lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(CN2CCc3c(cc(Cn4cnn(C)c4=N)cc3-c3ccc(F)cc3C)C2=O)cc(OC)c1
InChIKey: DPAOKXUQYUWDHZ-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Competitive inhibition of human N-terminal His6-SUMO tagged WDR5 (22 to 334 residues) expressed in Escherichia coli BL21-Gold(DE3) cells using 10-mer-Thr-FAM peptide as substrate after 1 hr by TR-FRET assay
Measurement: Kd = 0.023 nM (pChEMBL 10.640000343322754)
Descriptors: MW 515.59, ALogP 4.08, HBA 7, HBD 1, PSA 85.37, QED 0.4
Compound (SMILES): CC(C)c1ccccc1-c1cnc2c(c1C(O)c1ccc(Cl)cc1)c(=O)n(CCCO)c(=O)n2C
InChIKey: BUQKLPVTAJIHLS-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 (unknown origin) expressed in HEK293/TREx cells assessed as reduction in intracellular calcium level measured for 3 mins by fluo4 dye-based fluorescence assay
Measurement: IC50 >= 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 493.99, ALogP 4, HBA 7, HBD 2, PSA 97.35, QED 0.41
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2cccc(N(C)C)c2)c(OCc2ccccc2)cc1O
InChIKey: FBRZFDLCNISXSA-CCEZHUSRSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 413.52, ALogP 5.66, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2cccnc2)cc1
InChIKey: UHNZLCNPGLWLLN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 407.52, ALogP 4.29, HBA 7, HBD 0, PSA 82.79, QED 0.39
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2ccccc2Cl)cc1
InChIKey: WZSHJUCFIGVPBG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 440.98, ALogP 5.54, HBA 6, HBD 0, PSA 69.9, QED 0.33
Compound (SMILES): Cc1cnc(NC(=O)CCCOc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIKey: VUTNOZRLPFCRAA-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 378.8, ALogP 4.92, HBA 4, HBD 1, PSA 51.22, QED 0.73
Compound (SMILES): O=C(Cn1c(=O)c(-c2ccccc2)nc2ccccc21)NS(=O)(=O)C(F)(F)F
InChIKey: OYSPPBVYFPHNLG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Wistar rat lens ALR2 using L-glyceraldehyde as substrate preincubated for 10 mins followed by substrate addition and measured for 4 mins by spectrophotometric method
Measurement: IC50 = 75190 nM (pChEMBL 4.119999885559082)
Descriptors: MW 411.36, ALogP 2.03, HBA 6, HBD 1, PSA 98.13, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(C(N)=O)nc3cc(CN4CCOCC4)sc23)c(F)c1
InChIKey: WWFYWRQCGULZGS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Negative allosteric modulation of rat mGlu2R expressed in HEK293 cells co-expressing Galpha15 assessed as decrease in glutamate-induced calcium mobilization preincubated for 2.3 mins followed by glutamate addition and measured after 1.7 mins by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 1413 nM (pChEMBL 5.849999904632568)
Descriptors: MW 401.46, ALogP 3.04, HBA 6, HBD 1, PSA 77.68, QED 0.71
Compound (SMILES): CC(=O)NCCCC[C@](C)(NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: AJCFNMZCMUXJPX-KKNIJCEQSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1795.08
Compound (SMILES): COc1ccc(/C=N/Nc2nc(-c3ccc(F)cc3)cs2)cc1Br
InChIKey: WXMQGAUBPHQWQO-AWQFTUOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis LeuRS expressed in Escherichia coli Rosetta (DE3) cells incubated for 30 mins followed by incubation with ATP, leucine, tRNA, iPPase for 10 mins and measured after 30 mins by BIOMOL Green reagent based plate reader analysis
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 406.28, ALogP 5.17, HBA 5, HBD 1, PSA 46.51, QED 0.47
Compound (SMILES): COc1ccc(F)cc1-c1cccc(C2(c3ccccc3)N=C(N)N(C)C2=O)c1
InChIKey: LEDJECMVYCHWLV-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using Rh-EVNLDAEFK-quencher as substrate measured after 90 mins by FRET assay
Measurement: IC50 = 173.5 nM (pChEMBL 6.760000228881836)
Descriptors: MW 389.43, ALogP 3.53, HBA 4, HBD 1, PSA 67.92, QED 0.74
Compound (SMILES): CN(C)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4occc(=O)c4c3)c2)cc1
InChIKey: VWORGHXQEOCTBP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 457.49, ALogP 4.13, HBA 6, HBD 2, PSA 100.88, QED 0.43
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ODYGWRVPQYVPCN-VMHRXLJSSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 2858.51
