCCO)n2)cn1
InChIKey: GNMMAGUTRIXXSA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of N-terminal 6His-tagged full length human recombinant SYK expressed in baculovirus using Biotin-AAAEEIYGEI as substrate after 60 mins by TR-FRET assay
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 338.42, ALogP 2.34, HBA 7, HBD 2, PSA 87.06, QED 0.64
Compound (SMILES): COc1cccc(OCCc2ccc(C3=C(C(=O)N(C)CCc4ccccc4)C4CN(C(C)=O)CC(C3)N4)cc2)c1
InChIKey: FMVAGEUNJUSIKU-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum plasmepsin 2 using Dabcyl-ERNIef:LSFP-EDANS as substrate incubated for 40 mins by FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 553.7, ALogP 4.36, HBA 5, HBD 1, PSA 71.11, QED 0.4
Compound (SMILES): COc1ccccc1OCCNCC(CO)OC(c1ccccc1)c1ccccc1.O=C(O)C(=O)O
InChIKey: SPRLGQZCXCBSDY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H] prazosin from human cloned adrenoceptor alpha 1A expressed in CHO cell membrane incubated for 30 mins by liquid scintillation counting
Measurement: Ki = 83.18 nM (pChEMBL 7.079999923706055)
Descriptors: MW 407.51, ALogP 3.83, HBA 5, HBD 2, PSA 59.95, QED 0.45
Compound (SMILES): O=C(CCc1ccc(-c2cnc3[nH]ccc3c2)cc1)NCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: RUMUZHMWTQIHMP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 1.349 nM (pChEMBL 8.869999885559082)
Descriptors: MW 499.6, ALogP 3.81, HBA 5, HBD 3, PSA 116.84, QED 0.27
Compound (SMILES): Cc1c(NC(=O)[C@@H](c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)cccc1[C@@H](C)CC(=O)O
InChIKey: ZMPUWAPOGIXWRT-XDBZFTIUSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 491.03, ALogP 7.2, HBA 3, HBD 2, PSA 79.29, QED 0.35
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@@H]1[C@@H](O)[C@@H](O)[C@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)cc(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)O[C@H]1C
InChIKey: DCIOTUHMFDUTOQ-WNKAAWFNSA-N
Target: Sarcoplasmic/endoplasmic reticulum calcium ATPase 1 (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P04191
Assay: Inhibition of SERCA1 in rabbit skeletal muscle microsomes assessed as decrease in NADH absorbance by NADH-coupled enzyme assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 872.96, ALogP 4.68, HBA 17, HBD 9, PSA 275.5, QED 0.03
Compound (SMILES): CC(=O)N[C@H]1CC[C@H](Cn2c(-c3cc(C)c(O)c(C)c3)nc3ccccc32)CC1
InChIKey: IFJKXFYLNHQQDT-KESTWPANSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa Fluor 647 labelled ligand from recombinant human N-terminal His6-tagged BRD4 BD1 (1 to 477 residues)/BD2 Y390A mutant incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.52, ALogP 4.72, HBA 4, HBD 2, PSA 67.15, QED 0.68
Compound (SMILES): CC1=C(C(=O)Nc2ccccc2C)C(c2cc3ccccc3o2)C2=C(CCCC2=O)N1
InChIKey: HGIRXKVNWSMESF-UHFFFAOYSA-N
Target: Free fatty acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14843
Assay: Agonist activity at human FFA3 receptor stably expressed in Flp-In T-Rex HEK293 cells cotransfected with eYFP assessed as inhibition of forskolin-induced cAMP production measured after 1 hr by fluorescence plate reader assay
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.49, ALogP 5.35, HBA 4, HBD 2, PSA 71.34, QED 0.61
Compound (SMILES): [O-][S@+](Cc1cncs1)C(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: UNTYRKADMROVJO-HSZRJFAPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 382.34, ALogP 5.49, HBA 3, HBD 0, PSA 35.95, QED 0.55
Compound (SMILES): C[C@H]1CN(C#N)C[C@@H]1NC(=O)c1ccc(N2CCOCC2)c(Cl)c1
