lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(C(=O)NCC(C)(C)O)nc2C(=O)N2CCC[C@@H]2C)c(Cl)c1Cl)C(F)(F)F
InChIKey: XMVJSPSDBNHOFM-RYUDHWBXSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human whole blood assessed as inhibition of anti-CD3/anti-CD28 monoclonal antibodies-stimulated IL-17A production measured after 3 days by ELISA
Measurement: EC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 631.53, ALogP 4.47, HBA 7, HBD 3, PSA 128.7, QED 0.39
Compound (SMILES): CC[C@@](O)(c1cn(Cc2ccc3c(-c4ccc(F)cc4)cc(S(C)(=O)=O)nc3c2)nn1)C(F)(F)F
InChIKey: ZFGUMUUMFPJTHS-JOCHJYFZSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Negative allosteric modulation of human mGluR2 by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.5, ALogP 4.24, HBA 7, HBD 1, PSA 97.97, QED 0.39
Compound (SMILES): CCc1ccc(/C=C2\CCc3c2nc2ccccc2c3NCCCN(CC)CC)cc1
InChIKey: WLLVAKDFYVENQM-BSYVCWPDSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: Inhibition of His-tagged BLM (642 to 1296 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells assessed as reduction in DNA unwinding activity using 5'-biotin-labeled forked DNA as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by electrophoretic mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 413.61, ALogP 6.43, HBA 3, HBD 1, PSA 28.16, QED 0.41
Compound (SMILES): CC(=O)N[C@@H]1CCCc2c1cncc2N1C(=O)c2ccc(Cl)cc2[C@@H]1C
InChIKey: GELKDNJSUBLFHD-BBATYDOGSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 369.85, ALogP 3.97, HBA 3, HBD 1, PSA 62.3, QED 0.87
Compound (SMILES): C[C@]1(c2ccccc2)SC[C@@H](CN2CCC(Cc3ccccc3)CC2)S1.O=C(O)C(=O)O
InChIKey: HRWMQPOUIVAWQB-RFPXDPOKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-pentazocine from human Sigma 1 receptor by radioligand displacement assay
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 383.63, ALogP 5.66, HBA 3, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): Cl.N[C@H](Cc1ccc(Cl)cc1Cl)C(=O)NCCc1ccc(O)c(O)c1
InChIKey: KGYBLHZFNLAFEF-PFEQFJNWSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin)
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 369.25, ALogP 2.63, HBA 4, HBD 4, PSA 95.58, QED 0.59
Compound (SMILES): c1ccc2nc(-c3ccnc4ccccc34)ncc2c1
InChIKey: ZXLWYJGJNCQXJO-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of recombinant human CYP1A2 using luciferin-ME as substrate preincubated for 10 mins followed by NADPH addition and measured after 10 to 30 mins by P450-Glo assay
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 257.3, ALogP 3.85, HBA 3, HBD 0, PSA 38.67, QED 0.52
Compound (SMILES): O=C(NCCc1ccccc1)C(=O)c1ccc(Cl)cc1
InChIKey: QINSZKHSIICNNM-UHFFFAOYSA-N
Target: Phospholipase A and acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWW9
Assay: Inhibition of full-length C-terminal FLAG-tagged human PLAAT2 expressed in HEK293T cell lysate preincubated for 30 mins followed by MB064 addition and measured after 20 mins by SDS-PAGE based ABPP analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.75, ALogP 2.88, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): c1cc2cc(O[C@H]3CCNC3)ccc2cn1
InChIKey: UWNKRNQWEDZCFZ-ZDUSSCGKSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 214.27, ALogP 1.98, HBA 3, HBD 1, PSA 34.15, QED 0.83
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2cccc(F)c2)cc1
InChIKey: WAZBPKHIEXNHBK-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 369.36, ALogP 3.85, HBA 5, HBD 0, PSA 64.85, QED 0.47
Compound (SMILES): O=C1COCCN1c1ccc(Nc2nc(Cl)nc(OCc3cn(Cc4ccccc4)nn3)n2)cc1
InChIKey: AJXAEBMSNNFOFT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 492.93, ALogP 2.85, HBA 10, HBD 1, PSA 120.18, QED 0.4
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CC2)cn(CC2CCOCC2)c1=O
InChIKey: DMFZQVFIJMQPMU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 333.39, ALogP 0.53, HBA 5, HBD 2, PSA 89.43, QED 0.82