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)NCc2cn(CCc3ccccc3)nn2)C[C@H](N)[C@H]1NC(C)=O
InChIKey: UVQVYAJDYQKKTD-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus (A/goose/Guangdong/SH7/2013(H5N1)) Neuraminidase N1 preincubated for 10 mins followed by MUNANA substrate addition and measured after 40 mins by fluorescence method
Measurement: IC50 = 4050 nM (pChEMBL 5.389999866485596)
Descriptors: MW 468.6, ALogP 1.87, HBA 7, HBD 3, PSA 124.16, QED 0.46
Compound (SMILES): COc1ccc(-c2nc(C(=O)NCCCN3CCOCC3)cc3c2[nH]c2ccccc23)cc1OC
InChIKey: QPEGLQNCUNZLHA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 474.56, ALogP 3.85, HBA 6, HBD 2, PSA 88.71, QED 0.38
Compound (SMILES): C=CCN1CC#CCN(NC(=O)[C@H](C)N)C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](C(N)=O)CCC1
InChIKey: DRMDYBWSCTZRNR-WTBDQHARSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125]-Tyr-Bpa-Ala-Hexarelin from CD36 in Sprague-Dawley rat heart membranes incubated for 60 mins
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 941.11, ALogP 1.17, HBA 9, HBD 10, PSA 281.77, QED 0.07
Compound (SMILES): O=C(NC1CC1)C(=O)C(Cc1ccccc1)NC(=O)[C@H]1CCC(=O)N1Cc1ccccc1
InChIKey: MMLDHJRGTZHNHV-BPGUCPLFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of Cal1 (unknown origin)
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 433.51, ALogP 1.75, HBA 4, HBD 2, PSA 95.58, QED 0.59
Compound (SMILES): CC(C)COc1ncc(-c2cn(C)c3nc(C(=O)NS(C)(=O)=O)ccc23)cc1Cl
InChIKey: KRCODUHLWRITJY-UHFFFAOYSA-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 after 600 secs at -60 mV holding potential by ion works barracuda population patch clamp method
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 436.92, ALogP 3.01, HBA 7, HBD 1, PSA 103.18, QED 0.64
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cccnc3)c(O)cc2Br)C1=O
InChIKey: WATLDEWGHGQKSH-UUASQNMZSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 421.27, ALogP 3.79, HBA 6, HBD 1, PSA 79.73, QED 0.76
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(CC(=O)Nc5ccc(C(F)(F)F)nn5)cc4)c12)CCC3
InChIKey: GVGIRIHGUOBPDM-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 453.43, ALogP 3.48, HBA 7, HBD 2, PSA 111.61, QED 0.49
Compound (SMILES): CC1(C)O[C@H]2O[C@H](CNCCCCCCCCn3c(-c4ccccc4)nc(-c4ccccc4)c3-c3ccccc3)[C@H](O)[C@H]2O1
InChIKey: SGRZHAGDQDRODT-WTLDFPPESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in Swiss mouse brain using acetylthiocholine iodide as substrate incubated for 10 mins followed by substrate addition and measured after 10 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.78, ALogP 7.05, HBA 7, HBD 2, PSA 77.77, QED 0.15
Compound (SMILES): CNC(=O)c1cnc2c(OC)cccc2c1
InChIKey: CSAXELJAORUVBH-UHFFFAOYSA-N
Target: Hematopoietic prostaglandin D synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O60760
Assay: Inhibition of full-length human His6-tagged HPGDS expressed in Escherichia coli BL21 (DE3) using PGH2 as substrate measured after 90 to 120 secs by RapidFire high-throughput mass spectrometry assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 216.24, ALogP 1.6, HBA 3, HBD 1, PSA 51.22, QED 0.83
Compound (SMILES): C=CCCn1cc(-c2cc(C(=O)N3CCOCC3)cc3c2ncn3C)c2cc[nH]c2c1=O
InChIKey: XJRUWGFZGQNPPD-UHFFFAOYSA-N
Target: Transcription initiation factor TFIID subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21675
Assay: Inhibition of recombinant His-tagged TAF1 bromodomain 1 (unknown origin) after 10 mins by TR-FRET assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.5, ALogP 2.93, HBA 6, HBD 1, PSA 85.15, QED 0.49
Compound (SMILES): CC1CN(Cc2cccc(Cl)c2Cl)CC(C)O1
InChIKey: JSDZFJRGMMYSSX-UHFFFAOYSA-N
Target: Cytochrome P450 2A13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16696
Assay: Binding affinity to full length recombinant truncated non-catalytic N-terminal transmembrane helix containing C-terminal 4xHis tagged human CYP2A13dH expressed in Escherichia coli by HTS assay
Measurement: Kd = 37700 nM (pChEMBL 4.420000076293945)