InChIKey: ZJANARNFUVQZLC-WFASDCNBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 348.83, ALogP 1.71, HBA 5, HBD 1, PSA 68.6, QED 0.84
Compound (SMILES): COc1cc(C(C)C)c(Cc2ccc(/C=C/C(C)(C)C(=O)NC(C)(C)C(=O)NCC(C)(C)N)cc2C)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: QJVWEELRAXACME-AODBJJFDSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHOK1 cells assessed as reduction in sodium-dependent glucose uptake after 30 mins in presence of [14C]-methyl-alpha -D-glucopyranoside by microbeta counting method
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 683.89, ALogP 3.02, HBA 9, HBD 7, PSA 183.6, QED 0.17
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCCCCC1CCN(CC(=O)N2c3ccccc3NC(=O)c3ccccc32)CC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SPUOFFASGFWXQK-BPTUYQQTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]-NMS from human muscarinic M1 receptor expressed in CHO-K9 cells after 3 hrs by microbeta2 scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 760.94, ALogP 1.43, HBA 8, HBD 10, PSA 263.75, QED 0.06
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: SGVSOCSOUHHZAS-VSZQRYKDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 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 = 9.32 nM (pChEMBL 8.029999732971191)
Descriptors: MW 1678.93
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2O[C@@H]2CCOC2)cc1
InChIKey: PKVCAQKGXZUIDA-CWFIWJMMSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 534.98, ALogP 5.99, HBA 7, HBD 2, PSA 94.6, QED 0.27
Compound (SMILES): CCc1ccccc1-c1c(Cl)cc(CNCCc2nc3ccccc3[nH]2)cc1Cl
InChIKey: NIYHCLSRFWAFPP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of CK2alpha (unknown origin) incubated for 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 424.38, ALogP 6.43, HBA 2, HBD 2, PSA 40.71, QED 0.34
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(=O)Nc2ccc(-c3ccc(C(O)(C(F)(F)F)C(F)(F)F)cc3F)cc2)cc1
InChIKey: AUIAOCHKUNGZHV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgamma LBD (unknown origin) expressed in 293T cells measured after 24 hrs by dual-luciferase reporter gene assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 563.49, ALogP 5.78, HBA 4, HBD 2, PSA 83.47, QED 0.36
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](Cc1ccc(OCc3ccc(C#N)cc3)cc1)C(=O)NS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PMPMNHUHHQSFCC-QNGWXLTQSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-tagged Bid-BH3 peptide binding to Bcl2 (unknown origin) by fluorescence polarization assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 854.72, ALogP 7.09, HBA 11, HBD 2, PSA 199.73, QED 0.08
Compound (SMILES): COc1ccccc1Cc1c(N)nc(-c2ccccn2)nc1N
InChIKey: ZKKTWNOSLOWPGS-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 307.36, ALogP 2.3, HBA 6, HBD 2, PSA 99.94, QED 0.77
Compound (SMILES): CN1CCC(c2ccc3c(c2)oc(=O)n3C(=O)NCCOCc2ccccc2)CC1
InChIKey: FABAOZGFJUSGCJ-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase expressed in HEK293 cells using Rbm14-12 as substrate preincubated for 10 mins followed by substrate addition and measured after 3 hrs by fluorescence assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 409.49, ALogP 3.18, HBA 6, HBD 1, PSA 76.71, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1
InChIKey: QWSVCMSXOCCNSN-QMCAAQAGSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 430.46, ALogP 0.63, HBA 7, HBD 5, PSA 137.35, QED 0.45
Compound (SMILES): OC(c1ccccc1)c1cn(Cc2ccc(F)cc2)c2ccc(Cl)cc12
