lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N1Cc2cc(O)ccc2C[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N(CCc1ccc(O)cc1)CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: CVXCVMZDGLAOMN-DRODSASKSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Displacement of [3H]-NMU-8 from human NMUR1 expressed in HEK293 cells after 3 hrs by topcount micro scintillation counting method
Measurement: IC50 = 350.1 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1195.39
Compound (SMILES): C/C(=C\Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2)CCCC(C)(C)O
InChIKey: LKKMBXHWLZIZLK-LDEBPVJWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using MeOSuc-AAPV-pNA as substrate measured after 30 mins by spectrometric method
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 442.51, ALogP 4.65, HBA 7, HBD 5, PSA 127.45, QED 0.31
Compound (SMILES): CCCOc1ccc(-c2cc(OCCN3CCNCC3)c3cccc(OC)c3n2)cc1
InChIKey: ZUHPYWZPEVNMCG-UHFFFAOYSA-N
Target: Quinolone resistance protein NorA (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A0J7
Assay: Inhibition of NorA in Staphylococcus aureus SA-1199B expressing GrlA A116E mutant assessed as reduction in EtBr efflux incubated for 5 mins by fluorescence based assay
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 421.54, ALogP 3.98, HBA 6, HBD 1, PSA 55.85, QED 0.56
Compound (SMILES): O=C1CN(C(=O)C2(S(=O)(=O)c3ccc(Oc4ccc(OC(F)(F)F)cc4)cc3)CCC3(CCNCC3)C2)CCN1
InChIKey: BREHMQCNMVZYJD-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of MMP10 (unknown origin) using fluorescently-labeled substrate measured every min for 1 min
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 581.61, ALogP 3.4, HBA 7, HBD 2, PSA 114.04, QED 0.54
Compound (SMILES): COC(=O)c1ccc2c(c1)NC(=O)/C2=C(\Nc1ccc(N2C(=O)CC[C@H]2CN2CCN(C)CC2)cc1)c1ccccc1
InChIKey: GJWFUGSRILNJBR-XTUDTMOTSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 565.67, ALogP 4.15, HBA 7, HBD 2, PSA 94.22, QED 0.33
Compound (SMILES): C[C@]1(c2cc(NC(=O)c3cnc(NC4CC4)cn3)ccc2F)N=C(N)CO[C@H]1C(F)(F)F
InChIKey: PGWONOYPSIDCQI-RTBURBONSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (1 to 454 residues) (unknown origin) using APP derived polypeptide harboring Lys-Met/Asn-Leu mutation as substrate by FRET assay
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 452.41, ALogP 2.98, HBA 7, HBD 3, PSA 114.52, QED 0.6
Compound (SMILES): C#CCNC1CCc2c(OCc3ccc(C)cc3)cccc21
InChIKey: BASTVEKXAJQQFN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured over 15 mins by Amplex red reagent-based fluorimetric method
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 291.39, ALogP 3.78, HBA 2, HBD 1, PSA 21.26, QED 0.85
Compound (SMILES): COc1ccc2c(c1)c(/C=C1\CC(CO)(COC(=O)C(C)(C)C)OC1=O)cn2C
InChIKey: NPSIUNUHCPZEFG-RIYZIHGNSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]PDBu from full length recombinant human PKCalpha expressed in baculovirus expression system after 5 mins by scintillation counting
Measurement: Ki = 249 nM (pChEMBL 6.599999904632568)
Descriptors: MW 401.46, ALogP 2.84, HBA 7, HBD 1, PSA 86.99, QED 0.61
Compound (SMILES): Cn1c(/C=C2\SC(=O)NC2=O)nc2ccccc21
InChIKey: SPTKVPQBEGOZQP-TWGQIWQCSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) using GS-2 peptide substrate incubated for 30 mins by kinase-Glo luminescent assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 259.29, ALogP 1.9, HBA 5, HBD 1, PSA 63.99, QED 0.79
Compound (SMILES): COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H]2[C@H](C)O[C@@H](OC[C@H]3O[C@@H](O[C@@H]4OC=C(C(=O)OC)[C@H]5C[C@@H](OC)O[C@@H](C)[C@@H]45)[C@H](O)[C@@H](O)[C@@H]3O)C[C@H]12
InChIKey: YPYLGRHDOPMGHC-WNIMSSSHSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-Induced STAT3 activation (unknown origin) expressed in human HepG2 cells expressing pSTAT3-luciferase pre-incubated for 1 hr before IL-6 stimulation for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 808.78, ALogP -3.15, HBA 21, HBD 7, PSA 286.51, QED 0.1
Compound (SMILES): Cc1cc(-c2ccc(Cl)cc2)cc(C)c1Nc1ccnc(Nc2ccc(C#N)cc2)n1
InChIKey: YIFNEVZKJSHELK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV1 reverse transcriptase p66/p51 using poly (rA)/anoligo (dT)16 as template/primer assessed as inhibition of biotin-dUTP incorporation after 40 mins by Pico-Green staining based fluorescence assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 425.92, ALogP 6.77, HBA 5, HBD 2, PSA 73.63, QED 0.37
Compound (SMILES): COCc1ccc(-c2cc3c(cc2F)ncc2c3n([C@H]3CC[C@H](OC)CC3)c(=O)n2C)cn1
InChIKey: WASVGWVGIQEMHX-IYARVYRRSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by electrophysiology assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 450.51, ALogP 4.37, HBA 7, HBD 0, PSA 71.17, QED 0.45