Compound (SMILES): CCNC(=O)c1ccc(-c2c(C)nc3c(OCc4cccc(-c5ccccc5)c4)cccn23)cn1.Cl
InChIKey: JBEAXIJKERIYMF-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulatory activity of gamma secretase in human SKNBE2 cells assessed as decrease in Abeta42 levels incubated for 6 hrs by sandwich ELISA
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 462.55, ALogP 5.7, HBA 5, HBD 1, PSA 68.52, QED 0.34
Compound (SMILES): COc1cc(C(=O)N2CC(F)C2)ccc1Nc1nc2ccc(-c3ccc(NC(=O)Cc4ccc(F)cc4)cc3)cn2n1
InChIKey: YQYUXBURDZCWLY-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Inhibition of GST-tagged recombinant human MPS1 expressed in baculovirus expression system using biotin-Ahx-PWDPDDADITEILG as substrate preincubated for 15 mins followed by substrate and 2 mM ATP addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 568.58, ALogP 5.26, HBA 7, HBD 2, PSA 100.86, QED 0.26
Compound (SMILES): [O-][S+](CCN1CCN(CC(O)Cc2ccc(C(F)(F)F)cc2)CC1)C(c1ccc(F)cc1)c1ccc(F)cc1
InChIKey: QYNMPWDKGXROKT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN35428 from DAT in Sprague-Dawley rat striatum membranes incubated for 120 mins by microbeta scintillation counting method
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 566.64, ALogP 5.04, HBA 4, HBD 1, PSA 49.77, QED 0.28
Compound (SMILES): CCCCn1c(=O)sn(-c2cccc3ccccc23)c1=O
InChIKey: KHBILWSKMYQGPN-UHFFFAOYSA-N
Target: Sortase A (SINGLE PROTEIN), Staphylococcus aureus
UniProt: Q9S446
Assay: Inhibition of Staphylococcus aureus SrtA delta N24 mutant expressed in Escherichia coli BL21 (DE3) assessed as reduction in IsdA (64 to 323 residues) transpeptidation incubated for 20 mins by SDS-PAGE analysis
Measurement: IC50 = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 300.38, ALogP 3.01, HBA 5, HBD 0, PSA 44, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(O)cc2)CC1
InChIKey: WXSKEBBSFHVDNG-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL pre-incubated for 5 mins before MAGL substrate addition and further incubated for 10 mins
Measurement: IC50 = 662.1 nM (pChEMBL 6.179999828338623)
Descriptors: MW 358.83, ALogP 3.54, HBA 3, HBD 2, PSA 69.64, QED 0.88
Compound (SMILES): CC(=O)N1CCc2nc(-c3cccc(OCC(=O)NC(C)C)c3)nc(Nc3ccc(-c4cn[nH]c4)cc3)c2C1
InChIKey: VIPXMIJWKSZXNK-UHFFFAOYSA-N
Target: Hexose transporter 1 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O97467
Assay: Lactate Excretion Assays: Parasite cultures were seeded in 96-well plates (1% hematocrit, 1-2% starting parasitemia, 100 μL total volume) with varying concentrations of the test compounds in a final concentration of 0.1% DMSO. Plates were cultured for 48 hours before harvesting the culture medium for LC-MS analysis. At harvest, thin smears were taken and examined microscopically to observe any alterations in parasite morphology.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 525.61, ALogP 4.09, HBA 7, HBD 3, PSA 125.13, QED 0.32
Compound (SMILES): COc1c(OCCOCCOCCOCCOCCOCCOCCOCCOc2ccc(C3CCN(c4ccn5c(CC6CC6)nnc5c4Cl)CC3)cc2)cccc1C(=O)C1CCN(CCc2ccc(F)cc2)CC1
InChIKey: KEOUMVRTMMZTEV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 1074.73
Compound (SMILES): COc1ccc(-c2c(C)nc3c(N4CC[C@@H](NC(C)=O)C4)ccnn23)cc1OC
InChIKey: OGNCVDCZXXFLIH-MRXNPFEDSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 395.46, ALogP 2.44, HBA 7, HBD 1, PSA 80.99, QED 0.71
Compound (SMILES): CCOC(=O)c1cnc2ccc(-c3ccnc(N)c3)nc2c1N[C@H]1CC[C@H](CN(C)C)CC1
InChIKey: ZGJJMIQVKFAISS-SAABIXHNSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of human DYRK1A transfected in HEK293T cells co-transfected with Renilla plasmid, pGL3-NFAT and NFATc1 assessed as derepression of NFAT-dependent luciferase activity measured after 48 hrs by luciferase assay
Measurement: EC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 448.57, ALogP 3.98, HBA 8, HBD 2, PSA 106.26, QED 0.52