InChIKey: AVKNIBNCWWDXAR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) (catalytic domain 157 to 852 residues) expressed in Escherichia coli BL21 using H3K4me1 as substrate incubated for 1 hr by horse-radish peroxidase/amplex red-based fluorescence method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.83, ALogP 5.56, HBA 2, HBD 1, PSA 25.16, QED 0.5
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1cc(OC)c(O)c(OC)c1
InChIKey: UPVAGVATJRPKRD-XDKISQLDSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB using pNPP as substrate preincubated for 15 mins followed by substrate addition and measured after 2 to 6 mins
Measurement: IC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 813.77, ALogP 1.53, HBA 21, HBD 1, PSA 254.25, QED 0.19
Compound (SMILES): C[C@H](NC(=O)CCCCCNC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(=O)c5ccccc5C(=O)O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2)C(=O)O
InChIKey: JCQBHDCTRMCUMC-YFQSTRDOSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 peptide as substrate by FRET assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 789.07, ALogP 8.98, HBA 6, HBD 4, PSA 159.1, QED 0.09
Compound (SMILES): C[C@](O)(Cn1ccc2c(-c3ccccc3)cccc21)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1
InChIKey: XXKGRTRHKBWMNU-VWLOTQADSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at human androgen receptor expressed in HEK293 cells assessed as inhibition of R1881-induced receptor transactivation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.46, ALogP 5.59, HBA 4, HBD 2, PSA 78.05, QED 0.41
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](CO)NC(=O)C2(c3cccc(Cl)c3)CC2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)[C@@H](C)O)cc1
InChIKey: OLOZZUZZOOYZHS-VUVCYMEASA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 707.05, ALogP 1.46, HBA 8, HBD 6, PSA 183.16, QED 0.12
Compound (SMILES): O=C(NNc1cc(N2CCOCC2)nc(N2CCOCC2)n1)c1ccccc1O
InChIKey: JCRFJRLYCSSNON-UHFFFAOYSA-N
Target: Hepcidin (SINGLE PROTEIN), Homo sapiens
UniProt: P81172
Assay: Inhibition of human hepcidin-stimulated recombinant C-terminal Halo-tagged human FPN internalization in MDCK cells incubated for 15 to 20 mins by Halo-tagged TMR based fluorescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 400.44, ALogP 0.61, HBA 9, HBD 3, PSA 112.08, QED 0.62
Compound (SMILES): O=C(O)c1cccc(S(=O)(=O)Nc2cc(C(F)(F)F)ccc2N2CCCCC2)c1
InChIKey: TZCSQVCSJPQJGT-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Activation of recombinant human C-terminal His6-tagged ERAP1 expressed in baculovirus infected BTA-TN-5B1-4 insect cells using L-AMC as substrate measured after 1 hr by fluorescence assay
Measurement: AC50 = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 428.43, ALogP 4.19, HBA 4, HBD 2, PSA 86.71, QED 0.75
Compound (SMILES): N#CN1CC[C@@H](NC(=O)c2cc(-c3ccccn3)no2)C1
InChIKey: SDSHASIAJMQRNK-SNVBAGLBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 283.29, ALogP 1.02, HBA 6, HBD 1, PSA 95.05, QED 0.84
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2cnccn2)C1=O
InChIKey: PFSGEFYLEHABKV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 366.47, ALogP 2.31, HBA 5, HBD 0, PSA 58.56, QED 0.83
Compound (SMILES): Cn1ncc(Br)c1-c1oc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)cc1Br
InChIKey: QDSUDHMTNKWLSZ-XJKSGUPXSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 29.8 nM (pChEMBL 7.53000020980835)
Descriptors: MW 542.66, ALogP 4.73, HBA 5, HBD 2, PSA 72.09, QED 0.5
Compound (SMILES): Cc1cc(-c2cccc(Cl)c2Cl)n2nc(N)nc2c1
