lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3cnn(C)c3)nc3ccccc23)cc1
InChIKey: WAZKOGQNOXQGAR-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.42, ALogP 3.84, HBA 6, HBD 1, PSA 58.87, QED 0.61
Compound (SMILES): Cc1c(C2CCN(S(=O)(=O)c3cnn(C)c3Cl)CC2)cn2ncnc2c1F
InChIKey: ZDZQEYCHDXMLLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.88, ALogP 2.13, HBA 7, HBD 0, PSA 85.39, QED 0.66
Compound (SMILES): OC(COC1CCC(Cl)C(F)C1)NC12CC(NC(O)CO[C@H]3C[C@@H](C(F)(F)F)C3)(C1)C2
InChIKey: CEYIOEYJNGFASL-FFLQSDOBSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 474.92, ALogP 2.35, HBA 6, HBD 4, PSA 82.98, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)OCc1ccccc1)C(=O)N[C@H](B(O)O)C(C)C
InChIKey: HUXYQPPRLMJQDG-ACRUOGEOSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of HTRA1 (unknown origin)
Measurement: IC50 = 15330 nM (pChEMBL 4.809999942779541)
Descriptors: MW 492.43
Compound (SMILES): N#Cc1cc(F)cc(Oc2ccc(S(=O)(=O)C(F)(F)F)c3[nH]ncc23)c1
InChIKey: FMYKIXMGLGQDQK-UHFFFAOYSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 385.3, ALogP 3.66, HBA 5, HBD 1, PSA 95.84, QED 0.69
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCN1CCCC1
InChIKey: CLQKBNIMJUBBCW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 304.43, ALogP 2.71, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Clc1ccc2c(c1)CC(NC1CCOCC1)Cc1nnc([C@H]3CC[C@H](Oc4ccccn4)CC3)n1-2
InChIKey: LAFORZKUCBMFDX-BCHSRONZSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 494.04, ALogP 4.66, HBA 7, HBD 1, PSA 74.09, QED 0.56
Compound (SMILES): Cc1nc(Cc2ccc(-c3ccccc3)cc2)nc(C(=O)NCC(=O)O)c1S
InChIKey: POFQSZZLYLQPFV-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 393.47, ALogP 3.15, HBA 5, HBD 3, PSA 92.18, QED 0.56
Compound (SMILES): N#Cc1ccc(N2CCN(C(=O)Cc3cc(F)c(C4CC4)c(F)c3)CC2)nn1
InChIKey: BXYCIYZZXWFMNC-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 383.4, ALogP 2.4, HBA 5, HBD 0, PSA 73.12, QED 0.81
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2ccccc2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: XVCUVNJNMFUYJV-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 502.66, ALogP 5.73, HBA 4, HBD 2, PSA 62.81, QED 0.27
Compound (SMILES): COc1cccc(C#CC2(O)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1
InChIKey: MGDGWCXCTALAFJ-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 1183 nM (pChEMBL 5.929999828338623)
Descriptors: MW 386.48, ALogP 1.88, HBA 7, HBD 2, PSA 87.58, QED 0.78
Compound (SMILES): CS(=O)(=O)c1ccc(N2CCCc3ccccc32)c2c1[C@H](O)[C@H](F)C2
InChIKey: MIMYASAFTCKQNA-AUUYWEPGSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 361.44, ALogP 3.1, HBA 4, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): Cc1ccc(N2CCN(CCCC3OC(=O)c4ccccc43)CC2)cc1.Cl
InChIKey: XRUGODGBYREXAE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 350.46, ALogP 3.81, HBA 4, HBD 0, PSA 32.78, QED 0.77
Compound (SMILES): CCc1ccc(CN(C)C(=O)CCc2nnc(CCc3c[nH]c4ccccc34)o2)cc1
InChIKey: MYWFVOHKFIFWPL-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Binding affinity to N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) assessed as dissociation constant by isothermal titration calorimetry
Measurement: Kd = 436 nM (pChEMBL 6.360000133514404)
Descriptors: MW 416.53, ALogP 4.49, HBA 4, HBD 1, PSA 75.02, QED 0.44
Compound (SMILES): CCOC(=O)C1=NN(C2CCCCC2)[C@]2(C(=O)Nc3cc(Cl)ccc32)[C@H]1c1cccc(Cl)c1F
InChIKey: MQTQJFOZONMLPL-CPJSRVTESA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 504.39, ALogP 5.63, HBA 5, HBD 1, PSA 71, QED 0.55
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)Nc1cc(-c2cccs2)nn1-c1nc2c(c(=O)[nH]1)CCCC2