Compound (SMILES): O=C(C[C@@H](CC1CCCC1)C(=O)N1CC2(CC2)C[C@H]1C(=O)Nc1cccnn1)NO
InChIKey: UIWGHQLFLNDGKG-CVEARBPZSA-N
Target: Peptide deformylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBH1
Assay: Inhibition of human PDF expressed in Escherichia coli BL21 pLysS using formyl-Met-Ala-His-Ala peptide as substrate measured after 1 hr by fluorescamine-based fluorescence assay
Measurement: IC50 = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 415.49, ALogP 1.89, HBA 6, HBD 3, PSA 124.52, QED 0.46
Compound (SMILES): COc1ccc(CCC(C)(C)NC[C@H](O)c2cc(O)cc3c2OCC(=O)N3)cc1.Cl
InChIKey: OIDAYKYKCHRSFN-FYZYNONXSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoreceptor overexpressed in human HEK293 cells assessed as cAMP accumulation incubated for 60 mins by HTRF assay
Measurement: EC50 = 0.03548 nM (pChEMBL 10.449999809265137)
Descriptors: MW 400.48, ALogP 2.77, HBA 6, HBD 4, PSA 100.05, QED 0.54
Compound (SMILES): Nc1ccc(F)cc1NC(=O)CCCCNC(=O)c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F
InChIKey: GVLQWIYQMKNTQW-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 505.53, ALogP 3.91, HBA 5, HBD 4, PSA 129.97, QED 0.2
Compound (SMILES): O=S(=O)(NCc1ccccc1C(F)(F)F)c1cc(Cl)c(Oc2cccc(N3CCNCC3)c2)s1
InChIKey: OBCNHNQYZBJBPF-UHFFFAOYSA-N
Target: Beta-glucuronidase (SINGLE PROTEIN), Homo sapiens
UniProt: P08236
Assay: β-Glucuronidase Activity Assay: The β-glucuronidase assay was performed by the addition of 0.5 μl of compound (or DMSO) to the well of a black 384-well plate followed by the addition of 30 μl of diluted β-glucuronidase enzyme. The enzyme was diluted in assay buffer (50 mM HEPES, pH 7.4) plus 0.0166% Triton X-100 for a final enzyme concentration of 50 pM and final detergent concentration of 0.01%. After a 15 minute incubation at room temperature (23° C.), 20 ul of substrate, 4-Methylumbelliferyl β-D-glucuronide hydrate (4MUG) diluted into assay buffer, was added to the reaction for a final concentration of 125 uM. β-glucuronidase hydrolyzes the non-fluorescent 4MUG resulting in a fluorescent product, 4-methylumbelliferyl. After a 30 minute incubation at room temperature, the reaction was stopped by the addition of 20 ul 1 M Na2CO3. The fluorescence (in relative fluorescence units, RFU) was measured using a 355 nm excitation filter and 460 nm emission filter using a Victor V (Perkin Elmer) plate reader. Minimum (min) controls were performed using reactions with no enzyme. Maximum (max) controls were performed using no compound. 1% DMSO was maintained in all reactions. Percent inhibition was calculated using RFU data by the following formula: [1−(assay readout-average of min)/(Average of Max-Average of Min)]×100
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 532.01, ALogP 5.1, HBA 6, HBD 2, PSA 70.67, QED 0.44
Compound (SMILES): CC1(C)C(/C=C/C=C/C=C2\N(CCCCCC(=O)NCCCCNc3c(NCCCOc4cccc(CN5CCCCC5)c4)c(=O)c3=O)c3ccccc3C2(C)C)=[N+](CCCCS(=O)(=O)[O-])c2ccccc21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: APTAKTZLMIPLMI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Displacement of [3H]UR-DE257 from Gsalphas-coupled human H2R expressed in baculovirus infected Sf9 cells incubated for 60 mins by scintillation counting method
Measurement: Ki = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1001.35
Compound (SMILES): O=C(O)c1cc(-c2ccc(C34CCN(CC3)CC4)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: SSHPNRDLABGEOD-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ESG6
Assay: Inhibition of MRS4174 binding to mouse P2Y14R expressed in HEK293 cells pre-incubated for 30 mins before MRS4174 addition and further incubated for 30 mins by flow cytomtery based competitive fluorescence assay
Measurement: IC50 = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 501.55, ALogP 7.63, HBA 2, HBD 1, PSA 40.54, QED 0.31