Descriptors: MW 274.19, ALogP 3.6, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1=C(C2CCCCC2)[C@H](c2ccc(OCCN3CC(CF)C3)cc2)Oc2ccc(O)cc21
InChIKey: BZHXSUVQOHIELQ-NDEPHWFRSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells after 4 hrs by FITC/Hoechst 33342 staining based immunofluorescence imaging analysis
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 451.58, ALogP 6.16, HBA 4, HBD 1, PSA 41.93, QED 0.55
Compound (SMILES): Nc1ncc(N2CCN(c3ccccc3Cl)CC2)c(N)n1
InChIKey: NNIGIVZLOKIULW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR expressed in Escherichia coli BL21 competent cells using DHF as substrate preincubated for 15 mins followed by substrate and NADPH addition and measured after 60 mins by resazurin dye based diaphorase-coupled assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.79, ALogP 1.62, HBA 6, HBD 2, PSA 84.3, QED 0.88
Compound (SMILES): CCN(CC)CCCNc1nc(/C=C/c2ccc(F)c(F)c2)nc2ccccc12
InChIKey: WDLSKBJCJQWXEB-ACCUITESSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) using TAMRA-Src-tide as substrate measured after 1 hr in presence of ATP at its Km concentration by IMAP-FP assay
Measurement: IC50 = 7580 nM (pChEMBL 5.119999885559082)
Descriptors: MW 396.49, ALogP 5.22, HBA 4, HBD 1, PSA 41.05, QED 0.5
Compound (SMILES): NCCNC(=O)c1cc([N+](=O)[O-])cc2ccc(-c3ccccc3)nc12
InChIKey: JAKQLWXRJSJHHS-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of recombinant human NQO2 expressed in Escherichia coli BL21 (DE3) using DCPIP as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 336.35, ALogP 2.5, HBA 5, HBD 2, PSA 111.15, QED 0.55
Compound (SMILES): CC(C)CNC(=O)c1nn(C)cc1NC(=O)c1cccc(-c2ccnc(NCC3CC3)c2)n1
InChIKey: CESFWEWKWQTHQY-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of human recombinant N-terminal GST-tagged full-length IRAK4 expressed in baculovirus infected Sf9 insect cells using 5FAM-RKRQGSVRRRVH-COOH as substrate in presence of ATP by IMAP fluorescence polarization assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 3.34, HBA 7, HBD 3, PSA 113.83, QED 0.46
Compound (SMILES): CCN(C(=O)c1ccc(-c2cnn(C)c2)c(F)c1)[C@@H]1CCN(C#N)C1
InChIKey: OGQFBZBTRWAMFW-OAHLLOKOSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 341.39, ALogP 2.24, HBA 5, HBD 0, PSA 65.16, QED 0.8
Compound (SMILES): CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]2CC[C@]2(C)c4c(C)nc5[nH]c6ccccc6c5c4C[C@@H]32)C1
InChIKey: IGJWLIDSQFWCMV-ULIGZWSQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of R1881 induced-AR transcriptional activity in AR-positive human 22Rv1 cells harboring ARE14 construct after 24 hrs by luciferase assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 468.64, ALogP 6.93, HBA 3, HBD 1, PSA 54.98, QED 0.31
Compound (SMILES): COC(=O)[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)c1ccccc1)C(C)C
InChIKey: MEPWQULMWNZPTQ-LEWJYISDSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Antagonist activity against FPR1 in human neutrophils assessed as calcium mobilization preincubated for 30 mins followed by fMLF addition and measured for 5 sec for 240 sec by fluorometry
Measurement: IC50 = 25300 nM (pChEMBL 4.599999904632568)
Descriptors: MW 421.5, ALogP 2.82, HBA 4, HBD 3, PSA 100.29, QED 0.49
Compound (SMILES): C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
InChIKey: CLBOINXYHCGVSR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of recombinant human N-terminal His6-tagged ITK (352 to 617 residues) expressed in baculovirus infected Sf21 insect cells using STK substrate by HTRF assay
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 596.7, ALogP 3.42, HBA 10, HBD 3, PSA 144.5, QED 0.26
Compound (SMILES): Cc1cccc(CNCC2CCN(Cc3c(Cl)cccc3Cl)CC2)c1
InChIKey: UZICESNXKZSHPK-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.36, ALogP 5.3, HBA 2, HBD 1, PSA 15.27, QED 0.73
Compound (SMILES): CCCCCCCCCCCCNC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: MYNFAHDYUSQIKK-PMERELPUSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human N-terminal His6-tagged/SUMO-fused SIRT2 (38 to 356 residues) expressed in Escherichia coli BL21 assessed as reduction in deacetylase activity using acetylated H3K9 as substrate preincubated for 15 mins followed by substrate addition and measured after 6 mins by UV-HPLC analysis