InChIKey: VRFYWNBAPUFKGC-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at 3xHA-tagged full-length human CFTR F508del mutant expressed in human CFBE41o- cells assessed as restoration of plasma membrane density of channel incubated for 24 hrs in presence of VX-809/N-(5-(4-fluorobenzyl)thiazol-2-yl)-2,5-dimethylfuran-3-carboxamide by ELISA
Measurement: EC50 = 6160 nM (pChEMBL 5.210000038146973)
Descriptors: MW 510.02, ALogP 5.01, HBA 7, HBD 2, PSA 101.9, QED 0.38
Compound (SMILES): CCCCCCCCCCC[C@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: SCPSOJCKRZWOIP-CXZFQFMRSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 317.47, ALogP 1.32, HBA 5, HBD 5, PSA 92.95, QED 0.35
Compound (SMILES): Cc1c(COc2ccc(CNCCN(C)C)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNCCN(C)C)cc3Cl)nsc12
InChIKey: KMJJQXQDJCLSLT-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 691.77, ALogP 8.2, HBA 8, HBD 3, PSA 64.69, QED 0.09
Compound (SMILES): Cc1cc(C(F)(F)F)c(C#N)c(N2C[C@@H](CO)[C@H]2C(=O)N(c2ccc(F)c(Cl)c2)C2CC2)n1
InChIKey: DCECSXRIPSTQIL-BUXKBTBVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 300.4 nM (pChEMBL 6.519999980926514)
Descriptors: MW 482.87, ALogP 4.07, HBA 5, HBD 1, PSA 80.46, QED 0.65
Compound (SMILES): Cc1ccc(CC(CNC(=O)CN(C)C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: SILJBXJLCUJMJQ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 469.63, ALogP 4.05, HBA 5, HBD 2, PSA 66.05, QED 0.39
Compound (SMILES): N#Cc1ccc2c(c1)C(C(=O)NCc1ccc(F)cc1)N(Cc1cnc(NC(=N)N)s1)C2=O
InChIKey: YLZYXNLZSAJYJT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 463.5, ALogP 2.47, HBA 6, HBD 4, PSA 147.99, QED 0.33
Compound (SMILES): O=C(O)C[C@@H]1[C@@H](C(=O)O)NC[C@@H]1n1nncc1-c1cccc(F)c1
InChIKey: DQRZHYHVKONGEE-JKOKRWQUSA-N
Target: Glutamate receptor ionotropic, kainate 5 (SINGLE PROTEIN), Mus musculus
UniProt: Q61626
Assay: Displacement of [3H]-kainate from mouse GluK5 expressed in Sf9 cell membrane incubated for 2 hrs by scintillation counting method
Measurement: Ki = 1760 nM (pChEMBL 5.75)
Descriptors: MW 334.31, ALogP 0.77, HBA 6, HBD 3, PSA 117.34, QED 0.74
Compound (SMILES): Cl.O=C(O)CCCc1cnnn1[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIKey: FLSGINVOYVTZBL-ARHYHGMQSA-N
Target: Glutamate receptor ionotropic, kainate 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22756
Assay: Displacement of [3H]-NF608 from rat GluK1
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 326.31, ALogP -0.63, HBA 7, HBD 4, PSA 154.64, QED 0.49
Compound (SMILES): CO[C@@H](c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12)C(F)F
InChIKey: PAYLSDXOSCGRBN-SFTDATJTSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 606.64, ALogP 5.58, HBA 8, HBD 1, PSA 101.49, QED 0.33
Compound (SMILES): CCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: SJZASGZDGOUHJO-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 378.54, ALogP 5.06, HBA 3, HBD 1, PSA 32.34, QED 0.53
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OCCF)cc12
InChIKey: JZVSGAKCLFYDSQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.36, ALogP 3.02, HBA 4, HBD 3, PSA 79.04, QED 0.61
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)N2CC(O)C2)n2c(=N)n(C(C)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: PGFWWKLUTCFCSA-YQAGWJQESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 955 nM (pChEMBL 6.019999980926514)
Descriptors: MW 468.6, ALogP 4.14, HBA 5, HBD 2, PSA 74.25, QED 0.45
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2c1-c1ccccc1
