lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(=O)Oc1ccc(/C=C/C(=O)O)cc1CC=C(C)C
InChIKey: MYLHYIBMEPENHL-JLHYYAGUSA-N
Target: Aldo-keto reductase family 1 member C3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42330
Assay: Inhibition of recombinant human AKR1C3 expressed in Escherichia coli BL21 (D3) using S-tetralol as substrate in presence of NADP+ by UV-spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 330.42, ALogP 4.78, HBA 3, HBD 1, PSA 63.6, QED 0.23
Compound (SMILES): Cl.Nc1ncnc2c1ccn2[C@@H]1O[C@H](CN2CC(F)(F)CC23CCNCC3)[C@@H](O)[C@H]1O
InChIKey: OOYJVUIGFXMRTL-SZTAYTFXSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) assessed as reduction in SAH formation using histone H2A and SAM incubated for 60 mins by high throughput mass spectrometry
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 424.45, ALogP 0.1, HBA 9, HBD 4, PSA 121.69, QED 0.55
Compound (SMILES): COc1ccc(-c2ncc(OC)c(NC(C)C)n2)nc1
InChIKey: ANFZFONBTIMIIH-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 274.32, ALogP 2.38, HBA 6, HBD 1, PSA 69.16, QED 0.9
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5ccccc5)nc4)c12)CCC3
InChIKey: RRBXOPVUFLRSQC-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 384.44, ALogP 3.07, HBA 6, HBD 2, PSA 98.72, QED 0.56
Compound (SMILES): COc1ccc(-n2c(-c3ccc(C#N)c(F)c3)nc(C(=O)N3CC[C@H](N)C3)c2C)cc1F
InChIKey: QQRGXMPVIUUEKS-INIZCTEOSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.45, ALogP 3.18, HBA 6, HBD 1, PSA 97.17, QED 0.68
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2Cc3ccc(cc3)NC(=O)CN3CCN(CC3)CC(=O)Nc3ccc(cc3)C[C@@H](NS(=O)(=O)NC3CCCCC3)C(=O)N2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: KMNGCOQBSMCHCQ-GXPAHXHVSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasmin using Mes-DSer(Bzl)-Phe-Arg-AMC as substrate by Dixon plot analysis
Measurement: Ki = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 800.99, ALogP 1.19, HBA 9, HBD 8, PSA 230.95, QED 0.12
Compound (SMILES): Cc1cc(C(=O)NNS(=O)(=O)c2ccccc2)cc(-c2ccco2)c1
InChIKey: SCVBDHFNRCHUFG-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 356.4, ALogP 2.88, HBA 4, HBD 2, PSA 88.41, QED 0.69
Compound (SMILES): CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)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: FLZOZCRFCFLUBL-OPHLYHHLSA-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 = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 804.01, ALogP 1.8, HBA 9, HBD 9, PSA 256.97, QED 0.05
Compound (SMILES): COc1ccc(-c2ccc3ncc(-c4nnco4)c(NCCCn4ccnc4)c3c2)cc1
InChIKey: FXLATWFKCKZBKI-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Poison activity at recombinant human TOP1 expressed in baculovirus infected Sf9 insect cells assessed as decrease in relaxed supercoiled pBS(SK+) DNA mobility measured after 30 mins by ethidium bromide staining based agarose gel electrophoresis
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 426.48, ALogP 4.66, HBA 8, HBD 1, PSA 90.89, QED 0.36
Compound (SMILES): CCCc1nc2c(C)cccc2n1Cc1ccc2c(c1)OCc1ncccc1/C2=C(\C)c1noc(=O)[nH]1
InChIKey: YXINNNPWFIUDMC-ITYLOYPMSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 2194 nM (pChEMBL 5.659999847412109)
Descriptors: MW 493.57, ALogP 5.29, HBA 7, HBD 1, PSA 98.83, QED 0.36
Compound (SMILES): CCCCCn1c(C(=O)NC23CC4CC(CC(C4)C2)C3)nc2ccccc21
InChIKey: IVAAVACQBMRZCM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2-receptor expressed in CHO-K1 cells coexpressing G-alpha16 by Fluo-4-AM dye based calcium mobilization assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 365.52, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.74
Compound (SMILES): C#CCOc1ccc(-c2cc(-c3ccc(OCC#C)c(OC)c3)nc(N)n2)cc1