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)cs1)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIKey: HIVAOCBRVXUDAX-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at CFTR F508-del mutant (unknown origin) expressed in human CFBE41o cells harboring HS-YFP preincubated for 24 hrs followed by forskolin/genistein stimulation for 30 mins by fluorescence assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 416.41, ALogP 4.51, HBA 6, HBD 2, PSA 80.68, QED 0.65
Compound (SMILES): O=S(=O)(Nc1ccc(C2(O)CSC(=S)N2Cc2cnccn2)cc1)c1ccc2c(c1)OCCO2
InChIKey: AXQTVMNVHQSYMV-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 516.63, ALogP 2.73, HBA 9, HBD 2, PSA 113.88, QED 0.47
Compound (SMILES): Nc1nc(Cl)cc(NC[C@@H](O)CN2CCc3ccccc3C2)n1
InChIKey: REZFQUKILVPYIW-CYBMUJFWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from KOR (unknown origin) expressed in membranes after 90 mins by scintillation counting method
Measurement: Ki = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 333.82, ALogP 1.54, HBA 6, HBD 3, PSA 87.3, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)NCc1cccc(CNC(C)=N)c1.Cl.Cl
InChIKey: NWMLEMJFYAXYSX-TYKVKQJJSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse iNOS using [3H]L-arginine as substrate preincubated for 15 mins followed by NADPH addition measured after 20 mins in presence of FMN/FAD by liquid scintillation counting method
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 290.41, ALogP 1.76, HBA 3, HBD 4, PSA 91, QED 0.46
Compound (SMILES): CCc1nn2c(C(F)(F)F)cc(C)nc2c1-c1ccc(OC)c(F)c1F
InChIKey: TTWAJQADFIJAGB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK cells co-expressing Galphai5 assessed as increase in glutamate-induced calcium flux incubated for 142 secs followed by glutamate addition measured after 120 secs by Fluo4-AM dye based fluorescence assay
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 371.31, ALogP 4.57, HBA 4, HBD 0, PSA 39.42, QED 0.63
Compound (SMILES): COc1cc(NC2CCN(C)CC2)c2cc(OC)c(OCCCN3CCCC3)cc2n1
InChIKey: FJBOTWLVNUWQIU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 428.58, ALogP 3.62, HBA 7, HBD 1, PSA 59.09, QED 0.61
Compound (SMILES): O=C(CSc1nnc(-c2ccc(O)c(O)c2)o1)c1ccccc1
InChIKey: VOGAOPWYCQZVBB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant GST-tagged PTP1B catalytic domain (1 to 321 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) using pNPP as substrate after 30 mins by spectrophotometer
Measurement: IC50 = 15490 nM (pChEMBL 4.809999942779541)
Descriptors: MW 328.35, ALogP 3.12, HBA 7, HBD 2, PSA 96.45, QED 0.42
Compound (SMILES): O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)cc(F)c1F)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: IAZPGWHISVGGID-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) by ELISA
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 505.48, ALogP 3.66, HBA 6, HBD 1, PSA 112.44, QED 0.33
Compound (SMILES): CCC1C(=O)N(C)c2cnc(-n3ccc4cc(C(=O)NC(C)C)ccc43)nc2N1c1ccn(C)n1
InChIKey: ZNEZVBBGPCNEQS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition human recombinant full length GST-tagged Plk2 expressed in baculovirus expression system after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 124.5 nM (pChEMBL 6.909999847412109)
Descriptors: MW 472.55, ALogP 3.19, HBA 8, HBD 1, PSA 101.18, QED 0.48
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)C1=O
InChIKey: TYQHYNNOGSQYJV-FMQZQXMHSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.42, ALogP 5.24, HBA 6, HBD 1, PSA 92.5, QED 0.36
Compound (SMILES): O=C(O)c1ccc(C2CCN(Cc3ccc4c(c3)Nc3nccnc3S4)CC2)cc1
InChIKey: JANSSIHIEVFGPV-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 418.52, ALogP 4.76, HBA 6, HBD 2, PSA 78.35, QED 0.49
Compound (SMILES): Nc1c2c(nc3c1C(c1ccccc1)NC(=S)N3)CCCC2
InChIKey: PLNLVEUSTUDWFQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE expressed in HEK293 cells using acetylthiocholine as substrate pretreated for 20 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 310.43, ALogP 2.93, HBA 3, HBD 3, PSA 62.97, QED 0.71
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(CC(N)Cc3cccc(C(F)(F)F)c3)c2=O)c1F
InChIKey: MHOVLXYNVCORML-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Displacement of [125I]D-Trp6-LHRH from human GnRH receptor expressed in CHO-K1 cells after 1 hr by microbeta scintillation counting method
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 577.53, ALogP 5.05, HBA 6, HBD 1, PSA 79.25, QED 0.3
Compound (SMILES): Cc1c(N2CCN(Cc3cccc([N+](=O)[O-])c3)CC2)c(=O)n(CC(N)c2ccccc2F)c(=O)n1Cc1c(F)cccc1F