InChIKey: GFQMYECKUFYUSH-KPKJPENVSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of wild type HER2 (unknown origin) using 4 x ULightTM-labeled Ploy GT peptide substrate measured after 180 mins
Measurement: IC50 = 7.92 nM (pChEMBL 8.100000381469727)
Descriptors: MW 582.08, ALogP 7.47, HBA 6, HBD 2, PSA 79.38, QED 0.17
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc(N4CCCCC4)ncn3)cc1-2)C(N)=O
InChIKey: TUZCUEOKMZXYIX-INIZCTEOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 656.2 nM (pChEMBL 6.179999828338623)
Descriptors: MW 430.51, ALogP 3.95, HBA 6, HBD 1, PSA 90.57, QED 0.66
Compound (SMILES): Cc1nc2oc3c(NC4CC4(C)C)ncnc3c2c(C)c1Cl.Cl
InChIKey: OGVHRWWOBKVVEY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes at 1 uM preincubated for 5 mins followed by NADPH addition and measured upto 45 mins by LC-MS/MS analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 316.79, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.77
Compound (SMILES): CCOC(=O)c1cc(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c[nH]1
InChIKey: QXOWMYGSHSBEHD-PXNMLYILSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 463.49, ALogP 4.61, HBA 6, HBD 4, PSA 138.35, QED 0.32
Compound (SMILES): CCCCC1CCC(COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C=O)C[C@@H]2CCNC2=O)CC1
InChIKey: QHXIEOUYOSYVEB-PFHORGDFSA-N
Target: Replicase polyprotein 1a (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6U8
Assay: Inhibition of SARS-CoV MPro transfected in Escherichia coli BL21 (DE3) using Dabcyl-KTSAVLQSGFRKM-E(Edans)-NH2 as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by FRET assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 465.64, ALogP 3.33, HBA 5, HBD 3, PSA 113.6, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC(/C=C/S(C)(=O)=O)Cc2ccccc2)n[nH]1
InChIKey: OTOPBTMXIRYURQ-BUHFOSPRSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.54, ALogP 3.37, HBA 5, HBD 2, PSA 101.15, QED 0.53
Compound (SMILES): COc1cnc2c(-c3nc4cc(F)c5c(c4s3)C[C@H](COC(=O)Nc3cnc(C)nc3)O5)cc(C)cc2n1
InChIKey: SGYYQMJPGDIKMA-OAHLLOKOSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity at full length human PAR4 expressed in HEK293 cells measured after 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 532.56, ALogP 5.01, HBA 10, HBD 1, PSA 121.24, QED 0.33
Compound (SMILES): CCCCc1ccc(OCC[C@H](Cc2ccccc2)NC(=O)C(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(C)=O)C(C)C)cc1
InChIKey: MODVIBIQWGRYGN-MGWNKBHLSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 831.03, ALogP 1.96, HBA 9, HBD 9, PSA 262.38, QED 0.02
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CC(F)(F)C5)nc4c3)cc12)c1cccc(F)c1
InChIKey: VTJXZQZVPUNBNE-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 546.55, ALogP 5.5, HBA 6, HBD 2, PSA 93.32, QED 0.29
Compound (SMILES): Cc1c(COc2ccc(CNC3CCOCC3)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC4CCOCC4)cc3Cl)nsc12
InChIKey: MVKXGVAHMISLMP-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 85.2 nM (pChEMBL 7.070000171661377)
Descriptors: MW 717.76, ALogP 9.44, HBA 8, HBD 3, PSA 76.67, QED 0.12
Compound (SMILES): CC(C)(C)c1ccc(CCc2cc(O)cc(=O)[nH]2)cc1
InChIKey: FDXRTCKRVYHBKG-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 2.951 nM (pChEMBL 8.529999732971191)
Descriptors: MW 271.36, ALogP 3.16, HBA 2, HBD 2, PSA 53.09, QED 0.9
Compound (SMILES): Cc1c(COc2ccc(CNCCN3CCOCC3)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNCCN4CCOCC4)cc3Cl)nsc12
InChIKey: ZIFHLFNTTNFCID-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 143.8 nM (pChEMBL 6.840000152587891)