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 582.86, ALogP 7.48, HBA 4, HBD 4, PSA 91.49, QED 0.09
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCN=C=S)cc3F)nc2n1C1CCCC1
InChIKey: VMUNFCCUFVSDMF-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of recombinant full-length human CDK9/cyclinT1 using KTFCGTPEYLAPEVRREPRILSEEEQEMFRDFDYIADWC peptide as substrate measured after 40 mins in presence of [gamma33P]ATP by scintillation counting method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.61, ALogP 4.35, HBA 8, HBD 2, PSA 104.51, QED 0.25
Compound (SMILES): COc1ccc(CNCC2CCN(Cc3ccccc3Cl)CC2)cc1
InChIKey: QEALCJPEKKTIKF-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Displacement of [125I]-CXCL12 from human CXCR4 receptor expressed in HEK293T cell membranes after 2 hrs by scintillation counting analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 358.91, ALogP 4.35, HBA 3, HBD 1, PSA 24.5, QED 0.8
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@H](C)C(=O)O)c3)CC2)c1
InChIKey: HIZJLJKRIIOELO-YEPDHIAXSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 440.56, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): O=C(Nc1nnc(C2CCCCC2)o1)c1cccc(C(F)(F)F)c1
InChIKey: PWKZFEGKFAVSJX-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of human AC1 expressed in HEK293 cells assessed as decrease in A23187-stimulated cAMP accumulation preincubated for 30 mins followed by A23187 stimulation and measured after 1 hr by fluorescence assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 339.32, ALogP 4.39, HBA 4, HBD 1, PSA 68.02, QED 0.9
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)CC(CC)CC)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: YYPVNXPFSJDVAO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 570.2, ALogP 7.28, HBA 5, HBD 3, PSA 84.22, QED 0.17
Compound (SMILES): O=C(NCc1ccccn1)c1coc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: JDDJEPIZDNCRPY-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 11073 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.42, ALogP 2.21, HBA 6, HBD 3, PSA 108.73, QED 0.41
Compound (SMILES): N.N.N.N.Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)OP(=O)(O)O)[C@H]2OC3(CCCCC3)O[C@H]21
InChIKey: AKBRTCIGLUNYMV-ORWCUUFYSA-N
Target: P2X purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBL9
Assay: Antagonist activity at human P2X2R transfected in human 1321N1 cells assessed as inhibition of ATP-induced calcium influx
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 585.34, ALogP 1.2, HBA 13, HBD 5, PSA 247.9, QED 0.27
Compound (SMILES): COc1cccc(-c2ccccc2O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2NC(C)=O)c1
InChIKey: VCCCGCKHNKBVSS-YMQHIKHWSA-N
Target: Type 1 fimbrin D-mannose specific adhesin (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P08191
Assay: Inhibition of Escherichia coli C-terminal 6x-His-tagged biotinylated FmlH lectin domain expressed in Escherichia coli periplasm assessed as reduction in binding to desialylated bovine submaxillary mucin after 1 hr by ELISA
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 403.43, ALogP 0.68, HBA 7, HBD 4, PSA 117.48, QED 0.56
Compound (SMILES): O=C(N1CC[C@@]2(S(=O)(=O)c3ccc(F)cc3)c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3CC[C@@H]12)C1(O)CCS(=O)(=O)CC1
InChIKey: ONXFNBOZJKXCNC-ZJSXRUAMSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in CD3 and CD28-stimulated human whole blood assessed as reduction in IL17A production incubated for 1 hr before CD3 and CD28 stimulation for 20 hrs by AlphaLISA method
Measurement: EC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 675.62, ALogP 4.27, HBA 6, HBD 1, PSA 108.82, QED 0.38
Compound (SMILES): Cc1nc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccc(F)cc3F)CC2)cs1
InChIKey: VEMQXARBPOGVDR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 454.5, ALogP 4.9, HBA 6, HBD 1, PSA 78.25, QED 0.59