InChIKey: XDYGIUBFRASJHJ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRH receptor expressed in HEK293 cells co-expressing pGL4-NFATpromoter AP-1-luc assessed as inhibition of GnRH-induced NFAT promoter activation preincubated for 1 hr followed by GnRH addition measured after 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 608.62, ALogP 3.71, HBA 9, HBD 1, PSA 119.64, QED 0.23
Compound (SMILES): CN1CCCO[C@@H](C(=O)N[C@H]2c3ccccc3C[C@@H]2NC(=O)c2ccc3c(ccn3C)c2)C1
InChIKey: GYCGDJCBFLWXEK-QTJGBDASSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of human [125I]-ghrelin from GHS-R1a (unknown origin) expressed in HEK293 cell membranes after 1 hr by radioligand binding assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.55, ALogP 2.41, HBA 5, HBD 2, PSA 75.6, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN[C@@H](Cc3ccccc3)C2)cc1
InChIKey: PUFUKRGYJIGJDK-INIZCTEOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 225.1 nM (pChEMBL 6.650000095367432)
Descriptors: MW 359.45, ALogP 0.99, HBA 4, HBD 2, PSA 92.5, QED 0.85
Compound (SMILES): COc1cccc(-c2nc(Nc3ccc(OC)c(OC)c3)c3ccccc3n2)c1
InChIKey: PKJKNHPJEVFATH-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human GFP-fused ABCG2 expressed in MDCK2 cells assessed as reduction in Hoechst 33342 efflux preincubated for 30 mins followed by Hoechst 33342 addition measured at 60 secs interval up to 120 mins by fluorescence assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 387.44, ALogP 5.07, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)Cc3ccccc3)[C@H](Cc3ccccc3)C2)cc1
InChIKey: YPYXPEXPHVLNMR-HSZRJFAPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1520.4 nM (pChEMBL 5.820000171661377)
Descriptors: MW 477.59, ALogP 2.47, HBA 4, HBD 1, PSA 100.78, QED 0.59
Compound (SMILES): CC[C@@]1(CC(=O)O)CCc2cc(-c3ccc(NC(=O)Nc4cccc(C(F)(F)F)c4)cc3Cl)ccc2C1=O
InChIKey: NRFAVTPTKABGBS-MHZLTWQESA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of recombinant human DGAT1 expressed in baculovirus infected Sf9 insect microsomal membranes using C10-DAG and [3H]-labelled decanoyl-CoA as substrates pretreated for 30 mins in presence of C10-DAG followed by [3H]-labelled decanoyl-CoA addition measured after 60 mins by microbeta counting method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 544.96, ALogP 7.67, HBA 3, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): O=c1cc(-c2ccc(Cl)cc2)c2ccc(O)cc2o1
InChIKey: KGFVYJVAJZNLDQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped-flow CO2 hydration assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 272.69, ALogP 3.82, HBA 3, HBD 1, PSA 50.44, QED 0.69
Compound (SMILES): C#CC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSC[C@@H]2NC(=O)[C@@H]3CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(N)=O)[C@@H](C)CC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](CCCC)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N3)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC2=O
InChIKey: VGTJQFOGILVMGH-UBIXYABXSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells at holding potential of -125 mV after 10 mins by patchxpress-based electrophysiology assay
Measurement: IC50 = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 3659.41
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3c(c2)Nc2nccnc2S3)CC1
InChIKey: MPYIWUJLKKLHNM-UHFFFAOYSA-N
Target: Intercellular adhesion molecule 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05362
Assay: Inhibition of ICAM1 (unknown origin)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 341.44, ALogP 2.35, HBA 6, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): COc1ccc(C(=O)Nc2cc(F)ccc2-c2nnn[nH]2)cc1
InChIKey: ZVXQRPZYMMVKOA-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by dynamic mass redistribution assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 313.29, ALogP 2.27, HBA 5, HBD 2, PSA 92.79, QED 0.77
Compound (SMILES): COc1ccc(CN(CCCCN)C[C@H]2Cc3ccccc3CN2)nc1
InChIKey: MTNLQQOYGGKPAT-HXUWFJFHSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 > 23000 nM (pChEMBL 4.638000011444092)
Descriptors: MW 354.5, ALogP 2.35, HBA 5, HBD 2, PSA 63.41, QED 0.68
Compound (SMILES): CC1=C(c2cccc(O)c2)C(c2ccc(OC[C@H](C)N3CC[C@H](C)C3)cc2)Oc2ccc(O)cc21
InChIKey: JPFFAEPFVTWVBI-ZWNGYIEMSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal dextran-treated FBS incubated for 4 hrs by SP1 and anti-ER rabbit monocolnal antibody based in-cell Western assay
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 471.6, ALogP 6.27, HBA 5, HBD 2, PSA 62.16, QED 0.44
Compound (SMILES): CNC(=O)[C@@H](NC(=O)c1ccc(-c2ccc(CSc3nc(C(F)(F)F)cc(=O)[nH]3)c(F)c2)o1)C(C)C
InChIKey: BQVYPCYXBYSWHV-IBGZPJMESA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of recombinant human full length MMP13 expressed in mouse NS0 cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 526.51, ALogP 3.98, HBA 6, HBD 3, PSA 117.09, QED 0.23