InChIKey: LBTUURBCHNZWSR-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human recombinant human His-tagged MTH1 expressed in Escherichia coli BL21 (DE3) using 8-oxo-dGTP as substrate incubated for 15 mins followed by substrate addition and measured after 3 hrs by PPiLight Inorganic Pyrophosphate assay kit method
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 293.16, ALogP 3.59, HBA 4, HBD 1, PSA 56.21, QED 0.75
Compound (SMILES): C/C(=N\NC(N)=S)c1ccco1
InChIKey: QCMMURWGNVGNAK-WEVVVXLNSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity using L-dopa as substrate
Measurement: IC50 = 824 nM (pChEMBL 6.079999923706055)
Descriptors: MW 183.24, ALogP 0.84, HBA 3, HBD 2, PSA 63.55, QED 0.4
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](Cc1coc2ccccc12)B(O)O
InChIKey: RHFFZKGRUWBIGC-RNCFNFMXSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of bacterial N-terminal His-tagged TEV protease site linked TEM-1 (24 to 286 amino acids) expressed in Escherichia coli Transetta (DE3) preincubated for 10 mins followed by FC5 fluorescent substrate addition by fluorescence assay
Measurement: Ki = 10770 nM (pChEMBL 4.96999979019165)
Descriptors: MW 307.18
Compound (SMILES): C=CC(=O)N1CC(OCc2ccc([C@H](C)Nc3ncc4c(n3)N(CC(C)C)C(=O)OC4)cc2)C1
InChIKey: CXBUALZPMGDWCK-KRWDZBQOSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132C mutant (unknown origin) expressed in Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 465.55, ALogP 3.68, HBA 7, HBD 1, PSA 96.89, QED 0.56
Compound (SMILES): O=C(NCCCN1CCN(c2ccc(Br)cc2)CC1)NN(Cc1ccc(F)cc1)c1ccccc1
InChIKey: SEINGJRWPXTFAX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H] Spiperone from human D2L receptor expressed in CHO cells by competitive radioligand binding assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 540.48, ALogP 5.02, HBA 4, HBD 2, PSA 50.85, QED 0.3
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1cc-2ccn1.O=C(O)C(F)(F)F
InChIKey: WKNDZZIEMLYFSY-CGIXLJNTSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 601.07, ALogP 5.19, HBA 9, HBD 3, PSA 153.02, QED 0.26
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(N3CCN(c4ncccn4)CC3)cc1)C2=O
InChIKey: ZFNHGEZMVBWGNY-HKWRFOASSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 427.46, ALogP 2.52, HBA 7, HBD 1, PSA 101.65, QED 0.64
Compound (SMILES): CCn1nc2c(c1Nc1nc(-c3ccc(-n4cnc(C)c4)cc3)cs1)CCCC2
InChIKey: MEGHUWXAMGXDRB-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma-secretase in human SH-SY5Y cells expressing human APP751 assessed as reduction in amyloid beta 42 production after 24 hrs by sandwich ELISA
Measurement: EC50 = 347 nM (pChEMBL 6.460000038146973)
Descriptors: MW 404.54, ALogP 5.14, HBA 7, HBD 1, PSA 60.56, QED 0.5
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)c1ccccc1N)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1c[nH]c2ccc([N+](=O)[O-])cc12)C(N)=O
InChIKey: MQQDPSUPLXJFOS-YTAGXALCSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of Dengue virus serotype 1 NS2B-NS3 protease preincubated for 20 mins followed by Abz-RRRRSAG-nY-NH2 addition and measured for 60 mins by fluorescence method
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1345.57
Compound (SMILES): Cc1nc(Cn2cnc3cc(C)c(C)cc32)cs1
InChIKey: BWDTXEGUHZVMNR-UHFFFAOYSA-N
Target: Gastrotropin (SINGLE PROTEIN), Homo sapiens
UniProt: P51161
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP6 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd = 400000 nM (pChEMBL 3.4000000953674316)
Descriptors: MW 257.36, ALogP 3.47, HBA 4, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): CCc1c(C(=O)Nc2ccc3ccccc3n2)sc2c(-c3ccncc3)cccc12