InChIKey: DSAIHYLTNIZWHK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus infected BTI-TN-5B1-4 cells assessed as reduction in production of H202 using p-tyramine as substrate incubated for 30 mins followed by substrate addition by horse radish peroxidase/Amplex red reagent based fluorescence assay
Measurement: IC50 = 20030 nM (pChEMBL 4.699999809265137)
Descriptors: MW 385.42, ALogP 3.43, HBA 6, HBD 1, PSA 79.49, QED 0.63
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)CCC3)ccc1NC(=O)Cc1cc(C(F)(F)F)on1
InChIKey: YFZMVUSKOZIKEP-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 472.43, ALogP 3.69, HBA 8, HBD 2, PSA 121.09, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)NCCCC(=O)N[C@H](C(=O)O)C(C)C)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
InChIKey: BZNNSUZUURRFLL-FRTLOXRUSA-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 682.99, ALogP 7.84, HBA 5, HBD 3, PSA 121.8, QED 0.13
Compound (SMILES): CN(C)C1(c2cccs2)CCC2(CCN(CC3CCCC3)C2)CC1
InChIKey: GTWAXCUGFVQLLX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]-nociceptin/orphanin FQ from recombinant ORL1 receptor (unknown origin) expressed in CHO cell membranes measured after 1 hr by scintillation counter method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 346.58, ALogP 4.96, HBA 3, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccc(F)cc2)N=CC2C(=O)N(c3ccccc3)C(=O)C21
InChIKey: NRTOQQUFECNALA-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 444.4, ALogP 4.13, HBA 6, HBD 0, PSA 85.27, QED 0.47
Compound (SMILES): Oc1ccc(CN2CCCCCC2)c2cccnc12
InChIKey: XRTMJBANLXBOSA-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotin labelled NeC: SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRKVGG-K as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by alpha screen assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 256.35, ALogP 3.32, HBA 3, HBD 1, PSA 36.36, QED 0.9
Compound (SMILES): Brc1ccc(/C=C(/Cn2ccnn2)c2ccc(Br)cc2)cc1
InChIKey: QMYCFUVDQQINKF-PTNGSMBKSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of recombinant human CYP19A1 using DBF as substrate measured after 1 hr by fluorescence assay
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 419.12, ALogP 5.04, HBA 3, HBD 0, PSA 30.71, QED 0.56
Compound (SMILES): O=P(O)(O)Oc1cc(OP(=O)(O)O)c(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: GUCUMVMBLRKSOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Displacement of 2FAMInsP5 from recombinant human N-terminal His-tagged SHIP2 (419 to 832 residues) expressed in Escherichia coli Rosetta2 (DE3) cells by fluorescence polarization assay
Measurement: IC50 = 1010 nM (pChEMBL 6)
Descriptors: MW 462.03, ALogP -0.43, HBA 8, HBD 8, PSA 267.04, QED 0.23
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC[C@H]2C(=O)Nc2nc3cc(O)c(O)cc3s2)cc1
InChIKey: ISOFKVOXHQBGCK-AWEZNQCLSA-N
Target: Nonstructural protein 3 (SINGLE PROTEIN), Zika virus
UniProt: A0A024AXB9
Assay: Inhibition of N-terminal hexa-histidine tagged Zika virus NS2B/NS3 protease expressed in Escherichia coli BL21-Gold (DE3) using fluorogenic AMC-substituted peptide boc-GRR-7-amino-4-methylcoumarin measured every 30 secs for 10 mins by fluorometric assay
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 449.51, ALogP 2.51, HBA 8, HBD 3, PSA 129.06, QED 0.51
Compound (SMILES): Nc1nc(N/N=C/c2cccnc2Cl)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: CJUIJRFDRPPWHP-DBBDEIFASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 420.82, ALogP -0.49, HBA 12, HBD 5, PSA 176.82, QED 0.21
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCc3nc[nH]c3C2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: GTXTZXYNYFDAMM-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 10 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 5.129 nM (pChEMBL 8.289999961853027)
Descriptors: MW 286.38, ALogP 2.22, HBA 5, HBD 2, PSA 69.73, QED 0.91
Compound (SMILES): CC(C)(C)c1nc2cc(NS(C)(=O)=O)ccc2n1CC1CCC(F)(F)CC1