Compound (SMILES): Cc1ncc(C)n2nc(-c3ccc4nc(-c5cocn5)[nH]c4c3)nc12
InChIKey: LAOQNTYYSNQKNC-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of Ca2+/calmodulin-induced recombinant human full length N-terminal GST-tagged PDE10A1 expressed in baculovirus infected Sf9 cells using cAMP as substrate pretreated for 10 mins followed by substrate addition and measured after 40 mins by kinase-Glo luminescence assay
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 331.34, ALogP 2.94, HBA 7, HBD 1, PSA 97.79, QED 0.53
Compound (SMILES): COc1ccc(-c2noc(CC(=O)NCCCCCCCCCCC(=O)OC[C@H]3OC(O)[C@H](O)[C@@H](O)[C@H]3O)c2-c2ccc(OC)cc2)cc1
InChIKey: VBGOMOIZYKKPOK-RSPWDIESSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in appearance of oxidized TMPD using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 684.78, ALogP 3.54, HBA 12, HBD 5, PSA 190.04, QED 0.09
Compound (SMILES): CCCCOC(=O)c1cc(C)c(O)c(C)c1
InChIKey: VXJTZYNMBBIPSZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluor.ES2 Green from human ERalpha by TR-FRET competitive binding assay
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 222.28, ALogP 2.97, HBA 3, HBD 1, PSA 46.53, QED 0.63
Compound (SMILES): CC[C@@H](C(=O)Nc1ccc(C(=O)Nc2ccc(F)cc2N)nc1)c1ccccc1
InChIKey: GMTQIBOGHFJELF-QGZVFWFLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic peptide RHKKAc
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 392.43, ALogP 4.19, HBA 4, HBD 3, PSA 97.11, QED 0.55
Compound (SMILES): CC(C(=O)Nc1ccccn1)c1ccc(Nc2ccnc(C(F)(F)F)c2)cc1
InChIKey: YCNUTBPECSWNNM-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat brain FAAH using [3H]AEA as substrate after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 386.38, ALogP 4.98, HBA 4, HBD 2, PSA 66.91, QED 0.65
Compound (SMILES): CCOc1cc(C(C)(C)C)ccc1C1=NC(c2ccc(Cl)cc2)C(c2ccc(Cl)cc2)N1C(=O)N1CCN(CCCCC(=O)NO)CC1
InChIKey: MPNHUWUPQIWYOF-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Inhibition of MDM2 (unknown origin) preincubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 694.7, ALogP 7.65, HBA 6, HBD 2, PSA 97.71, QED 0.13
Compound (SMILES): Cl.O=C(NCC1C2CC3CC(C2)CC1C3)c1cc(CCCNCCCO)ccc1Cl
InChIKey: QWWWNISQWPOMOL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7 receptor expressed in HEK293 cells assessed as inhibition of BzATP-induced EtBr uptake after 2 hrs by fluorescence assay relative to control
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 419.01, ALogP 4.05, HBA 3, HBD 3, PSA 61.36, QED 0.5
Compound (SMILES): Cc1oc2c(c1C(=O)Oc1ccc(N)cc1)C(=O)c1ncccc1C2=O
InChIKey: VLVNMALSGHQSSE-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of recombinant human TDP2 using TY18 (alpha-[32P]-cordycepin-3'-labeled) as substrate after 15 mins by PAGE analysis
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 348.31, ALogP 2.56, HBA 7, HBD 1, PSA 112.49, QED 0.34
Compound (SMILES): Nc1ncnc2c1ncn2CC(=O)Nc1cccc(S(N)(=O)=O)c1
InChIKey: SDUJFXHRMDHTFH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 incubated for 15 mins by stopped flow CO2 hydrase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 347.36, ALogP -0.31, HBA 8, HBD 3, PSA 158.88, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1ncc(Oc2cccc(F)c2F)cc1O
InChIKey: CTRIOCMSHSAPNW-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of HIF-PHD2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 324.24, ALogP 1.67, HBA 5, HBD 3, PSA 108.75, QED 0.77
Compound (SMILES): CN1CCN(c2cccc3c2C[C@H](CN2CCC[C@H]4CCc5cccnc5[C@H]42)NC3)CC1
InChIKey: XIFOVNBYXGVAQJ-AIUHUKMKSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF-1alpha-induced calcium release preincubated for 25 mins followed by SDF-1alpha stimulation and measured for 90 secs by calcium flux assay
Measurement: IC50 = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 431.63, ALogP 3.25, HBA 5, HBD 1, PSA 34.64, QED 0.81
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2cc(OC)ccc12
InChIKey: DFMXKQPRTISWSY-JTQLQIEISA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of radioligand binding to human ERG expressed in HEK293 cell membranes by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.37, ALogP 2.18, HBA 6, HBD 3, PSA 93.29, QED 0.72
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N2CCN(Cc3ccccc3)C[C@H]2Cc2ccccc2)cc1
InChIKey: ZQMJRMGRRHWVKV-HSZRJFAPSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human transmembrane tumor-associated carbonic anhydrase 9 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 2639.1 nM (pChEMBL 5.579999923706055)
Descriptors: MW 449.58, ALogP 2.9, HBA 4, HBD 1, PSA 83.71, QED 0.63