Descriptors: MW 775.85, ALogP 7.74, HBA 10, HBD 3, PSA 83.15, QED 0.09
Compound (SMILES): COc1cccc2c1NCC2C(=O)N[C@H]1CCN(c2ccc(C)cc2)C1
InChIKey: FRPHVMCKSYBPIY-BUSXIPJBSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 351.45, ALogP 2.91, HBA 4, HBD 2, PSA 53.6, QED 0.89
Compound (SMILES): O=C(/C=C/c1cc(O)ccc1O)Nc1ccc2oc(=O)c(NC(=O)/C=C/c3cc(O)ccc3O)cc2c1
InChIKey: RHIKFXZEVFWDHX-UVEKSMONSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Inhibition of alpha-Synuclein (unknown origin) aggregation assessed as aggregation inhibition ratio measured after 72 hrs by Thioflavin T based fluorescence assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 500.46, ALogP 3.92, HBA 8, HBD 6, PSA 169.33, QED 0.13
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3ccc4[nH]ccc4c3)CC2)s1
InChIKey: YNGQCPLSGUDXDG-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 25.05 nM (pChEMBL 7.599999904632568)
Descriptors: MW 378.5, ALogP 3.85, HBA 4, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): OCCC[C@@H](O)CCCCCCCCC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: WBWMANUPDBBHGO-YYWYGQEZSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 347.5, ALogP 0.69, HBA 6, HBD 6, PSA 113.18, QED 0.26
Compound (SMILES): Cc1ccccc1Cn1c(=O)n(C2CCN(c3c(C)cccc3C)CC2)c2ccccc21
InChIKey: UCVPZSUTTPJCFF-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 425.58, ALogP 5.62, HBA 4, HBD 0, PSA 30.17, QED 0.42
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cc(F)c4c(c3)CCCN4)CC2)s1
InChIKey: WQWMVVVYQFNXKX-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 3.25 nM (pChEMBL 8.489999771118164)
Descriptors: MW 412.53, ALogP 3.86, HBA 5, HBD 2, PSA 57.26, QED 0.75
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccccc23)cc1
InChIKey: RNALORNFLHWMDN-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 446.58, ALogP 5.29, HBA 6, HBD 1, PSA 75.19, QED 0.42
Compound (SMILES): Nc1cc(-c2coc3cc(-c4ccc(N5CCNCC5)cc4)cnc23)ccn1
InChIKey: QKDBOJCTMDJVMH-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]ATP and 10 uM ATP by radiometric assay
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 371.44, ALogP 3.55, HBA 6, HBD 2, PSA 80.21, QED 0.57
Compound (SMILES): O=c1cc(-c2ccccc2)c2c(OCc3cn(-c4ccc(S(=O)(=O)Nc5ccccn5)cc4)nn3)cc(OCc3cn(-c4ccc(S(=O)(=O)Nc5ccccn5)cc4)nn3)cc2o1
InChIKey: ZAPJIYWUSKCBKF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human C-terminal His-tagged CA-9 (59 to 414 residues) expressed in baculovirus infected Sf9 insect cells
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 880.93, ALogP 6.17, HBA 16, HBD 2, PSA 228.21, QED 0.11
Compound (SMILES): O=C1c2cccc3c(Br)ccc(c23)C(=O)N1Cc1cccnc1
InChIKey: KUQKKSXJYPKDCX-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ER as substrate in presence of NADPH by fluorescence based assay
Measurement: IC50 = 1.81 nM (pChEMBL 8.739999771118164)
Descriptors: MW 367.2, ALogP 3.79, HBA 3, HBD 0, PSA 50.27, QED 0.65
Compound (SMILES): CS(=O)(=O)c1ccc([C@H]2CCCc3cc(F)cc(C#N)c32)c2c1[C@H](O)[C@H](F)[C@@H]2F
InChIKey: FIQWNBSGKGLBGG-JUDQEUQKSA-N
Target: Endothelial PAS domain-containing protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99814
Assay: Inhibition of HIF-2alpha (unknown origin)
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 421.44, ALogP 3.96, HBA 4, HBD 1, PSA 78.16, QED 0.8
Compound (SMILES): COc1ccc2cc1Nc1ncc(C(F)(F)F)c(n1)N(C)CCCN(C)C2=O
InChIKey: VRBGBRASZJQZMU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of wild type human LRRK2 using [RLGRDKYKTLRQIRQ] peptide substrate by [Gamma33P]-ATP assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 395.39, ALogP 3.16, HBA 6, HBD 1, PSA 70.59, QED 0.8