InChIKey: AQFUOGOTSXTUFN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor
Measurement: Ki = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 399.51, ALogP 4.53, HBA 4, HBD 1, PSA 63.99, QED 0.82
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)NCCCCNC(=N)N)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: HHXSLPKOTCDMNX-VGNPQVDOSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 940.11, ALogP -0.83, HBA 11, HBD 11, PSA 320.13, QED 0.06
Compound (SMILES): CC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)P(=O)(O)C[C@@H](CCc1ccccc1)C(=O)O
InChIKey: FDTJRQKLOALWEP-JBBQQGGESA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15085
Assay: Inhibition of human CPA1 using AAFP as substrate preincubated for 45 mins to 2 hrs measured at 30 sec intervals for 15 mins by UV/vis-spectrophotometry
Measurement: Ki = 0.1287 nM (pChEMBL 9.890000343322754)
Descriptors: MW 635.65, ALogP 1.66, HBA 8, HBD 6, PSA 200.59, QED 0.09
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1F)c1cccc(-c2cccs2)c1
InChIKey: RVOGHDDWFPQPEZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 376.43, ALogP 3.18, HBA 4, HBD 2, PSA 75.27, QED 0.67
Compound (SMILES): O=c1[nH]c(N2CCC3(CC2)CNc2cccc(F)c23)nc2c1CCCC2
InChIKey: ZHQHQOFGNSFGMK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 354.43, ALogP 2.75, HBA 4, HBD 2, PSA 61.02, QED 0.83
Compound (SMILES): NCC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIKey: UBIHINRVQFQDQN-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 273.21, ALogP 3.16, HBA 2, HBD 1, PSA 29.26, QED 0.92
Compound (SMILES): CC1(NC(=O)NC2CCN(c3ncnc4c3nc(-c3ccccc3Cl)n4-c3ccc(Cl)cc3)CC2)CCC(F)(F)CC1
InChIKey: NROATQKIGBLHOF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from human CB1 receptor expressed in HEK293 cell membranes
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 614.53, ALogP 7.03, HBA 6, HBD 2, PSA 87.97, QED 0.25
Compound (SMILES): c1cnc2c(NC[C@H]3CCCNC3)nc(N3CCNCC3)cc2n1
InChIKey: GQJPJIBGBABZGP-ZDUSSCGKSA-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 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 327.44, ALogP 0.85, HBA 7, HBD 3, PSA 78, QED 0.77
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)c6ccccc6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: BHIBUKVMWMNJDD-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 (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 677.92, ALogP 9.55, HBA 7, HBD 0, PSA 104.97, QED 0.08
Compound (SMILES): NC(=O)c1ccc(C(=O)O)c(NC(=O)c2ccc(Cc3c[nH]c4nc(N)[nH]c(=O)c34)cc2)c1
InChIKey: ZFQOKUXSWWJOFS-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Cryptosporidium hominis
UniProt: A0A0S4TER9
Assay: Inhibition of recombinant Cryptosporidium hominis TS-DHFR expresssed in Escherichia coli PA414 using dUMP and 5,10-methylenetetrahydrofolate as substrate by spectrometry
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 446.42, ALogP 1.47, HBA 6, HBD 6, PSA 197.05, QED 0.26
Compound (SMILES): C[C@H]1[C@H](C)CC[C@]2(C(=O)OCCNc3cccc(-c4nnn[nH]4)c3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]12
InChIKey: YYCORWUAJHMMEZ-DFQHHHAXSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells after 24 hrs in hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 643.92, ALogP 7.84, HBA 7, HBD 3, PSA 113.02, QED 0.17
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(CCCCN4C(=O)CC(c5c[nH]c6ccc(F)cc56)C4=O)CC3)c2c1
InChIKey: RLCMAMKDJBORHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human 5HT7 receptor expressed in HEK293 cells incubated for 1 hr by liquid scintillation counting method
Measurement: Ki = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.62, ALogP 5.3, HBA 4, HBD 2, PSA 81.43, QED 0.25