Compound (SMILES): CCCc1cc(O)c(C(=O)NCC(=O)O)c2ncnn12.Cl
InChIKey: DBEPLAPEPBAGHI-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of human HIF-PHD2 assessed as reduction in HIF1-alpha binding to VBC complex using biotin-labeled HIF1-alpha peptide as substrate preincubated for 10 mins followed by human VBC complex addition in presence of 2-oxoglutarate by HTRF assay
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 278.27, ALogP 0.2, HBA 6, HBD 3, PSA 116.82, QED 0.72
Compound (SMILES): Cc1ncc(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](CO)c4ccccc4)cc32)[nH]1
InChIKey: CPLLVGAVDXMIQF-JZVSFUAJSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full length human PAK4 using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 388.43, ALogP 2.67, HBA 4, HBD 4, PSA 107.11, QED 0.5
Compound (SMILES): C=C1C(=O)N[C@@H](C)C(=O)N(C)[C@@H](C)C(=O)N[C@@H]([C@H](OC(=O)[C@@H](NC(=O)CC)[C@H](O)C(C)C)C(C)C)C(=O)N(C)[C@@H]([C@@H](C)OC)C(=O)O[C@H](C(C)C)[C@H](NC(C)=O)C(=O)O[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: IMXKHFILKMPFGB-ZWYWTTNJSA-N
Target: Guanine nucleotide binding protein q polypeptide (SINGLE PROTEIN), Cricetulus griseus
UniProt: Q3HR10
Assay: Inhibition of Gq-mediated signalling in CHOK1 cells stably expressing M1 muscarinic receptor assessed as inhibition of carbachol-induced IP1 production by HTRF assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 1002.17
Compound (SMILES): CC(C)c1ccc(OCCCCCCOc2cccc(/C=C3\N=C4SCCCN4C3=O)c2)cc1
InChIKey: CJLHKNXUDNKURG-QOMWVZHYSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q14330
Assay: Antagonist activity at recombinant human GPR18 expressed in CHO cells assessed as inhibition of delta9-THC-induced beta-arrestin recruitment preincubated for 60 mins followed by delta9-THC addition for 90 mins measured for 1 sec by luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.66, ALogP 6.5, HBA 5, HBD 0, PSA 51.13, QED 0.27
Compound (SMILES): NC(=O)c1csc(NC(=O)Cc2c[nH]c3ccccc23)c1
InChIKey: GYLCZHQOXILEQW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Binding affinity to NT647 dye labeled recombinant human IDO1 (1 to 403 residues) by microscale thermophoresis method
Measurement: Kd = 61500 nM (pChEMBL 4.210000038146973)
Descriptors: MW 299.36, ALogP 2.51, HBA 3, HBD 3, PSA 87.98, QED 0.69
Compound (SMILES): NCC(O)CNc1cc(N2CCc3ccccc3C2)nc2ccccc12
InChIKey: ZGKKREYJWMDTRZ-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of RSV Long fusion protein assessed as protection against virus induced cytopathic effect in infected human Hep2 cells after 5 days by CCK8 assay
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 348.45, ALogP 2.53, HBA 5, HBD 3, PSA 74.41, QED 0.66
Compound (SMILES): CCOC(=O)c1c(C)nc(NNC(=O)c2cccc3c(=O)c4ccccc4[nH]c23)nc1-c1ccc(OC)c(OC)c1
InChIKey: GCBFHVMTSRYNKE-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of PH domain lacking AKT1 (unknown origin) using Tamara-labeled GRPRTSSFAEG peptide as substrate after 90 mins by fluorescence polarization IMAP assay
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 553.58, ALogP 4.4, HBA 9, HBD 3, PSA 144.53, QED 0.14
Compound (SMILES): CSc1cccc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
InChIKey: XEHBGEBFRFTGDB-PMCHYTPCSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at recombinant human GPR40 expressed in HEK293 cells assessed as increase in IP1 accumulation measured after 60 mins in presence of 100% human serum by HTRF assay
Measurement: EC50 = 5174 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.6, ALogP 7.11, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc5ccccc5c4)ccc3o2)cc1)c1ccc2ccccc2c1
InChIKey: SNCAQORUCXTVRR-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 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 605.7, ALogP 7.4, HBA 6, HBD 2, PSA 118.37, QED 0.2
Compound (SMILES): Brc1ccc(-c2csc(N/N=C/c3ccc(N4CCCC4)cc3)n2)cc1
InChIKey: DKSCOUWBNXEPIX-LPYMAVHISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using tyramine hydrochloride as substrate after 30 mins by Amplex Red reagent based horseradish peroxidase enzyme-coupled fluorescence assay
Measurement: IC50 = 61338 nM (pChEMBL 4.210000038146973)
Descriptors: MW 427.37, ALogP 5.62, HBA 5, HBD 1, PSA 40.52, QED 0.42
Compound (SMILES): CCC(=O)c1c[nH]c(C(=O)OC)c1
InChIKey: GMDIDIYLWBUNEW-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Binding affinity to human BAZ2A (M1792 to L1905 residues) expressed in bacterial expression system by BROMOscan assay
Measurement: Kd = 100000 nM (pChEMBL 4)
Descriptors: MW 181.19, ALogP 1.39, HBA 3, HBD 1, PSA 59.16, QED 0.57