InChIKey: KCIGPPBFZFFUJR-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human MOLT4 cell-derived PDE10A using [3H]cAMP as substrate measured after 2 hrs in presence of rolipram/milrinone by topcount method
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 409.51, ALogP 6.33, HBA 4, HBD 1, PSA 54.88, QED 0.38
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(OCCSC(=S)N4CCN(C)CC4)cc3)ncc2F)c1
InChIKey: XWPVCUNSIFCTKU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full length BTK expressed in baculovirus in Sf9 insect cells using Poly (4:1 Glu, Tyr) as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 35.6 nM (pChEMBL 7.449999809265137)
Descriptors: MW 567.72, ALogP 4.87, HBA 9, HBD 3, PSA 94.65, QED 0.18
Compound (SMILES): Clc1ccc(-c2nc3occn3c2/C=N/OCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: TZFZWSAJLAHLPR-AUEPDCJTSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR transfected in human HepG2 cells cotransfected with CYP2B6 incubated for 23 hrs by luciferase reported gene assay
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 420.68, ALogP 6.11, HBA 5, HBD 0, PSA 52.03, QED 0.29
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: AOAHAJKABYDLOF-WQMHDHFASA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 2946.62
Compound (SMILES): COC(=O)N1CCN([C@H]2CC[C@H](Nc3nc(Nc4cnn(C)c4)nc4ccc(C#N)cc34)CC2)CC1
InChIKey: DCSHSAZUNMHCER-KESTWPANSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin) by cell based assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 489.58, ALogP 3.09, HBA 10, HBD 2, PSA 124.23, QED 0.56
Compound (SMILES): NC(=O)COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(N)n2)cc1
InChIKey: BWSCSSSMXYJTQJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 376.38, ALogP 0.99, HBA 8, HBD 2, PSA 130.53, QED 0.53
Compound (SMILES): CC(C)c1ccccc1-c1ncc2c(c1Cc1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: XLMXYGIHINKFHF-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 477.99, ALogP 4.51, HBA 6, HBD 1, PSA 77.12, QED 0.42
Compound (SMILES): COc1ccccc1CCn1cnc2sc3c(c2c1=O)CCN(C(=O)N(C)C)C3
InChIKey: INGYNNDDJIOBJA-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 412.52, ALogP 2.75, HBA 6, HBD 0, PSA 67.67, QED 0.66
Compound (SMILES): CS(=O)(=O)CCCCS(=O)(=O)c1ccc(CN)s1
InChIKey: ZVXOQENNSYIFDB-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 311.45, ALogP 0.81, HBA 6, HBD 1, PSA 94.3, QED 0.75
Compound (SMILES): Cn1ncc(NC(=O)c2nc(-c3c(F)cccc3F)sc2N)c1N1CCC(N)CC(F)C1
InChIKey: VHHMNEWIYJHDIY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant human PIM1 using FAM-pimtide as substrate after 90 mins by Z-LYTE assay
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 465.51, ALogP 2.92, HBA 8, HBD 3, PSA 115.09, QED 0.55
Compound (SMILES): CN(C)CCN1CCN(CCNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)S1(=O)=O
InChIKey: UOARXWGUGPMRED-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 expressed in Escherichia coli BL21 cells using L-tryptophan as substrate incubated for 30 mins by methylene blue dye based microplate reader analysis
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 535.4, ALogP 1.05, HBA 9, HBD 3, PSA 139.43, QED 0.19
Compound (SMILES): O=C(Nc1ccc(CCc2nc3ccccc3s2)cc1)Nc1ccc(Cl)c(Cl)c1
InChIKey: LCTKQCYSOXLUOY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human neutrophils preincubated for 10 mins followed by Ca2+ ionophore A23187 addition and measured after 10 mins by RP-HPLC analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.37, ALogP 7.03, HBA 3, HBD 2, PSA 54.02, QED 0.35