Compound (SMILES): CC[C@@H](C)C1=C2N=C3OC=CC=C[C@]3(OC)C(=O)N2[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: HFZOLZVOTSSKSM-LPXYKDPNSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Transactivation of recombinant GAL4-fused human LXRalpha LBD (163 to 447 residues) expressed in human L02 cells measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 407.47, ALogP 2.67, HBA 5, HBD 1, PSA 80.23, QED 0.81
Compound (SMILES): CN(C)CCOc1ccc2nc(SCc3ccccc3)n(Cc3cccs3)c(=O)c2c1
InChIKey: UHADVCJRXPJDCB-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of capsid protein in Hepatitis B virus infected in human HepG2.2.15 cells assessed as reduction in viral DNA level at 4 uM supplemented with fresh medium containing compound every 2 days and measured after 6 days by RT-PCR analysis
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 451.62, ALogP 4.74, HBA 7, HBD 0, PSA 47.36, QED 0.27
Compound (SMILES): Brc1cccc(Oc2nc(-c3ccccc3)nc3ccccc23)c1
InChIKey: PMZPNOLWZKACSL-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of GFP-fused human ABCG2 expressed in MDCK2 cells assessed as Hoechst 33342 accumulation preincubated for 30 mins followed by Hoechst 33342 addition by fluorescence assay
Measurement: IC50 = 3860 nM (pChEMBL 5.409999847412109)
Descriptors: MW 377.24, ALogP 5.85, HBA 3, HBD 0, PSA 35.01, QED 0.45
Compound (SMILES): C[C@H](C[C@H](O)[C@@H](O)C(C)(C)O)[C@@]1(O)CC[C@@]2(C)C1=CC(=O)[C@H]1[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3CC[C@@]12C
InChIKey: WSJIFVGTEOWNDG-GAGXMAOZSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of FXR (unknown origin) transfected in HepG2 cells co-expressing pBSEP/pGL4.74 incubated for 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 50250 nM (pChEMBL 4.300000190734863)
Descriptors: MW 504.71, ALogP 3.97, HBA 6, HBD 4, PSA 115.06, QED 0.45
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(S(=O)(=O)C(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: IFSUFKIWOFTARK-HKBQPEDESA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at human FXR expressed in Huh7 cells assessed as inhibition of CDCA-induced FXR response element driven luciferase activity after 24 hrs
Measurement: IC50 = 59.8 nM (pChEMBL 7.21999979019165)
Descriptors: MW 629.78, ALogP 6.02, HBA 7, HBD 0, PSA 105.05, QED 0.21
Compound (SMILES): CN(C)CCC(=O)N[C@@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](NC(=O)CCN(C)C)c5ccccc5)s4)cc3)cc2)s1)c1ccccc1
InChIKey: UDDVYJHUCQCQLZ-YNGQCAQYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7 replicon cells assessed as reduction in subgenomic viral RNA replication treated for 2 days followed by compound washout and subsequent compound dosing measured after 1 day by SEAP reporter gene assay
Measurement: EC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 923.22, ALogP 8.55, HBA 10, HBD 2, PSA 131.08, QED 0.09
Compound (SMILES): Cc1cccc(C(=O)CN2C(=O)NC(C)(c3ccc(S(N)(=O)=O)cc3)C2=O)c1
InChIKey: GPQREXWEGIARKV-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 401.44, ALogP 1.29, HBA 5, HBD 2, PSA 126.64, QED 0.58
Compound (SMILES): CC(C)Nc1sc(C(=O)c2cc(Br)cs2)c(N)c1C#N
InChIKey: JDMHMVFOWKVGFS-UHFFFAOYSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of recombinant human MELK expressed in Escherichia coli using ZIPtide as substrate measured after 0.5 hrs by ADP-Glo assay
Measurement: IC50 = 599 nM (pChEMBL 6.21999979019165)
Descriptors: MW 370.3, ALogP 4.08, HBA 6, HBD 2, PSA 78.91, QED 0.8
Compound (SMILES): Cc1ccc(-n2cc(COc3ccc(/C=C4\SC(=S)NC4=O)cc3)nn2)cc1
InChIKey: TUALLEZRBWTMMQ-ZDLGFXPLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 408.51, ALogP 3.64, HBA 7, HBD 1, PSA 69.04, QED 0.51
Compound (SMILES): O=C(NCCCCc1ccccc1)n1c(=O)oc2cc(C3CCCCC3)ccc21
InChIKey: YGIMFFHHFLJGHO-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 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 392.5, ALogP 5.22, HBA 4, HBD 1, PSA 64.24, QED 0.58
Compound (SMILES): CS(=O)(=O)c1ccc(S(=O)(=O)c2cnc(CN)s2)c(-c2ccccc2)c1.Cl.Cl