Compound (SMILES): CCO/N=C/[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UKPVFNBYYUWVEC-RDOPTFLASA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human SGLT2 expressed in CHO cells assessed as reduction in [14C]AMG uptake after 1 hr by microbeta counting method
Measurement: EC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 449.93, ALogP 2.87, HBA 7, HBD 3, PSA 100.74, QED 0.42
Compound (SMILES): O=C(O)CCc1ccc2[nH]c(-c3cccc(Br)c3)cc2c1
InChIKey: BWOSBFYXQXJNFR-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells after 24 hrs by NFAT-luciferase reporter gene assay
Measurement: EC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 344.21, ALogP 4.61, HBA 1, HBD 2, PSA 53.09, QED 0.73
Compound (SMILES): COc1ccccc1NC(=O)Nc1cnc(Nc2ccc(N3CCOCC3)cc2)nc1Oc1ccc(C)cc1OC
InChIKey: NRTJYFLABQKQBZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin) after 120 mins in presence of 33P-ATP
Measurement: IC50 = 5480 nM (pChEMBL 5.260000228881836)
Descriptors: MW 556.62, ALogP 5.82, HBA 9, HBD 3, PSA 119.1, QED 0.23
Compound (SMILES): CCOc1ccc(/C=N/NC(=O)C2=C(O)c3ccccc3S(=O)(=O)N2)cc1
InChIKey: RPWWYXZNUJAIKJ-YBFXNURJSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver mitochondria using p-tyramine as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins in presence of MAO-A inhibitor clorgyline by Amplex red dye-based fluorescence assay
Measurement: IC50 = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 387.42, ALogP 1.75, HBA 6, HBD 3, PSA 117.09, QED 0.53
Compound (SMILES): CC(=O)c1ccc(OCc2nc3ccc(Oc4cc(C)c(N)c(C)c4)cc3n2C)cc1.Cl.Cl
InChIKey: ZSNSPONZGQLYFC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at recombinant human GAL4-DBD fused PPARgamma LBD expressed in COS7 cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 415.49, ALogP 5.35, HBA 6, HBD 1, PSA 79.37, QED 0.34
Compound (SMILES): CC(C)c1nc2c(N3CCNCC3)ccnc2n1CCc1cccc(Cl)c1
InChIKey: LFVPNNRGWXXMPD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5HT6R expressed in HEK293 cell membranes after 1 hr by microbeta counting method
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 383.93, ALogP 3.86, HBA 5, HBD 1, PSA 45.98, QED 0.73
Compound (SMILES): O=C1S/C(=C\c2ccc3c(cnn3Cc3ccc(Cl)cc3C(F)(F)F)c2)C(=O)N1[C@@H]1CCNC[C@H]1F
InChIKey: PDYXJCQUFQXOJK-HGGCSDQNSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Antagonist activity at His6-tagged ERRalpha LBD (unknown origin) assessed as inhibition of GST-tagged SRC-2 co-activator peptide recruitment after 18 hrs by TR-FRET assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 538.95, ALogP 5.49, HBA 6, HBD 1, PSA 67.23, QED 0.35
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@H](CS)NC(=O)CNC1=O
InChIKey: DEXQHTJHBCZNDC-DCAQKATOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Binding affinity to human integrin alphaVbeta3 receptor using acetyl-CisoDGRCGVRSSSRTPSDKY-bio probe and streptavidin-peroxidase conjugate incubated for 3 hrs by competitive binding assay
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 545.58, ALogP -5.53, HBA 9, HBD 11, PSA 273.8, QED 0.07
Compound (SMILES): Oc1ccc2ccccc2c1/C=N/NC(=S)NC1CCN(Cc2ccccc2)CC1
InChIKey: RDBRSAOTHJRFPX-PCLIKHOPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition measured for 5 mins by UV spectrophotometric analysis
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 418.57, ALogP 4.01, HBA 4, HBD 3, PSA 59.89, QED 0.33
Compound (SMILES): Cc1ccn2nc([C@H](C)Nc3ncnc4[nH]cc(-c5cccc(NS(C)(=O)=O)c5)c34)n(-c3ccccc3)c(=O)c12
InChIKey: YQGHFKNCOZCKKN-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal His-tagged full length p110delta/recombinant human full length p85alpha using PIP2 as substrate preincubated for 30 mins followed by substrate addition by HTRF assay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 554.64, ALogP 4.28, HBA 9, HBD 3, PSA 139.07, QED 0.27
Compound (SMILES): O=[N+]([O-])c1cccc(-c2ccccc2S(=O)(=O)Nc2ccc(C3(O)CSC(=S)N3Cc3cccnc3)cc2)c1
InChIKey: TXAXSJGPDFVQHC-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: Activation of N-terminal His -tagged human PKM2 expressed in Escherichia coli BL21 using PEP as substrate measured at 30 secs intervals for between 3 and 6 mins by fluorescent pyruvate kinase-lactate dehydrogenase coupled assay
Measurement: AC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 578.7, ALogP 5.14, HBA 8, HBD 2, PSA 125.67, QED 0.17
Compound (SMILES): COc1ncc(N2CCOCC2)cc1S(=O)(=O)Nc1ccnc(-c2ccc(CN3CCCC3C)cc2F)c1
InChIKey: CKIPKPVQEPYWRJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of GST-tagged PI3Kgamma PH domain (unknown origin) using PIP2 as subtrate after 1 hr in presence of biotin-labeled PIP3 by TR-FRET assay
Measurement: IC50 <= 10000 nM (pChEMBL 5)
Descriptors: MW 541.65, ALogP 3.91, HBA 8, HBD 1, PSA 96.89, QED 0.46