Compound (SMILES): O=C(c1n[nH]c2ccc(F)cc12)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIKey: DIPAMKKAFOKVAX-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Competitive displacement of 3[H]retinol from biotinylated RBP4 (unknown origin) by surface plasmon resonance analysis
Measurement: IC50 = 4.71 nM (pChEMBL 8.329999923706055)
Descriptors: MW 391.37, ALogP 4.74, HBA 2, HBD 1, PSA 48.99, QED 0.64
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1N1Cc2ccccc2C1=O
InChIKey: NLIZFULWUPPIGS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of His-tagged full length human recombinant BTK expressed in baculovirus using fluoresceinated peptide substrate after 60 mins by fluorescent electrophoretic separation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 489.58, ALogP 5.78, HBA 3, HBD 3, PSA 99.42, QED 0.3
Compound (SMILES): COC(C)(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H](OC(=O)c3cccc(O)c3)CCC[C@]12C
InChIKey: GPWBHUKITJGLTD-WTVVEIOFSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P48281
Assay: Activation of VDR in mouse ASZ001 cells assessed as change in Cyp24A1 mRNA expression after 48 hrs by q-PCR analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.6, ALogP 6.37, HBA 4, HBD 1, PSA 55.76, QED 0.5
Compound (SMILES): Cc1cc(C)cc(-c2cc(S(C)(=O)=O)cc(S(=O)(=O)c3ccc(CN)s3)c2)c1
InChIKey: WSFRNUURSLQDAL-UHFFFAOYSA-N
Target: Protein-lysine 6-oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P28300
Assay: LOX Enzyme Activity Assay: The following reagents were prepared:Reagents500 mM CHES, pH 9 (with NaOH), filtered (MW=207.29)20.7 g in 200 ml in dH2O10% Pluronic F-127 (store at 4° C.)1 g in 10 ml in dH2O10 % BSA (store at 4° C.)−2.5 g in 25 ml dH2O1 M MgCl2.6H2O (MW=203)5.1 g in 25 ml dH2O5 M Urea (MW=60.06)60 g in 200 ml dH2O5 M NaCl (MW=58.44)14.6 g in 50 ml dH2O8.5 M Cadaverine Dihydrochloride (MW=175.10): Sigma, Cat No: C85611.49 g in 1 ml dH2O10 mM Na3VO4, pH 10 (with HCl), boil to activate (MW=183.91): Sigma, Cat No: S65080.1839 g in 10 ml dH2O20 mM Amplex Red (MW=257.25): Invitrogen, Cat No: A12222.5 mg in 1 ml DMSO (aliquot into 40 μl and store at −20° C.)1000 U/ml HRP in dH2O (store at 4° C.): Sigma, Cat No: P2088H2O2 (store at 4° C.): Sigma, Cat No: H1009DMSOLOX Assay Buffer: Volume (μl) Reagent 1 × plate Final Concn 500 mM CHES, pH 9 5000 100 mM 10% Pluronic F-127 125 0.05% 10% BSA 1250 0.5% 1M MgCl2 25  1 mM 5M Urea 5000 1M 5M NaCl 500 100 mM dH2O 13100 — Total Volume 25 000 —Inhibitors (Test Compounds):10 mM stock diluted to 10, 3, 1, 0.3, 0.1, 0.03, 0.01, 0.003, 0.001, and 0.0003 mM in drug plate, resulting in a concentration of 100, 30, 10, 3, 1, 0.3, 0.1, 0.03, 0.01, and 0.003 uM in the assay.LOX enzyme:LOX enzyme was obtained from pig skin by the method of Shackleton et al 1990.Assay Plates:Black, flat bottom 96 well platesProcedure:1. Dilute LOX enzyme in Assay Buffer (˜4 ml for one plate, 8 ml for two plates) (dilution dependent on batch activity)2. Add 0.5 μl test compound serial dilutions, in duplicate3. Add 0.5 μl serial dilutions of positive control, BAPN, down column 11 (no duplication)4. Add following controls: 0.5 μl DMSO (100% activity control)5. Cover plate and incubate for 20 min at room temperature on a plate shaker6. Prepare Start Mix: Volume Reagent 1 × plate 2 × plate Final Concn Assay Buffer 2 ml 3 ml — 8.5M Cadaverine 23 μl 34.5 μl 97.8 mM 20 mM Amplex Red 10 μl 15 μl 100 μM 1000 U/ml HRP 10 μl 15 μl 5 U/ml7. Add 10 μl Start Mix to No HRP control wells8. Add HRP to the Start Mix. Add 10 ul