InChIKey: IRCMFCFYNFMAIU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of LOXL2 (unknown origin) using H2O2 substrate incubated for 1 hr by luminescence based assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 408.53, ALogP 2.51, HBA 7, HBD 1, PSA 107.19, QED 0.69
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2Oc2cc(C)cc(C)c2)C1
InChIKey: PBGWNWJVROJMNN-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 1990 nM (pChEMBL 5.699999809265137)
Descriptors: MW 340.47, ALogP 3.03, HBA 4, HBD 2, PSA 44.73, QED 0.85
Compound (SMILES): CC12CC3CC1(C)CC3(CNC(=O)Nc1ccc(F)c(F)c1F)C2
InChIKey: ALBGJFOYVAXDGV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human liver soluble epoxide hydrolase expressed in baculovirus infected Sf21 cells using NEPC as substrate by fluorescence based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 338.37, ALogP 4.44, HBA 1, HBD 2, PSA 41.13, QED 0.79
Compound (SMILES): CCCc1cc2nc(N3CCCN(C)CC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: XHNPKMDSCAGNNN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 426.61, ALogP 3.24, HBA 7, HBD 1, PSA 56.76, QED 0.76
Compound (SMILES): N#Cc1c(/N=C/c2ccco2)c(C(=O)Nc2ccc(Br)cc2)n2c1CCC2
InChIKey: MSFIFMOBKMAINX-FSJBWODESA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 using arachidonic acid as substrate incubated for 2 mins by ELISA method
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 423.27, ALogP 4.66, HBA 5, HBD 1, PSA 83.32, QED 0.62
Compound (SMILES): COC(=O)c1cccc(COc2c(-c3ccc(OCCOCCOCCn4cc(COCCOc5ccc6c(=O)cc(-c7ccccc7)oc6c5)nn4)cc3)oc3ccccc3c2=O)c1
InChIKey: LNLKQRCTDACVMB-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) transfected in HEK293/R2 cells assessed as reversal of topotecan resistance after 5 days by MTS/PMS assay
Measurement: EC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 879.92, ALogP 7.9, HBA 15, HBD 0, PSA 172.81, QED 0.05
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(N/N=C/c3cccnc3)c2c1
InChIKey: CNNGEGIXLUSBFG-BUVRLJJBSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli using DCPIP as substrate by spectrophotometry
Measurement: IC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 354.41, ALogP 4.75, HBA 5, HBD 1, PSA 59.4, QED 0.41
Compound (SMILES): O=C(NCc1ccc(F)cc1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIKey: UIINIJSKKDIMRX-WUBHUQEYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 501.56, ALogP 2.93, HBA 4, HBD 2, PSA 95.58, QED 0.42
Compound (SMILES): NCc1cc(Oc2cccc3c2ccn3CC(=O)N2CCCCC2)ncn1
InChIKey: VDXDZASWIGVHLI-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 365.44, ALogP 2.69, HBA 6, HBD 1, PSA 86.27, QED 0.75
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(C(=O)NC4CCCC4)cc3C)nc2N1C1CCCC1
InChIKey: OCYISXRMEJNANP-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human His-tagged PLK1 expressed in baculovirus expression system using ser/thr 16 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 476.63, ALogP 4.71, HBA 6, HBD 2, PSA 90.46, QED 0.63
Compound (SMILES): Cc1nc(N)c2nc(-c3ccccc3)sc2n1
InChIKey: ZJNIOCHSLZRXEL-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cells after 3 hrs by scintillation counting method
Measurement: Ki = 2656 nM (pChEMBL 5.579999923706055)
Descriptors: MW 242.31, ALogP 2.64, HBA 5, HBD 1, PSA 64.69, QED 0.71
Compound (SMILES): C/C(=C1/c2ccc(Cn3c(C4CC4)nc4c(Cl)ccnc43)cc2COc2cc(F)ccc21)c1noc(=O)[nH]1
InChIKey: KRIVHCKOIYXTAP-OEAKJJBVSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Transactivation of chimeric GAL4-fused human PPARgamma transfected in HEK293EBNA cells measured at 24 hrs after drug treatment by steady-Glo luciferase assay reagent based luminescence assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 529.96, ALogP 5.7, HBA 7, HBD 1, PSA 98.83, QED 0.32
Compound (SMILES): COc1ccc(OC)c2c(O)c(C(=O)/C=C/c3ccccc3)cc(OC)c12