Compound (SMILES): O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JYZIJKQXWHYNRU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-Pentazocine from sigma 1 receptor (unknown origin) expressed in HEK293T cell membranes
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 389.33, ALogP 4.56, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): Clc1ccccc1Cc1cc2c(nn1)CCNCC2
InChIKey: BLIFDCIRZMVZIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [3H]-mesulergine from recombinant human 5-HT2C receptor transfected in Swiss mouse 3T3 cells after 150 mins by scintillation proximity assay
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 273.77, ALogP 2.41, HBA 3, HBD 1, PSA 37.81, QED 0.91
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1ccc(NC(=O)[C@H](Cc2cccs2)NC(=O)C2CCCCC2)cc1
InChIKey: GYBDLLAQLZPUFH-NRFANRHFSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 491.68, ALogP 4.07, HBA 5, HBD 3, PSA 104.37, QED 0.52
Compound (SMILES): O=C(O)c1cc(SCCc2ccccc2)ccc1NS(=O)(=O)c1cccs1
InChIKey: FQOYUYHOZUKJQY-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of N-terminal His6-tagged human Mcl1 expressed in Escherichia coli Rosetta2 DE3 by fluorescent labeled Flu-Bid peptide based fluorescence polarization assay
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 419.55, ALogP 4.58, HBA 5, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): Cc1cc(Cl)ccc1OCc1nnc(-c2ccccc2C(F)(F)F)o1
InChIKey: XGMAIRCMEBWJBQ-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP-fused ANO1 (unknown origin) expressed in FRT cells after 20 mins by fluorescence quenching method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 368.74, ALogP 5.3, HBA 4, HBD 0, PSA 48.15, QED 0.63
Compound (SMILES): COc1cc(Cl)ccc1S(=O)(=O)Nc1ccc2c3c(cccc13)C(=O)N2C
InChIKey: RRRLIZYBHZKJOK-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of tetra-acetylated histone H4 peptide (1-21) from recombinant human N-terminal His-tagged BRD4 BD1 (44 to 170 residues) expressed in Escherichia coli incubated for 30 mins followed by further incubation with tetra-acetylated histone H4 peptide (1-21) for 30 mins by Alphascreen assay
Measurement: IC50 = 299.3 nM (pChEMBL 6.519999980926514)
Descriptors: MW 402.86, ALogP 3.89, HBA 4, HBD 1, PSA 75.71, QED 0.72
Compound (SMILES): N#C/C(C(=O)N1CCCOC1)=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1
InChIKey: ZLBRPUHFILZZAL-XFXZXTDPSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of FTO (unknown origin) assessed as reduction in demethylation by measuring N6-mA and A level incubated for 2 hrs by HPLC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 335.27, ALogP 1.01, HBA 8, HBD 3, PSA 157.16, QED 0.18
Compound (SMILES): CC#CCOC(=O)Cc1c(C)nc(CCCC)n(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c1=O
InChIKey: CBIHCXRPTVTWRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARgamma
Measurement: EC50 = 2530 nM (pChEMBL 5.599999904632568)
Descriptors: MW 526.59, ALogP 4.06, HBA 8, HBD 1, PSA 120.08, QED 0.24
Compound (SMILES): N[C@H](Cc1c[nH]c2ccccc12)C(=O)N/N=C/c1ccc2nccnc2c1
InChIKey: FGYHLIHEFHCMPP-FVWOBLMASA-N
Target: Rho guanine nucleotide exchange factor 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZN5
Assay: Inhibition of human LARG (765 to 1138 residues) RhoGEF binding to human full length RhoA (1 to 193 residues)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.41, ALogP 2.13, HBA 5, HBD 3, PSA 109.05, QED 0.37
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc(C2CC2)c(-c2ccc3c(c2)OCC(C)(C)COc2cc(-c4[nH]c([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)nc4C4CC4)ccc2-3)[nH]1)C(C)C
InChIKey: HXTBZFYJZJFDMA-KEAHXZLPSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1b infected in human HuH7.5/Con1/SG-Neo(I)-hRluc2aUb cells assessed as inhibition of replicon levels incubated for 72 hrs by luciferase reporter gene assay
Measurement: IC50 = 0.115 nM (pChEMBL 9.9399995803833)
Descriptors: MW 919.14, ALogP 8.77, HBA 10, HBD 4, PSA 193.1, QED 0.11
Compound (SMILES): C[C@@H]1Cc2c(CO)ccc(O)c2C(=O)O1