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CCCC3)N2)cc1
InChIKey: WSYDKNXHXSELKW-FCHUYYIVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 432.52, ALogP 3.35, HBA 4, HBD 5, PSA 106.25, QED 0.31
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Cl)cc1)C(=O)NCCc1ccccc1
InChIKey: CHNSUCRGLROQHW-XDJHFCHBSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 416.93, ALogP 3.41, HBA 4, HBD 1, PSA 87.03, QED 0.63
Compound (SMILES): Cc1ccc(CC(CNC(=O)c2ccccc2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: RUNGRPLELDGZQJ-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: IP Accumulation Assay: HEK293 cells stably expressing OX2R are transfected with Gq alpha construct (6.4 ug per 10 cm dish) using Lipofectamine 3000 (ThermoFisher). 24 hours after transfection, cells are plated on poly-lysine-coated 96-well plates at 30,000 cells per well in Inositol-free DMEM+5% FCS with 5 uCi per ml Myo-[2-3H] Inositol (Perkin Elmer). Plates are incubated at 37° C. O/N in 8% C02 tissue culture incubator. Agonists are diluted serially in HBSS containing 10 mM Lithium Chloride. After removal of culture media, agonist solutions are added to the cells (100 ul/well) and incubated at 37° C. 45 min in 8% C02 incubator. Agonist solution is removed and cells are lysed on ice with 10 mM Formic Acid (40 ul/well) for 30 minutes. SPA Poly Lysine YSI beads (Perkin Elmer, cat #RPNQ0010) are added to the wells and mixed on a shaker for 30 minutes before reading on a Microbeta scintillation counter. Positive control curves run with all screens: orexin B and Yanagisawa (J. Med. Chem. 2015) agonist.
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.64, ALogP 5.8, HBA 4, HBD 2, PSA 62.81, QED 0.28
Compound (SMILES): CC(C)(Oc1cccc(N2CCC[C@@H](NC(=O)N(Cc3ccc(-c4cn[nH]c4)cc3)C3CC3)C2)c1)C(=O)N1CCOCC1
InChIKey: INZZQBRQZLCJQA-HHHXNRCGSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of full length his-tagged human beta-catenin (1 to 781 residues) expressed in Escherichia coli DE3/N-terminal FAM-tagged human BCL9 (350 to 375 residues) protein-protein interaction incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 12710 nM (pChEMBL 4.900000095367432)
Descriptors: MW 586.74, ALogP 4.44, HBA 6, HBD 2, PSA 103.03, QED 0.38
Compound (SMILES): c1cnc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: QBGZPCJAMIHXNS-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 28400 nM (pChEMBL 4.550000190734863)
Descriptors: MW 329.36, ALogP 3.81, HBA 6, HBD 1, PSA 76.73, QED 0.6
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4CC4CC4)cc3)c2n1
InChIKey: NMVACJWIYBGMGN-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 573.58, ALogP 5.48, HBA 9, HBD 0, PSA 100.61, QED 0.24
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cccc(Br)c1)C(=O)NCCc1ccc(S(N)(=O)=O)cc1
InChIKey: VUBBWSYYEBRNGL-QGOAFFKASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 540.46, ALogP 2.17, HBA 6, HBD 2, PSA 147.19, QED 0.44
Compound (SMILES): CCCCCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: SCPSOJCKRZWOIP-GIWQNAIZSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 317.47, ALogP 1.32, HBA 5, HBD 5, PSA 92.95, QED 0.35
Compound (SMILES): O=C(NCc1ccc(F)cc1)C1c2ccccc2C(=O)N1Cc1cc2ncccc2[nH]1
InChIKey: YXPLZOYUGUVWOT-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 414.44, ALogP 3.72, HBA 3, HBD 2, PSA 78.09, QED 0.52
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccccc3OC(F)F)cn2)c1
InChIKey: BDGQGYGNLGXSQQ-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 308 nM (pChEMBL 6.510000228881836)