InChIKey: PLXQKSWQNHYCNZ-MDZDMXLPSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 364.4, ALogP 4.47, HBA 5, HBD 1, PSA 64.99, QED 0.52
Compound (SMILES): NCCCNCCCCNCCCNC(=O)[C@H](CC1CCCCC1)NC(=O)c1ccccc1
InChIKey: NBNDFLJNAYAZMD-DEOSSOPVSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at alpha3beta4 nAChR (unknown origin) expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced channel activation at -100 mV holding potential treated for 1 min by two electrode voltage-clamp assay
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 459.68, ALogP 2.57, HBA 5, HBD 5, PSA 108.28, QED 0.23
Compound (SMILES): COc1cc(OC)cc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)c1
InChIKey: UVZBTYVOYQACON-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.45, ALogP 5.49, HBA 4, HBD 1, PSA 47.14, QED 0.51
Compound (SMILES): COc1ccccc1CC(=O)Nc1ccc(-n2c3c(c4ncnc(N)c42)CCC3)cc1
InChIKey: GRIQKAFBKMGNTL-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 413.48, ALogP 3.68, HBA 6, HBD 2, PSA 95.06, QED 0.52
Compound (SMILES): COc1ccc(-c2cnc3c(C#CC(C)C)snc3c2)cc1OC
InChIKey: CDCXDNNYMHWNKB-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Binding affinity to wild type DNA-tagged human GAK (G13 to Y338 residues) expressed in bacterial expression system by quantitative PCR based KINOMEscan assay
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 338.43, ALogP 4.38, HBA 5, HBD 0, PSA 44.24, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: JWBLHKMGIJZSJA-NAZMRWDCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 24225 nM (pChEMBL 4.619999885559082)
Descriptors: MW 1559.77
Compound (SMILES): Cc1cccc(S(=O)(=O)Nc2ccc(-c3nc4ccccc4o3)cc2)c1
InChIKey: UTMKCESTFUNMBI-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 364.43, ALogP 4.6, HBA 4, HBD 1, PSA 72.2, QED 0.57
Compound (SMILES): C#CCOc1cnc(C(=O)Nc2cc(F)c(F)c([C@@]3(CF)N=C(N)S[C@H]4C[C@H]43)c2)cn1
InChIKey: YFUDKRKSUBTLCT-SZELWCTASA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) assessed as reduction in amyloidbeta 40 level after 24 hrs by cell-based sandwich ELISA
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 447.44, ALogP 2.63, HBA 7, HBD 2, PSA 102.49, QED 0.66
Compound (SMILES): C#CCOc1ccc(/C=C2\SC(=O)NC2=O)cc1
InChIKey: PZFWQYDCHAHYKD-FLIBITNWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 259.29, ALogP 2.02, HBA 4, HBD 1, PSA 55.4, QED 0.67
Compound (SMILES): COc1cc(-n2c3c(c4ncnc(N)c42)COC3)ccc1NC(=O)Cc1cnc2c(ccn2C)c1
InChIKey: YABMDZQKLJZUIG-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 469.51, ALogP 3.11, HBA 9, HBD 2, PSA 122.11, QED 0.41
Compound (SMILES): CC(C)c1c(-c2ccccc2)[nH]c2c(C#N)cnn2c1=O
InChIKey: DHXKRMSKXLDZGY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of human C-terminal FLAG-tagged KDM5A (1 to 1090 residues) expressed in baculovirus infected Sf9 insect cells using H3(1-21)K4(Me3)-GGK(Biotin)/2-OG as substrate measured after 1 hr by Alphalisa assay
Measurement: IC50 = 506 nM (pChEMBL 6.300000190734863)
Descriptors: MW 278.31, ALogP 2.68, HBA 4, HBD 1, PSA 73.95, QED 0.78
Compound (SMILES): CSCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC1=O
InChIKey: VFDCZYHXNVZUQO-VFZHCUGZSA-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 2886.52
Compound (SMILES): Cc1nc2cc(-c3ccccc3)nn2c(-c2cc(F)c3c(c2C)CCCO3)c1[C@H](OC(C)(C)C)C(=O)O
InChIKey: TZXRURYHFBZSGH-MHZLTWQESA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of human PXR transfected in human HepG2 cells co-transfected with CYP3A4-Luc plasmid incubated for overnight by luciferase reporter gene assay
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 503.57, ALogP 6.09, HBA 6, HBD 1, PSA 85.95, QED 0.35
Compound (SMILES): O=C1Cc2cc(-c3c(-c4ccc(F)cc4)nn4c(N5CCOCC5)nccc34)ccc2N1
InChIKey: YEBXPAZJAWFYJQ-UHFFFAOYSA-N
Target: GRIA1/CACNG2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y698