Compound (SMILES): O=C(Nc1cnc(C2(C(=O)Nc3ccc(F)cc3)CCC2)nc1)c1cccc(Cl)c1
InChIKey: SXGTXRIIQPEXAW-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of heme binding to IDO1 in interferon-gamma-induced human HeLa cells assessed as reduction in N-formylkynurenine production using L-tryptophan as substrate incubated for 48 hrs by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 424.86, ALogP 4.58, HBA 4, HBD 2, PSA 83.98, QED 0.63
Compound (SMILES): CNC(=O)c1cc(C(=O)NC2CCC2)cn(Cc2ccncc2)c1=O
InChIKey: YHYKIXZUZVEISM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to 6His-Thr-BRD4 (1 to 477 residues) BD2 domain Y390A mutant (unknown origin) incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 340.38, ALogP 0.93, HBA 5, HBD 2, PSA 93.09, QED 0.85
Compound (SMILES): C=CC(=O)NCCOc1cc(C(OCCS(C)(=O)=O)c2ccccc2)cc2[nH]c(-c3n[nH]c4cc(C(F)F)ccc34)cc12
InChIKey: XRXVQPNHFLSJCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK (unknown origin) using TK as substrate incubated for 30 mins by HTRF assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 608.67, ALogP 5.48, HBA 6, HBD 3, PSA 126.17, QED 0.12
Compound (SMILES): CCS(=O)(=O)N[C@@H]1CCCc2c1cncc2N1Cc2cc(Cl)ccc2C1=O
InChIKey: BDBOXLKCKSSACN-QGZVFWFLSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in human renal leiomyoblastoma cells harboring FDXR/FDX using 1-deoxycorticosterone as substrate by HTRF assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 405.91, ALogP 3.21, HBA 4, HBD 1, PSA 79.37, QED 0.85
Compound (SMILES): Nc1ccccc1-c1cc(NC2CCCNC2)c2ccncc2c1
InChIKey: FKJNUFATJIQZEN-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant human PKCzeta using biotin-KKKKRFSFKKSFK substrate and ATP incubated for 30 mins by TR-FRET method
Measurement: IC50 = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 318.42, ALogP 3.65, HBA 4, HBD 3, PSA 62.97, QED 0.65
Compound (SMILES): CN1C(=O)N(c2ccc3[nH]ncc3c2)C2(CCN(C(=O)CNC(=O)c3cc(C(F)(F)F)ccc3F)CC2)C1=O
InChIKey: RTUNYIMDFLSMRE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of C-terminal FLAG-tagged human autotaxin expressed in Freestyle 293 cells assessed as reduction in choline release from LPC 16:0 pre-incubated for 10 mins before LPC addition and measured after 1 hr by choline oxidase/HRP coupled assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 546.48, ALogP 2.91, HBA 5, HBD 2, PSA 118.71, QED 0.39
Compound (SMILES): C[N+]1(C)CCC(COC(=O)Nc2ccc(F)cc2-c2ccc(F)c(Cl)c2)CC1.O=C[O-]
InChIKey: WFJDEWRFSIRFAG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]N-methylscopolamine from human muscarinic M1 receptor transiently expressed in HEK293T cell membranes incubated for 1 hr by scintillation counting method
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 409.88, ALogP 5.32, HBA 2, HBD 1, PSA 38.33, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N(C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CN2CCOCC2)C2CC2)cc1
InChIKey: YDLCCLNDZGCVMJ-LOSJGSFVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease by FRET assay
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 517.65, ALogP 1.27, HBA 7, HBD 2, PSA 108.41, QED 0.44
Compound (SMILES): N#CCCCn1c(Cn2c(=O)n(-c3ccncn3)c3ccncc32)cc2cc(Cl)ccc21
InChIKey: IWOZISIMHCSLEG-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 443.9, ALogP 3.94, HBA 8, HBD 0, PSA 94.32, QED 0.37
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(C)=S)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2c[nH]cn2)NC(C)=O)Cc2ccc(cc2)OCCCCCCCNC1=O
InChIKey: OWCFZCRQZWNKAO-LQWITFIISA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of His6/GST-tagged human SIRT1 deacetylation activity using SIRT1 acetyl-lysine as substrate in presence of beta-NAD+ after 10 mins by reversed-phase HPLC analysis
Measurement: IC50 = 22600 nM (pChEMBL 4.650000095367432)
Descriptors: MW 901.21, ALogP 2.09, HBA 11, HBD 9, PSA 250.56, QED 0.06