Descriptors: MW 362.29, ALogP 2.54, HBA 7, HBD 1, PSA 99.36, QED 0.69
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O)C2(C)C)C(C)(C)C
InChIKey: CINWAXSBFXIFBO-KOUJMVCDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal hexa-histidine tagged SARS-CoV-2 main protease expressed in Escherichia coli BL21 (DE3) using HiLyte Fluor 488TM-ESATLQSGLRKAK-QXL520TM-NH2 as substrate by FRET assay
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 503.64, ALogP 1.94, HBA 6, HBD 3, PSA 140.63, QED 0.51
Compound (SMILES): C=C1C(=O)O[C@H]2[C@H]1CC/C(CNS(C)(=O)=O)=C\CC[C@@]1(C)O[C@@H]21
InChIKey: JYWLQKGFESJNDI-SOKXZRSZSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of recombinant human PKM2 incubated for 40 mins by pyruvate kinase assay
Measurement: AC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 341.43, ALogP 1.29, HBA 5, HBD 1, PSA 85, QED 0.36
Compound (SMILES): O=C1NC(=O)[C@](CNC(=O)c2cnn(Cc3ccc(Cl)cc3)c2)(C2CC2)N1
InChIKey: NPUWYFLCJKBWDH-SFHVURJKSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 387.83, ALogP 1.3, HBA 5, HBD 3, PSA 105.12, QED 0.65
Compound (SMILES): CCCCCCCCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: WZVMAVZYMXZJOE-IPKIFZQUSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 345.52, ALogP 2.1, HBA 5, HBD 5, PSA 92.95, QED 0.31
Compound (SMILES): C=CS(=O)(=O)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
InChIKey: GNIMXKBSFHTCBW-GOTSBHOMSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant Cathepsin S (unknown origin) expressed in Escherichia coli using Z-Val-Val-Arg-AMC as substrate by fluorescence based assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 535.66, ALogP 2.15, HBA 7, HBD 2, PSA 131.11, QED 0.44
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCc2c[nH]c3ccc(Cl)cc23)CC1
InChIKey: CNECUAFEZZZMQE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 460.02, ALogP 6.07, HBA 3, HBD 1, PSA 31.5, QED 0.36
Compound (SMILES): Cc1c(C(=O)NC2(C)CC(F)(F)C2)nc2ccc(Oc3ncc(F)cc3OCC(F)F)cn12
InChIKey: NBOYGILYHYBMGA-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 extracted from baculovirus infected Sf9 cell membrane using 13C-oleoyl-CoA as substrate by measuring [13C]18-triolein production
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 470.4, ALogP 4.53, HBA 6, HBD 1, PSA 77.75, QED 0.51
Compound (SMILES): COc1cc(NC(=O)Cc2ccc(Br)cc2)ccc1C[C@H]1COC(=O)N1
InChIKey: GVSSEJUGEJTADP-INIZCTEOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of Cav1.2 (unknown origin)
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 419.28, ALogP 3.29, HBA 4, HBD 2, PSA 76.66, QED 0.75
Compound (SMILES): CO[C@H](c1c(Nc2ccc([C@H](N(C)C(=O)C3CCS(=O)(=O)CC3)C(F)(F)F)cc2)cnc2sc(C)nc12)C(F)F
InChIKey: PAYLSDXOSCGRBN-RTWAWAEBSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of human MALT-1 protease activity using TAMRA-PEG2-Leu-Val-Ser-Arg-Gly-Ala-Ala-Ser-PEG2-K(QSY7) preincubated for 40 mins followed by substrate addition and measured after 60 mins by Quench-FRET assay
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 606.64, ALogP 5.58, HBA 8, HBD 1, PSA 101.49, QED 0.33
Compound (SMILES): Cc1ccc(C)c(Nc2ncnc3c2cnn3C)c1
InChIKey: VSRNTEIOQWRVQP-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV2 PLpro (71 to 314 residues) expressed in Escherichia coli BL21(DE3) by SOFAST-HMQC titration assay
Measurement: Kd = 380000 nM (pChEMBL 3.4200000762939453)
Descriptors: MW 253.31, ALogP 2.72, HBA 5, HBD 1, PSA 55.63, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O)C(C)C)[C@@H](C)O)[C@@H](C)O