Assay: Negative allosteric modulation of recombinant human GluA1 flop isoform/TARPgamma2 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium flux at 100 uM by calcium 5/6 dye based FLIPR assay
Measurement: IC50 = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 429.46, ALogP 3.53, HBA 6, HBD 1, PSA 71.76, QED 0.54
Compound (SMILES): O=C(/C=C/c1ccccc1F)Nc1ccc(N2CCNC(=O)C2)c(Cl)c1
InChIKey: XCCVUFOPCOEDCC-VMPITWQZSA-N
Target: StAR-related lipid transfer protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14849
Assay: Inhibition of recombinant human His-tagged StAR-related lipid transfer protein 3 START domain expressed in Escherichia coli BL21(DE3) cells assessed as reduction of protein interaction with cholesterol using 3-hexanoyl-NBD Cholesterol as substrate incubated for 5 mins by competition binding fluorescent assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.82, ALogP 3.07, HBA 3, HBD 2, PSA 61.44, QED 0.81
Compound (SMILES): Cn1ccc(CC(=O)Nc2nnc([C@H]3CC4(C[C@H](c5nnc(NC(=O)Cc6ccn(C)n6)s5)C4)C3)s2)n1
InChIKey: GFQQMSSEDOSDLD-GJDIJTJZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of kidney-type glutaminase in human BT20 cells assessed as reduction in glutamate level
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 538.66, ALogP 2.66, HBA 12, HBD 2, PSA 145.4, QED 0.35
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(=O)NC)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: LSYMIBYPOVQXMU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 541.47, ALogP 3.4, HBA 5, HBD 4, PSA 124.6, QED 0.4
Compound (SMILES): CC(=O)N(C)[C@H]1CCN(Cc2cc3nc(-c4cnc(N)nc4)nc(N4CCOCC4)c3s2)C1
InChIKey: LFYHKOFPAUGDBK-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using biotin-PIP3 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins by fluorescence polarization assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 468.59, ALogP 1.62, HBA 10, HBD 1, PSA 113.6, QED 0.6
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(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCCC2SC[C@@H]3NC(=O)N[C@H]23)CSSC[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: VRZDINZEMDCSAW-MGTSEGBPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 3373.16
Compound (SMILES): Cc1c(C(=O)Nc2ccc(Oc3ncnc4[nH]cc(-c5ccccc5)c34)c(F)c2)c(=O)c2cc(F)ccc2n1C
InChIKey: JVNLRHWTXLASPW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 537.53, ALogP 6.11, HBA 6, HBD 2, PSA 101.9, QED 0.28
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CNC(=O)c3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O
InChIKey: XHRCPSHYBDBWPD-ZPKKHLQPSA-N
Target: Sialidase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ49
Assay: Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherichia coli pre-incubated for 15 mins before 4MU-NANA substrate addition and measured after 30 mins by fluorescence based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 475.46, ALogP -1.84, HBA 10, HBD 6, PSA 196.13, QED 0.24
Compound (SMILES): Cc1c(C)c2ccc(OC3CCN(Cc4ccc(Cl)cc4)CC3)cc2oc1=O
InChIKey: JUBUAICOENCZSQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA expressed in microsomes of baculovirus-infected insect cell using kynuramine as substrate preincubated for 20 mins followed by protein addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.9, ALogP 5.11, HBA 4, HBD 0, PSA 42.68, QED 0.57
Compound (SMILES): O=c1c2cc(NS(=O)(=O)c3ccc(F)c(Cl)c3)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ZPMMAAQKZOICJO-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Ellman's method
Measurement: IC50 = 85610 nM (pChEMBL 4.070000171661377)
Descriptors: MW 494.94, ALogP 4.69, HBA 5, HBD 2, PSA 96.85, QED 0.38
Compound (SMILES): CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)Cn1ccc(N)nc1=O)S(=O)(=O)c1ccc(N)cc1