Compound (SMILES): CO[C@H]1Cc2ccccc2C2(CCC(N3CCN(C4CCCCC4)CC3)CC2)O1
InChIKey: MIPCEALSEKXIDY-FHLAJEGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 398.59, ALogP 4.32, HBA 4, HBD 0, PSA 24.94, QED 0.76
Compound (SMILES): Cc1cc(-c2ccc3cn[nH]c3c2)ccc1O
InChIKey: URQLCQCFBLANFI-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant human His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus expression system using Tyr 04 as substrate measured after 1 hr by Z'-LYTE assay
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 224.26, ALogP 3.24, HBA 2, HBD 2, PSA 48.91, QED 0.67
Compound (SMILES): CC(=O)OC[C@]1(C)C(=O)CC[C@@]2(C)[C@H](C/C=C3/C(=O)OC[C@@H]3O[Si](C)(C)C(C)(C)C)[C@@]3(CC[C@@H]21)CO3
InChIKey: KHPKUNRFOODLLZ-DIBUFECGSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IFNgamma-stimulated STAT3 activation in human AD293 cells incubated with IFNgamma for 16 hrs followed by compound addition measured after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 520.74
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC1CCN(Cc2c[nH]c3cc(Cl)ccc23)CC1
InChIKey: QYCWMRPJGWWCRK-QFIPXVFZSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to human recombinant N-terminal His6-tagged SOS1 (564 to 1049 residues) expressed in BL21-RIL Escherichia coli assessed as SOS1-RAS complex formation by measuring exchange of GTP to BODIPY-GDP measured every 3 secs for 30 mins by fluorescence polarization assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 449.99, ALogP 3.95, HBA 3, HBD 4, PSA 89.94, QED 0.36
Compound (SMILES): O=C(CCCCC1CCSS1)NCc1cn(CCCOc2ccc3cc(-c4ccc(Cl)cc4)c(=O)oc3c2)nn1
InChIKey: FADJKJHHDDWRAZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 599.18, ALogP 6.5, HBA 9, HBD 1, PSA 99.25, QED 0.11
Compound (SMILES): O=C(Cc1ccc(-c2ccccc2)cc1)Nc1cnc(-n2cccn2)nc1O
InChIKey: IVVGUPBQCNZMHZ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG- tagged full length HIF-PHD2 (unknown origin) expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL as substrate preincubated for 30 mins followed by substrate addition measured after 2 hrs by LANCE assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 371.4, ALogP 3.22, HBA 6, HBD 2, PSA 92.93, QED 0.56
Compound (SMILES): CCS(=O)(=O)c1ccc(CC(N)=O)cc1
InChIKey: CNRLIULTVMCMSV-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to His-zz-tagged RORgammat (unknown origin) after 45 mins by MS reporter assay
Measurement: IC50 > 500000 nM (pChEMBL 3.3010001182556152)
Descriptors: MW 227.28, ALogP 0.51, HBA 3, HBD 1, PSA 77.23, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: GNQVBKWKRTWDDR-PUIZYEDGSA-N
Target: Adenomatous polyposis coli protein (SINGLE PROTEIN), Homo sapiens
UniProt: P25054
Assay: Binding affinity to APC protein (303 to 739 residues) (unknown origin) incubated for 60 mins followed by probe addition and measured after 60 mins by competitive fluorescence polarization assay
Measurement: Kd = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 927.97, ALogP -2.07, HBA 13, HBD 12, PSA 393.94, QED 0.04
Compound (SMILES): Cc1c2c(nn1-c1ccc(/C=N/NC(=S)Nc3ccc(F)cc3)cc1)-c1ccccc1S(=O)(=O)N2C
InChIKey: CXBBSVWQZBNQDG-JFLMPSFJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAOA pre-incubated for 10 mins before p-tyramine substrate addition and measured after 10 mins by amplex red reagent-based microplate fluorescence reader analysis
Measurement: IC50 = 30200 nM (pChEMBL 4.519999980926514)
Descriptors: MW 520.62, ALogP 4.45, HBA 6, HBD 2, PSA 91.62, QED 0.23
Compound (SMILES): Cc1cc(C)nc(SCC(=O)Nc2cccc(COc3ccc(NC(=O)C4CCCN4)cc3)c2)n1
InChIKey: ZNYWGMBLRULQHE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant His-tagged SIRT2 (56 to 356 residues) (unknown origin) expressed in Escherichia coli Transetta(DE3) using AcIQF as substrate preincubated for 30 mins followed by substrate and NAD+ addition measured after 2 hrs by fluorescence assay
Measurement: IC50 = 41300 nM (pChEMBL 4.380000114440918)
Descriptors: MW 491.62, ALogP 4.09, HBA 7, HBD 3, PSA 105.24, QED 0.31
Compound (SMILES): CC(C)C[C@H](N)C(=O)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: YLOJPCMXCBVFGR-HNNXBMFYSA-N
Target: Leucine--tRNA ligase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2J5
Assay: Inhibition of human LeuRS assessed as reduction in ATP consumption
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 320.41, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.88
Compound (SMILES): O=c1c(OCc2ccncc2)coc2cccc(CC3CCCCC3)c12
InChIKey: JBPSRYICUAAIBN-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of mouse IL-5-induced cell proliferation in mouse Y16 cells after 48 hrs by WST-1 assay relative to control