InChIKey: CDEVDINBEWURLD-RDDNVDJKSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal MDMX (23 to 111 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 2064.29
Compound (SMILES): N[C@@H](CCC(=O)O)C(=O)N1C[C@@H](CCB(O)O)C[C@](N)(C(=O)O)C1
InChIKey: XPMOLDVZMUDWCJ-MWODSPESSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human recombinant ARG1 expressed in Escherichia coli using L-arginine hydrochloride as substrate assessed as inhibition of urea production incubated for 20 mins by colorimetric analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 345.16
Compound (SMILES): Cc1nc2ncnn2c(NCc2ccc(C(=O)O)cc2)c1Cc1cccc(N)c1
InChIKey: VPGABATVEBFSSL-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 388.43, ALogP 2.92, HBA 7, HBD 3, PSA 118.43, QED 0.43
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3cc(F)ccc3F)cn2)c1
InChIKey: BIQYAAOPUPYXDE-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 332.27, ALogP 2.22, HBA 6, HBD 1, PSA 90.13, QED 0.77
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCCCc2c[nH]c3ccc(C#N)cc23)CC1
InChIKey: JFTUFKKXZWNOMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 478.64, ALogP 6.07, HBA 4, HBD 1, PSA 55.29, QED 0.3
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(-c4ccc(Cl)cc4)c3)c2=O)n[nH]c1=O
InChIKey: PSHYMHCBBZFDPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase assessed as reduction of biotin-dUTP incorporation into protein using ABTS as substrate preincubated with compound for 1 hr followed by substrate addition in presence of biotin-labeled dNTPs by ELISA analysis
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 511.29, ALogP 5.1, HBA 6, HBD 1, PSA 81.91, QED 0.4
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)Cc1ccccc1
InChIKey: RKLVWJZDKNYYDZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M (unknown origin)
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 575.72, ALogP 6.08, HBA 8, HBD 2, PSA 87.55, QED 0.17
Compound (SMILES): CCN(CC)c1ccc(Nc2nc(-c3ccc(S(C)(=O)=O)cc3)nc3ccc(OC)cc23)cc1
InChIKey: RVEWNNVBSUBBCF-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 2949 nM (pChEMBL 5.53000020980835)
Descriptors: MW 476.6, ALogP 5.3, HBA 7, HBD 1, PSA 84.42, QED 0.37
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3cccc(Cl)c3)c2=O)c1
InChIKey: GNPKXYIFNQXYPF-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 524.85, ALogP 5.53, HBA 8, HBD 0, PSA 58.28, QED 0.25
Compound (SMILES): COc1ccc(OC)c(-n2c(CBr)nc3c(sc(=S)n3-c3ccccc3Cl)c2=O)c1
InChIKey: NUWBCVYLVXJIML-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal His-tagged LZ-fused MALT1 (340 to 789 residues)(unknown origin) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by fluorescence based assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 524.85, ALogP 5.53, HBA 8, HBD 0, PSA 58.28, QED 0.25
Compound (SMILES): c1cncc(CNc2ccc(-c3cc(N4CCOCC4)on3)cc2)c1
InChIKey: IJPOYMJGUPXNND-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 38900 nM (pChEMBL 4.409999847412109)
Descriptors: MW 336.4, ALogP 3.19, HBA 6, HBD 1, PSA 63.42, QED 0.77
Compound (SMILES): COc1cccc(C#CC2(F)CCN(Cc3cnc(NC(C)=O)s3)CC2)n1
InChIKey: FKRXQFNLYFYHNU-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 189.6 nM (pChEMBL 6.71999979019165)
Descriptors: MW 388.47, ALogP 2.86, HBA 6, HBD 1, PSA 67.35, QED 0.82
Compound (SMILES): O=C(NCCCN(CCc1ccccc1)Cc1ccccc1)c1ccc(-c2ccccc2)s1
InChIKey: HHAAJXIYLDSYRV-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 454.64, ALogP 6.28, HBA 3, HBD 1, PSA 32.34, QED 0.27
Compound (SMILES): C[C@H](Oc1ccc2c(c1)OCc1ccc(-c3cc(NCCN(C)C)ncn3)cc1-2)C(N)=O