InChIKey: NUEJDQLEARZDDG-XZOQPEGZSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease expressed in Escherichia coli using Arg-Glu (EDANS)-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-Lys(DABCYL)-Arg as substrate preincubated for 20 to 30 mins followed by substrate addition and measured for 10 mins by FRET assay
Measurement: IC50 = 153.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 542.66, ALogP 0.84, HBA 9, HBD 4, PSA 173.64, QED 0.24
Compound (SMILES): CC(=O)OC[C@H]1OC(NS(=O)(=O)c2ccc(O)cc2)C=C[C@@H]1OC(C)=O
InChIKey: OQMLCDBLTFXKNA-QMRHZFGWSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human carbonic anhydrase 12 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 385.39, ALogP 0.45, HBA 8, HBD 2, PSA 128.23, QED 0.53
Compound (SMILES): CCc1ccc2c(c1)c(=O)c(C(=O)Nc1ccc(Oc3ccnc(Cl)c3)c(F)c1)c(C)n2C
InChIKey: DJLUDBVDNXFCRW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human recombinant AXL incubated for 1 to 1.5 hrs by FRET based Z'-Lyte kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.91, ALogP 5.64, HBA 5, HBD 1, PSA 73.22, QED 0.39
Compound (SMILES): Cc1c(C(=O)N2CCOCC2)oc2c1-c1nn(CC(=O)NC3CCCC(C)C3C)cc1CC2
InChIKey: WFVMZFGZIAOUOS-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 454.57, ALogP 2.96, HBA 6, HBD 1, PSA 89.6, QED 0.77
Compound (SMILES): C[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIKey: FYDJFEUAPCQUQY-KOLCDFICSA-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 = 15410 nM (pChEMBL 4.809999942779541)
Descriptors: MW 267.16
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)[C@@H](C)O)C(C)C
InChIKey: JMXHZOLAELSYEI-FIFKVRBUSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 1772.05
Compound (SMILES): NS(=O)(=O)c1ccc(Nc2nccc(Nc3nc4ccc(F)cc4s3)n2)cc1
InChIKey: WOMLKCSHPRCING-UHFFFAOYSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/cyclin A2 (unknown origin) using histone H1 and ATP as substrate incubated for 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 15.4 nM (pChEMBL 7.809999942779541)
Descriptors: MW 416.46, ALogP 3.36, HBA 8, HBD 3, PSA 122.89, QED 0.46
Compound (SMILES): N#Cc1cc(-c2ccc(N3CCO[C@@H]4CN(C#N)C[C@@H]43)nn2)ccn1
InChIKey: JLKMQUCAQROESM-JKSUJKDBSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). Excitation 540 nm; Emission 590 nm.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 333.36, ALogP 0.78, HBA 8, HBD 0, PSA 101.96, QED 0.74
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)NCCC(F)(F)F)cc(N3CCCCC3)c2)c1
InChIKey: HVMZYPNIRCCZDE-AJQTZOPKSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 654.77, ALogP 5.59, HBA 6, HBD 4, PSA 102.93, QED 0.18
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4NC(=O)[C@H]3Cc3ccccn3)cc2C)nc1
InChIKey: KOJCENJSVYUOAS-AREMUKBSSA-N
Target: Toxin B (SINGLE PROTEIN), Clostridioides difficile
UniProt: P18177
Assay: Inhibition of Clostridium difficile toxin B transfected in CHO cells assessed as reduction in caspase 3/7 activation pre-incubated for 1 hr before TcdB addition by luminescence based assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 540.02, ALogP 5.2, HBA 5, HBD 2, PSA 104.29, QED 0.35
Compound (SMILES): COC(=O)c1cn(-c2ccc(C(=O)O)cc2)nn1
InChIKey: YXDSSIJPNFBULL-UHFFFAOYSA-N
Target: ORF 73 (SINGLE PROTEIN), Human herpesvirus 8
UniProt: O40947
Assay: Inhibition of fluorescent labelled LBS2 DNA binding to human herpesvirus 8 C-terminal His-tagged LANA oligomerization deficient mutant DBD (1008 to 1146 residues) expressed in Escherichia coli BL21 (DE3) preincubated for 60 mins followed by fluorescent labelled LBS2 addition and measured after 90 mins by fluorescence polarization assay
Measurement: IC50 = 163000 nM (pChEMBL 3.7899999618530273)
Descriptors: MW 247.21, ALogP 0.75, HBA 6, HBD 1, PSA 94.31, QED 0.8
Compound (SMILES): Nc1nc2[nH]c(C3CC3)c(Cc3ccccc3Cl)c(=O)n2n1
InChIKey: KVUGTJLGURQXEE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 315.76, ALogP 2.12, HBA 5, HBD 2, PSA 89.07, QED 0.77