InChIKey: OALPOISXSLLKCP-ZCFIWIBFSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA using kynuramine as substrate incubated for 10 mins by UPLC-ESI-MS/MS analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.21, ALogP 0.99, HBA 4, HBD 2, PSA 66.76, QED 0.68
Compound (SMILES): Cc1noc2cc(Nc3n[nH]c4cccnc34)ccc12
InChIKey: FWMZMFCZFSONGU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 1860 nM (pChEMBL 5.730000019073486)
Descriptors: MW 265.28, ALogP 3.15, HBA 5, HBD 2, PSA 79.63, QED 0.58
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: YFNFBFCSSZZTFM-NMNQRPLDSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 2620
Compound (SMILES): CC(C)N1CCC(c2nc3cncc4c3n2CCNC4=O)CC1
InChIKey: LFYSIXXPLUUHSO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 313.41, ALogP 1.76, HBA 5, HBD 1, PSA 63.05, QED 0.92
Compound (SMILES): CC(C)(C)C(=O)n1nccc1-c1ccccc1
InChIKey: LGPUUGIFNHLVAW-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 228.29, ALogP 3.24, HBA 3, HBD 0, PSA 34.89, QED 0.75
Compound (SMILES): CS(=O)(=O)NCCNC/C=C/c1ccc(-c2cccnc2)cc1
InChIKey: BINVTDDUVXQZJI-DUXPYHPUSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-fused FLT3 ITD mutant (R571 to S993 residues) expressed in Sf9 insect cells assessed as residual activity using ULightTM-TK peptide as substrate incubated for 90 mins under dark condition by FRET assay
Measurement: IC50 = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 331.44, ALogP 1.9, HBA 4, HBD 2, PSA 71.09, QED 0.72
Compound (SMILES): CCCCCCCCCCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: CBEDFJLNGRMUQV-UHFFFAOYSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of GLS2 (unknown origin)
Measurement: IC50 = 32500 nM (pChEMBL 4.489999771118164)
Descriptors: MW 320.47, ALogP 5.3, HBA 3, HBD 0, PSA 43.37, QED 0.34
Compound (SMILES): CCc1cc2c(cc1N1CCN(CC(O)CCNC(=O)c3cc4ccccc4[nH]3)CC1)OCO2
InChIKey: DGZKLXNLBCVGGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 537 nM (pChEMBL 6.269999980926514)
Descriptors: MW 464.57, ALogP 2.76, HBA 6, HBD 3, PSA 90.06, QED 0.48
Compound (SMILES): CC1OC2(CCN(CCc3cccc(C#N)c3)CC2)CN(c2ccccc2)C1=O
InChIKey: ORXZYLUNARJXOL-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 389.5, ALogP 3.39, HBA 4, HBD 0, PSA 56.57, QED 0.8
Compound (SMILES): Cc1c(Oc2ccc(S(C)(=O)=O)cc2F)ncnc1O[C@H]1CC[C@]2(CC1)COC(C)(C)C2
InChIKey: SJLNUGUKQWMKMJ-PAVFIEEWSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in HEK293 cells assessed as intracellular cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 464.56, ALogP 4.63, HBA 7, HBD 0, PSA 87.61, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2ccc(C)c(C#Cc3cnc4cccnn34)c2)cc(OC)c1
InChIKey: UPKQJSCINIRFIT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.45, ALogP 3.71, HBA 6, HBD 1, PSA 77.75, QED 0.52
Compound (SMILES): CN1CCOc2c1cnn1c(C(=O)Nc3ccccc3OCC3CCNCC3)nnc21
InChIKey: FHCKARMHTVNVRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.48, ALogP 1.58, HBA 9, HBD 2, PSA 105.91, QED 0.64
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3)c([N+](=O)[O-])cnc2cc1OCCC[n+]1ccccc1.[Cl-]
InChIKey: ROANKCOARTZITM-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 465.92, ALogP 5.31, HBA 6, HBD 1, PSA 90.4, QED 0.16
Compound (SMILES): O=c1c(Cc2cccc(Cl)c2)c(C2CC2)[nH]c2ncnn12
InChIKey: OTRWOBVXEPACEI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 300.75, ALogP 2.54, HBA 4, HBD 1, PSA 63.05, QED 0.81
Compound (SMILES): O=C(O)CCNS(=O)(=O)Nc1ncnc(OCCOc2ncc(Br)cn2)c1-c1ccc(Br)cc1
InChIKey: YNKZURRWQXRKDP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Displacement of [125I]-ET-1 from human ETA receptor expressed in CHO cell membranes after 2 hrs by scintillation counting
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 618.26, ALogP 2.64, HBA 9, HBD 3, PSA 165.52, QED 0.26
Compound (SMILES): C=C(Cl)C(=O)Nc1cc(Nc2ncc(C#N)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: SUNYHTJSEUTDQG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 559.07, ALogP 4.95, HBA 9, HBD 2, PSA 111.34, QED 0.26
Compound (SMILES): CC1(c2ccc(N3CCOC3=O)cc2)NC(=O)N(CC(=O)c2ccc(F)cc2F)C1=O
InChIKey: BXXABMBXCJDSSG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in CHO-K1 cells by Patch clamp assay