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n([C@@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIKey: IWHVQSGPUREPKO-HKBQPEDESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Non-nucleoside inhibition of NS5B polymerase in HCV genotype 1a by Taqman probe based RT-PCR analysis
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 686.74, ALogP 6.05, HBA 8, HBD 1, PSA 123.74, QED 0.2
Compound (SMILES): CC(=O)N[C@@H]1CCN(c2cc(C)nn3c(-c4ccc(C#N)cc4)c(C)nc23)C1
InChIKey: PUEYRBZLKINFOD-GOSISDBHSA-N
Target: Sphingomyelin phosphodiesterase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY59
Assay: Inhibition of human recombinant full-length nSMase expressed in HEK293 cells using sphingomyelin as substrate measured after 1 hr by alkaline phosphatase, choline oxidase and horseradish peroxidase dependent H2O2 detection-coupled amplex reagent based fluorescence assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 374.45, ALogP 2.6, HBA 6, HBD 1, PSA 86.32, QED 0.76
Compound (SMILES): O=C(O)c1ccc(COc2ccc(CNC(=O)[C@@H]3CCC(=O)N3Cc3ccc(F)cc3)cc2)cc1
InChIKey: JIGYSUHCCCMGQE-DEOSSOPVSA-N
Target: Ataxin-2 (SINGLE PROTEIN), Mus musculus
UniProt: O70305
Assay: Inhibition of recombinant mouse N-terminal polyHis-tagged ATX-beta (Ser49 to Ile862 residues) expressed in HEK293 cells assessed as reduction in cleavage of LPC into LPA and choline using LPC(16:0) as substrate by Amplex red reagent based fluorescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 476.5, ALogP 3.91, HBA 4, HBD 2, PSA 95.94, QED 0.49
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](C)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC1=O)C(=O)CCSC[C@H](NC(=O)[C@H](C)N)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: CSMFTCBNWRPLFE-QFGBYBSMSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Binding affinity to 6x-His-tagged human EphA2 ecto-domain residues (Lys27 to Asn529 residues) expressed in HEK293 cells incubated for 60 mins by fluorescence polarization assay
Measurement: Ki = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 1697
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCOC[C@H]2Cn2ccc(-c3ccc(F)cn3)n2)c1
InChIKey: OKROKECXNXWALA-GOSISDBHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human recombinant OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular Ca2+ release preincubated for 30 mins followed by orexin-A stimulation by Fluo4-AM dye based fluorescence analysis
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 447.47, ALogP 2.51, HBA 8, HBD 0, PSA 90.96, QED 0.47
Compound (SMILES): Cc1cccc(N2CCN(CCCC(=O)NCn3nc(CC(N)=O)c4ccccc4c3=O)CC2)c1C
InChIKey: JIXPXSOVIFRGMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 256 nM (pChEMBL 6.590000152587891)
Descriptors: MW 490.61, ALogP 1.72, HBA 7, HBD 2, PSA 113.56, QED 0.47
Compound (SMILES): COc1ccc(C(=O)CSc2nccc(Nc3ccc(S(=O)(=O)Nc4cncs4)cc3)n2)cc1
InChIKey: HQXNZYLYIOQNNP-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 measured for 10 to 100 secs by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 513.63, ALogP 4.46, HBA 10, HBD 2, PSA 123.17, QED 0.18
Compound (SMILES): CC(C)c1ccc(O)c2c1CC[C@H]1[C@@](C)(C(=O)O)CCC[C@]21C
InChIKey: AATAEFKOGVRLNH-UXPWSPDFSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) expressed in Escherichia coli BL21 (DE3) using 5'-FAM-AGGATCTAAAAGACTT-BHQ-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.44, ALogP 4.61, HBA 2, HBD 2, PSA 57.53, QED 0.84
Compound (SMILES): C[N+](C)(C)C[C@@H]1CO[C@@H](c2ccc(-c3ccccc3)cc2)CO1.[I-]
InChIKey: HLUWWAVNYXZULY-GZJHNZOKSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human recombinant muscarinic receptor M1 expressed in CHO-K1 cell membranes incubated for 2 hrs by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.43, ALogP 3.52, HBA 2, HBD 0, PSA 18.46, QED 0.8