InChIKey: UNTLATNQEIFZCW-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 433.51, ALogP 2.93, HBA 7, HBD 2, PSA 102.6, QED 0.56
Compound (SMILES): Cc1c(COc2ccc(CNC3CCN(C)CC3)cc2Cl)cccc1-c1cccc2c(Nc3ccc(CNC4CCN(C)CC4)cc3Cl)nsc12
InChIKey: HOIMUIDCMMNXRV-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 56.82 nM (pChEMBL 7.25)
Descriptors: MW 743.85, ALogP 9.27, HBA 8, HBD 3, PSA 64.69, QED 0.12
Compound (SMILES): Cc1ccccc1NC(=O)C1c2cccc[n+]2CC(=O)N1C
InChIKey: OHNIUQLVFPPUIE-UHFFFAOYSA-O
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 296.35, ALogP 1.43, HBA 2, HBD 1, PSA 53.29, QED 0.85
Compound (SMILES): CC(CO)C(C)Cc1ccc(F)cc1
InChIKey: DFRRLTYRSAJCPA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in HEK293 cells assessed as inhibition of AITC-induced intracellular Ca2+ flux in presence of 5 uM AITC by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 196.26, ALogP 2.63, HBA 1, HBD 1, PSA 20.23, QED 0.78
Compound (SMILES): CC(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)C(=O)N[C@H](COCc1ccccc1)Cc1ccccc1)C(C)C
InChIKey: JGLCCKSTFKAEJE-OAQFHQNDSA-N
Target: Rhomboid protease GlpG (SINGLE PROTEIN), Escherichia coli (strain K12)
UniProt: P09391
Assay: Inhibition of Escherichia coli GlpG extracted from Escherichia coli C43(DE3) using KSp96 as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 777.96, ALogP 1.27, HBA 9, HBD 6, PSA 218.13, QED 0.07
Compound (SMILES): O=C(NO)[C@H](NS(=O)(=O)c1ccc(-c2cccc(C(F)(F)F)c2)cc1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: KWIFKXZYXNGXDF-XMMPIXPASA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant human full-length ADAMTS7 truncated before the C-terminal PLAC domain using FAM-Glu-Ala-Ala-Ala-Arg-Ala-Glu-Ala-Ala-Ala-Lys-TAMRA as substrate measured after 24 hrs by FRET assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 561.58, ALogP 4.08, HBA 5, HBD 3, PSA 115.81, QED 0.3
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: MIWQLPFBWWECEB-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of LPS/nigericin-induced caspase-1 activation
Measurement: IC50 = 5854 nM (pChEMBL 5.230000019073486)
Descriptors: MW 382.49, ALogP 4.65, HBA 3, HBD 2, PSA 75.27, QED 0.69
Compound (SMILES): Nc1nc(N2CCC3(CC2)c2ccccc2CC[C@H]3N)cnc1Sc1ccnc(N)c1Cl
InChIKey: LMHITKMDUAQSCH-QGZVFWFLSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 468.03, ALogP 3.65, HBA 8, HBD 3, PSA 119.97, QED 0.53
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CN(Cc1ccc(C(=O)NO)cc1)CC3
InChIKey: CCBYCIZUNPJYKX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 11730 nM (pChEMBL 4.929999828338623)
Descriptors: MW 335.41, ALogP 3.15, HBA 3, HBD 3, PSA 68.36, QED 0.51
Compound (SMILES): Cc1ccc(C[C@H](CNC(=O)CO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: CXVSRMKXOCVSJS-HSZRJFAPSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 442.56, ALogP 3.48, HBA 5, HBD 3, PSA 83.04, QED 0.39
Compound (SMILES): CCC1CC1Nc1ncnc2c1oc1nc(C)c(Cl)c(C)c12.Cl
InChIKey: MGXKOPZYLYUFNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 316.79, ALogP 4.25, HBA 5, HBD 1, PSA 63.84, QED 0.78
Compound (SMILES): Cc1ccccc1-c1cnnc(N2CCN(CC(=O)Nc3cccnc3)CC2)c1
InChIKey: YPCLETLIKNJRCT-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of CYP11B2 (unknown origin)
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 388.48, ALogP 2.61, HBA 6, HBD 1, PSA 74.25, QED 0.72
Compound (SMILES): CSc1ccc(-c2cc(C(=O)NC/C=C/S(C)(=O)=O)n[nH]2)cc1
InChIKey: CEGJOXHRMNNQTL-YCRREMRBSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 351.45, ALogP 2.09, HBA 5, HBD 2, PSA 91.92, QED 0.78