Measurement: IC50 > 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 429.38, ALogP 2.57, HBA 5, HBD 1, PSA 96.02, QED 0.58
Compound (SMILES): Cc1cccc(CCC[N+]23CCC(CC2)C(OC(=O)C(O)(c2ccccc2)c2ccccc2)C3)c1.[Br-]
InChIKey: DBMIGIHWSJMLIC-UHFFFAOYSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from human M3R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 470.63, ALogP 5.02, HBA 3, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): CN1CCCc2c1nc(N1CCC3(CC1)C(=O)N(C)c1cc(OCCO)cc(F)c13)[nH]c2=O
InChIKey: BDBCLQYLIMPBKR-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of recombinant human N-terminal TEV cleavage site-fused/FLAG-poly his-tagged TNKS SAM-PARP domain (1024 to 1327 residues) expressed in Escherichia coli assessed as reduction in auto-PARylation preincubated for 10 mins followed by biotinylated-NAD+ addition and measured after 45 mins by ELISA
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 457.51, ALogP 1.18, HBA 7, HBD 2, PSA 102, QED 0.71
Compound (SMILES): O=C(NO)[C@H]1[C@H](O)[C@H](O)CN1C(=O)c1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1
InChIKey: RLDMWDXYWMJUAA-DNVJHFABSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diamino-propionyl)Ala-Arg-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 465.51, ALogP -0.03, HBA 7, HBD 4, PSA 122.57, QED 0.28
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(=O)N[C@@H](CS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)C(C)C
InChIKey: UUWVXHWYJOLTPW-PUIWISRVSA-N
Target: Dickkopf WNT-signaling pathway inhibitor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: A6I0Z0
Assay: Inhibition of biotin-labeled rat recombinant DKK1 assessed as reduction in DKK1 interaction with LRP-6/Fc incubated overnight by chemiluminescence based Alpha-screen assay
Measurement: IC50 <= 1 nM (pChEMBL 9)
Descriptors: MW 4761.38
Compound (SMILES): CC(=O)Nc1ccc2c(-c3cc4ccccc4o3)ccnc2c1O
InChIKey: BDFCSPQYHXGQSV-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topoisomerase 2alpha mediated decatenation using kDNA as susbtrate preincubated for 20 mins followed by substrate and ATP addition and measured after 1 hr by ethidium bromide staining based gel electrophoresis method
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 318.33, ALogP 4.31, HBA 4, HBD 2, PSA 75.36, QED 0.54
Compound (SMILES): C[C@H](Nc1nc(N2C(=O)OC[C@@H]2[C@H](C)F)c2cc[nH]c2n1)c1cn(-c2ccc(Cl)cc2)cn1
InChIKey: JZZYEUNYLVHGAO-ZJNRKIDTSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-KG as substrate after 90 mins
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 469.91, ALogP 4.65, HBA 7, HBD 2, PSA 100.96, QED 0.43
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c(-c3cccs3)[nH]2)cc1
InChIKey: CZFSRHDIZCVSED-UHFFFAOYSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant nSMase expressed in HEK293 cells using sphingomyelin as substrate by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection based fluorescence coupled assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.4, ALogP 5.47, HBA 2, HBD 1, PSA 28.68, QED 0.53
Compound (SMILES): C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C4CC4)cc3)c2C)C1
InChIKey: CJYDJVBGUFMOCS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full-length human recombinant BTK using FITC-Ahx-TSELKKVVALYDYMPMNAND-NH2 as substrate measured after 60 mins by caliper assay
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 487.54, ALogP 4.08, HBA 6, HBD 2, PSA 110.44, QED 0.49
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCN(Cc2cn(CCF)nn2)[C@H]2CCC[C@H](N3CCCC3)[C@H]21
InChIKey: QGINONNTZRVLHI-SONWIMMPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]DPDPE from DOR in Sprague-Dawley rat brain membranes after 120 mins by scintillation counting method
Measurement: Ki = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 523.48, ALogP 3.83, HBA 6, HBD 0, PSA 57.5, QED 0.55
Compound (SMILES): CN1CCN(c2sc(NC(=O)c3cc(-c4ccccc4)n(C)n3)nc2C2CCC2)CC1
InChIKey: YXVRZDDMFNWIRB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Inhibition of human TRPV4 expressed in HEK293 cells assessed as reduction in Ca2+ influx incubated for 30 mins by Fluo4-AM dye based