to all wells EXCEPT No HRP control wells9. Incubate for 45 min at room temp on a plate shaker, protected from light10. Measure fluorescence using a plate reader: Excitation wavelength: 545 nm Emission wavelength: 585 nm HRP Counter Assay Protocol1. Dilute 5 μl H2O2 in 640 μl dH2O. Add 1 μl diluted H2O2 to 10 ml Assay Buffer. Vortex2. Add 40 μl H2O2+Assay Buffer into every well on the counter assay plate EXCEPT no H2O2 control wells (add 40 μl Assay Buffer only)3. Add 0.5 μl test compound serial dilutions, in duplicate4. Add 0.5 μl serial dilutions of positive control, Na3VO4, down column 11 (no duplication)5. Add following controls: 0.5 μl DMSO (100% activity control) 1 μl diluted H2O2 (blow out control)6. Incubate for 20 min at room temp on a plate shaker.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.59, ALogP 3.73, HBA 6, HBD 1, PSA 94.3, QED 0.66
Compound (SMILES): COc1ccc(N2CN=c3s/c(=C/c4ccc(Cl)cc4Cl)c(=O)n3C2)cc1
InChIKey: NKDDHVFVZIMYLI-CAOOACKPSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of recombinant HCV genotype 1a NS5B polymerase coincubated with HCV international ribosome entry site template sequence containing nucleotide residues 21-371 of HCV 5'-untranslated Escherichia coli DNA polymerase I region incubated for 3 hrs by scintillation/luminescence counter method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.32, ALogP 3.11, HBA 6, HBD 0, PSA 46.83, QED 0.65
Compound (SMILES): Oc1cc(-c2ncc(-c3ccc(OCc4ccccc4)cc3)o2)cc(Br)c1O
InChIKey: AXOYIZWIYCLVSF-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-fused PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli using pNPP as substrate measured after 30 mins by spectrophotometric method
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 438.28, ALogP 5.76, HBA 5, HBD 2, PSA 75.72, QED 0.39
Compound (SMILES): Cc1n[nH]c2c1C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
InChIKey: AFFXGZIGXWOFIG-YPVJZLTNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human mu-opioid receptor expressed in CHOK1 cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 379.46, ALogP 2.12, HBA 5, HBD 3, PSA 81.61, QED 0.74
Compound (SMILES): CCN(CC)Cc1ccc(CNC(=O)c2csc3nc[nH]c(=O)c23)cc1
InChIKey: SNPTXDKRQKLKGA-UHFFFAOYSA-N
Target: tRNA (guanine-N(1)-)-methyltransferase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM14847 / LMG 12228 / 1C / PRS 101 / PAO1)
UniProt: Q9HXQ1
Assay: Inhibition of Pseudomonas aeruginosa tRNA (guanine(37)-N1)-methyltransferase (Leu5 to Asp25 residues) expressed in Escherichia coli BL21 (DE3) Rosetta T1R cells assessed as reduction in S-adenosyl-L-homocysteine production preincubated for 15 mins followed by 1.5 uM of tRNALeu(CAG) substrate and SAM addition and measured after 45 mins by MTase-Glo assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 370.48, ALogP 2.76, HBA 5, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): Cl.NOC(c1ccccc1)c1ccc(O)cc1
InChIKey: WYMATKYBBDYTOR-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 = 2890 nM (pChEMBL 5.539999961853027)
Descriptors: MW 215.25, ALogP 2.37, HBA 3, HBD 2, PSA 55.48, QED 0.77
Compound (SMILES): N#CN1CC[C@@H](NC(=O)N2CC(c3ccnc(-c4ccc(Cl)cc4)n3)C2)C1
InChIKey: OPAARFSKBDJNTB-MRXNPFEDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 382.86, ALogP 2.46, HBA 5, HBD 1, PSA 85.15, QED 0.82
Compound (SMILES): COc1ccc(C2=NN(C(C)C)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCc1cnn(C)c1