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 349.43, ALogP 4.89, HBA 4, HBD 0, PSA 52.33, QED 0.66
Compound (SMILES): Cc1cc(=O)oc2cc(OCCCn3cc(CNC(=O)CCCCC4CCSS4)nn3)ccc12
InChIKey: JOGJHTJZUVAOKN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate pretreated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 502.66, ALogP 4.49, HBA 9, HBD 1, PSA 99.25, QED 0.22
Compound (SMILES): CC[C@H]1[C@@H](O)[C@@H]2[C@H](CC[C@]3(C)[C@@H]([C@H](C)CCNC(=O)OCc4ccccc4)CC[C@@H]23)[C@@]2(C)CC[C@@H](O)C[C@@H]12
InChIKey: MYWXHVJOTPPYFD-DBFJMCCSSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at recombinant human GST-tagged FXR LBD (193 to 472 residues) expressed in baculovirus-infected insect cells assessed as recruitment of biotinylated SRC1 peptide measured after 1 hr by Alphascreen assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 525.77, ALogP 6.57, HBA 4, HBD 3, PSA 78.79, QED 0.38
Compound (SMILES): NCCCCN(C[C@H]1Cc2ccccc2CN1)[C@H]1CCOc2cccnc21
InChIKey: CVDOOUAVJKFFGB-UXHICEINSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human CCRF-CEM cells assessed as inhibition of SDF1alpha-induced calcium flux pretreated for 25 mins followed by SDF1alpha addition measured for 90 secs by calcium dye-based fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 366.51, ALogP 2.66, HBA 5, HBD 2, PSA 63.41, QED 0.74
Compound (SMILES): O=C(CCC(=O)NCCCC(=O)Nc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCCCCC(=O)N1CCN(c2nc(N3CCOCC3)nc(-n3c(C(F)F)nc4ccccc43)n2)CC1
InChIKey: PHHAZFHFVCBWPW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate after 1 hr by Kinase-Glo luminescent kinase assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 970.01, ALogP 2.03, HBA 16, HBD 4, PSA 263.36, QED 0.08
Compound (SMILES): CNc1nc(C)c2cc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4F)c3)cc(OCC3CCOC3)c2n1
InChIKey: SSQLNSGGUMJLAL-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate by Kinase-Glo assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 571.61, ALogP 4.54, HBA 9, HBD 2, PSA 124.56, QED 0.3
Compound (SMILES): CC(C)(C)[C@@H](CO)NC(=O)c1nn(-c2cnccn2)c2c1C[C@@H]1C[C@H]21
InChIKey: TVCYLBQVKJBKGA-GMXVVIOVSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at recombinant human CB2 receptor expressed in HEK293 cells assessed as increase in beta arrestin recruitment measured after 2 to 3 hrs by PathHunter assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 341.42, ALogP 1.46, HBA 6, HBD 2, PSA 92.93, QED 0.88
Compound (SMILES): Cl.O=C1NC2CN(Cc3ccccc3)CCC2C(=O)N1O
InChIKey: PTNLCANEHBSBCR-UHFFFAOYSA-N
Target: Gag-Pol polyprotein (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04585
Assay: Inhibition of polymerase activity of recombinant HIV1 reverse polymerase assessed as reduction in extension of an 18 nucleotide DNA primer using template/primer and dNTPs incubated for 30 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 275.31, ALogP 0.82, HBA 4, HBD 2, PSA 72.88, QED 0.78
Compound (SMILES): Cc1ccc(CNC(=O)c2cccc(C(C)Oc3ccnc(NN4CCCCC4)c3)c2)cc1
InChIKey: DYZINFGCPAROKK-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase ROS (SINGLE PROTEIN), Homo sapiens
UniProt: P08922
Assay: Inhibition of recombinant human GST-tagged ROS1 expressed in baculovirus expression system by Z'LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.58, ALogP 5.27, HBA 5, HBD 2, PSA 66.49, QED 0.5
Compound (SMILES): C[C@@H]1CCc2c(cc(Br)c(F)c2Br)N1C=O
InChIKey: ZZLQPWXVZCPUGC-ZCFIWIBFSA-N
Target: Rap guanine nucleotide exchange factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O95398
Assay: Inhibition of recombinant human GST-tagged EPAC1 (149 to 881 residues) expressed in Escherichia coli Rosetta 2(DE3) assessed as reduction in guanine nucleotide exchange activity using BODIPY-labeled GDP loaded Rap1A by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 351.01, ALogP 3.65, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): Cc1ccc2nc([C@H](CC3CCN(CC(C)C)CC3)N3C(=O)CN(c4ccc(Oc5ccccc5)cc4)C3=O)n(C)c2c1
InChIKey: PATGMJSXLAKCMY-YTTGMZPUSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GST-tagged FXR LBD (unknown origin) assessed as inhibition of GW4064-induced fluorecein-labeled SRC2-2 coactivator recruitment by Lanthascreen TR-FRET assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 579.75, ALogP 6.94, HBA 6, HBD 0, PSA 70.91, QED 0.2
Compound (SMILES): Cc1c(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)oc2cc3occ(-c4ccc(F)cc4)c3cc12
InChIKey: BDIGJIZOARHADV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by stopped flow CO2 hydration method
Measurement: Ki = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 506.51, ALogP 4.48, HBA 6, HBD 2, PSA 132.61, QED 0.34