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 436.59, ALogP 3.82, HBA 7, HBD 1, PSA 66.29, QED 0.66
Compound (SMILES): COc1ccc(CCCNc2cc(OC(F)(F)F)ccc2-n2cncn2)cc1OC
InChIKey: FHCSGFCICRLMJX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Negative allosteric modulation of rat mGlu7 receptor expressed in HEK cells harboring Ga15 assessed as reduction in L-AP4-induced calcium flux preincubated for 142 secs followed by agonist addition and measured after 120 secs by Fluo-4-AM-dye based fluorescence assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 422.41, ALogP 4.23, HBA 7, HBD 1, PSA 70.43, QED 0.52
Compound (SMILES): CC(Oc1cc(/C=C2\Sc3ncccc3C2=O)c(Br)cc1O)c1cnc(Cl)nc1
InChIKey: FBQSROSHVZPAOT-FMQZQXMHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 490.77, ALogP 5.46, HBA 7, HBD 1, PSA 85.2, QED 0.38
Compound (SMILES): C#CCNC(=O)c1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)CCCC2
InChIKey: UABOZOMXYKTCLE-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 449.56, ALogP 4.58, HBA 5, HBD 2, PSA 71.84, QED 0.42
Compound (SMILES): COc1ccc(OC)c(CCOc2ncnc3sc4c(c23)CCN(S(=O)(=O)N(C)C)C4)c1
InChIKey: XFQIQNBCLGRSFE-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: Antagonist activity at human recombinant P2X3 receptor expressed in HEK293-Tet-on cells assessed as alpha,beta-methylene-ATP-stimulated Ca2+ influx by Fluo-4 assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 478.6, ALogP 2.49, HBA 8, HBD 0, PSA 94.09, QED 0.49
Compound (SMILES): O=S(=O)(c1ccc(F)cc1F)N1CCc2c(sc3ncnc(Nc4ccc(Cl)cc4)c23)C1
InChIKey: DHSYELGFVCMALV-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 492.96, ALogP 5.11, HBA 6, HBD 1, PSA 75.19, QED 0.43
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N2CCC(O)CC2)cc1C(=O)Nc1cc(F)c(F)c(F)c1
InChIKey: VPVGGXRVWGBGDZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 using phenacetin as substrate by LC/MS/MS analysis
Measurement: IC50 = 81130 nM (pChEMBL 4.090000152587891)
Descriptors: MW 447.41, ALogP 2.22, HBA 5, HBD 3, PSA 112.73, QED 0.38
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2)CC1
InChIKey: PIEOUSVKYUIHRE-KRWDZBQOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L using Z-Phe-Arg-7-amido-4-methylcoumarin as substrate preincubated for 2 mins followed by substrate addition by fluorimetric assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 333.39, ALogP 2.2, HBA 3, HBD 2, PSA 81.99, QED 0.85
Compound (SMILES): Cc1ccc(-c2nn(-c3ccccc3)cc2-c2nc3ccccc3n2C(=O)c2cccnc2)cc1
InChIKey: KFROTPDWTSJRSO-UHFFFAOYSA-N
Target: 3-oxoacyl-[acyl-carrier-protein] synthase 3 (SINGLE PROTEIN), Escherichia coli
UniProt: C3TDZ2
Assay: Inhibition of Escherichia coli FabH in presence of radiolabelled substrates and acetyl-coA by enzyme coupled FabD/FabH assay system
Measurement: IC50 = 18330 nM (pChEMBL 4.739999771118164)
Descriptors: MW 455.52, ALogP 5.95, HBA 6, HBD 0, PSA 65.6, QED 0.33
Compound (SMILES): CCS(=O)(=O)c1ccc(C(NC(C)=O)C(=O)Nc2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)cc1
InChIKey: HJJYGXDBXQAVQG-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORC2 in human Th17 cells assessed as inhibition of IL-17A secretion incubated for 4 days by HTRF assay
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 526.46, ALogP 3.61, HBA 5, HBD 3, PSA 112.57, QED 0.48
Compound (SMILES): Cc1cnn(C)c1Nc1nccc(-c2ccn([C@H](CO)c3ccc(Cl)c(F)c3)c(=O)c2)n1
InChIKey: INVRSYCADICXRH-LJQANCHMSA-N
Target: Mitogen-activated protein kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P27361
Assay: Inhibition of ERK1 (unknown origin)
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 454.89, ALogP 3.47, HBA 8, HBD 2, PSA 97.86, QED 0.46
Compound (SMILES): CCC(CC)CN(CCCN1[C@@H]2CC[C@H]1C[C@@H](c1cccc(C(N)=O)c1)C2)C(=O)CO
InChIKey: ONSXQIYRWWZPKH-NUNAXRQHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-DPN from guinea pig kappa opioid receptor expressed in CHO-K1 cell membranes by radioligand binding assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 429.61, ALogP 3.14, HBA 4, HBD 2, PSA 86.87, QED 0.57