InChIKey: HULDHLXFTKLQFB-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain using cAMP as substrate incubated for 20 mins by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 459.55, ALogP 2.63, HBA 6, HBD 1, PSA 88.82, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: COJKTPSRRURWGW-AAEUAGOBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of recombinant human N-terminal His-tagged POP (2 to 710 residues) expressed in SF21 cells using Z-Gly-Pro-AMC as substrate incubated for 5 to 10 mins followed by substrate addition and measured for 30 mins by fluorescence based assay
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 275.28, ALogP 1.72, HBA 3, HBD 1, PSA 73.2, QED 0.89
Compound (SMILES): C=CC(=O)N1CCN(c2nc(=O)n(-c3ccccc3C(C)C)c3nc(-c4c(O)cccc4F)c(Cl)cc23)CC1
InChIKey: UMMHCXMLOADCEX-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS in human MIAPaca2 cells assessed as decrease in EGF-stimulated ERK1/2 phosphorylation preincubated for 2 hrs followed by EGF stimulation
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 548.02, ALogP 4.9, HBA 7, HBD 1, PSA 91.56, QED 0.36
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC(=O)Nc3nncs3)c(O)c(F)c2Br)C1=O
InChIKey: HUWQDSAKAFMMIZ-BAQGIRSFSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 489.3, ALogP 2.83, HBA 9, HBD 2, PSA 121.72, QED 0.62
Compound (SMILES): O=C1NC(=O)C(c2c[nH]c3ccccc23)=C1c1cc(N2CCN(C(=O)CBr)CC2)ccc1C(F)(F)F
InChIKey: JMAHETSDZZVQPS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system in presence of 6 uM ATP by HTRF assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 561.36, ALogP 3.8, HBA 4, HBD 2, PSA 85.51, QED 0.38
Compound (SMILES): CCOC(=O)c1c(-c2cccs2)c(C)n2c1-c1cc(OC)c(OC)cc1CC2
InChIKey: WOUCVSDVOGFZPI-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14649
Assay: Inhibition of human TASK1 expressed in Xenopus oocytes by whole cell voltage clamp assay
Measurement: IC50 = 96700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 397.5, ALogP 4.94, HBA 6, HBD 0, PSA 49.69, QED 0.57
Compound (SMILES): Cc1csc2ccc(-c3cc(Nc4cnccc4C(=O)N[C@H]4CCN(C)C4)cc4nccnc34)cc12
InChIKey: GOUSCGHKFHAZCQ-IBGZPJMESA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant human His-tagged PFKFB3 expressed in Escherichia coli using fructose-6-phosphate as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 494.62, ALogP 5.39, HBA 7, HBD 2, PSA 83.04, QED 0.34
Compound (SMILES): CC(C)N(CCc1ccc(C(F)(F)F)cc1)Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1
InChIKey: MKABYLUIBIYEDD-OBGWFSINSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant NAMPT (unknown origin) using nicotinamide as substrate measured every 5 mins for 30 mins in presence of recombinant NMNAT1
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 537.67, ALogP 7.1, HBA 3, HBD 1, PSA 45.23, QED 0.18
Compound (SMILES): CNc1nc(Nc2cnc(C#N)c(OCCN(C)C)c2)ncc1-c1cnn(C)c1
InChIKey: ZOXXLHCKFZIMFY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of recombinant human N-terminal GST-tagged CHK1 (M1 to T476 residues) expressed in baculovirus infected insect cells using biotin-labelled STK substrate-1 as substrate incubated for 60 mins by HTRF assay
Measurement: IC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 393.46, ALogP 1.87, HBA 10, HBD 2, PSA 116.81, QED 0.59
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: PDKDFHUUMWFASM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from full length human cloned D2L receptor expressed in HEK293 cells incubated for 1 hr by radioligand displacement assay
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 462.02, ALogP 3.87, HBA 5, HBD 0, PSA 60.93, QED 0.56