Compound (SMILES): CC(=O)N1CCN(Cc2ccc3oc(-c4cccc(-c5ccccc5)c4F)cc(=O)c3c2)CC1
InChIKey: XDPBKJHNKLZSPE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD1/PDL1 protein-protein interaction by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.52, ALogP 4.93, HBA 4, HBD 0, PSA 53.76, QED 0.44
Compound (SMILES): COc1ccc(-n2ncc3c2C(=O)c2ccccc2-3)cc1
InChIKey: HTQPVROBQJMCQD-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of HIF1alpha transcriptional activity in human HeLa cells transfected with HRE-firefly luciferase and cytomegalovirus-promoter expressing Renilla luciferase incubated for 12 hrs under 1% O2 condition by dual luciferase reporter gene assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 276.3, ALogP 3.09, HBA 4, HBD 0, PSA 44.12, QED 0.56
Compound (SMILES): N#C[C@]1(C2CC2)C(=O)N2C[C@H]1COCC(=O)NCCc1cccc(n1)Nc1cc2ccn1
InChIKey: VHPOHFDPEQHMMX-QMHKHESXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 432.48, ALogP 1.79, HBA 7, HBD 2, PSA 120.24, QED 0.7
Compound (SMILES): CCOC(=O)Cc1nn(CNC(=O)CN2CCN(c3cccc(C)c3C)CC2)c(=O)c2ccccc12
InChIKey: RXMYNLIGXWSCSH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from SERT receptor (unknown origin) by cell based radioligand competitive binding analysis
Measurement: IC50 = 392 nM (pChEMBL 6.409999847412109)
Descriptors: MW 491.59, ALogP 2.01, HBA 8, HBD 1, PSA 96.77, QED 0.48
Compound (SMILES): N#Cc1cccc(/C=C/C(=O)c2cc(O)c(O)c([N+](=O)[O-])c2)c1
InChIKey: RDFONYBBJNORFN-SNAWJCMRSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAOA using kynuramine as substrate by fluorescence based assay
Measurement: IC50 = 58900 nM (pChEMBL 4.230000019073486)
Descriptors: MW 310.27, ALogP 2.77, HBA 6, HBD 2, PSA 124.46, QED 0.29
Compound (SMILES): N#CN1CC(COCc2ccc(-c3ccccc3)cc2)C1
InChIKey: NBQWOCLGPPLYNW-UHFFFAOYSA-N
Target: N-acylethanolamine-hydrolyzing acid amidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q02083
Assay: Inhibition of activated human NAAA using fluorogenic PAMCA and N-4-methylcoumarin as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 278.36, ALogP 3.28, HBA 3, HBD 0, PSA 36.26, QED 0.79
Compound (SMILES): CCNC(=O)[C@H](C)Cn1cnc2ccc(-c3cnc(OC)c(NS(=O)(=O)c4ccc(F)cc4Cl)c3)cc2c1=O
InChIKey: LUYFCZQGZUPCCX-OAHLLOKOSA-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 PIP2:3PS peptide as substrate preincubated for 15 mins followed by ATP addition at Km concentration and further incubated for 150 mins by ADP-Glo assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 574.03, ALogP 3.83, HBA 8, HBD 2, PSA 132.28, QED 0.31
Compound (SMILES): O=C(c1nc(NS(=O)(=O)c2cc(Br)cc(Cl)c2O)cn1C1CCCC1)N1CCC(C2CCCN2)CC1
InChIKey: CHSPMECAFQPIHC-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to recombinant human His/FLAG-tagged WDR5 (22 to 334 residues) expressed in Escherichia coli expression system using FITC-AHx-SEEEIDVVSV as substrate by fluorescence polarization assay
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 600.97, ALogP 4.52, HBA 7, HBD 3, PSA 116.56, QED 0.45
Compound (SMILES): COc1cc(N2CCN(C)CC2)ccc1Nc1ncc2c(n1)N(Cc1ccccc1)c1ccccc1C(=O)N2C
InChIKey: JVSJTGAAAMSIAW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase DCLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15075
Assay: Inhibition of recombinant human N-terminal His6-tagged DCLK1 (G351 to H689 residues) expressed in Escherichia coli BL21 DE3 using 5-FAM-KKLRRTLSVA-COOH as substrate measured after 2 hrs by mobility shift assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 535.65, ALogP 4.91, HBA 8, HBD 1, PSA 77.07, QED 0.37
Compound (SMILES): Cc1ccccc1CNc1cnn(C)c(=O)c1C
InChIKey: FFMGVTIFJAWKJQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Binding affinity to BRD9 (unknown origin) N-terminal bromodomain by TR-FRET assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 243.31, ALogP 2.01, HBA 4, HBD 1, PSA 46.92, QED 0.9
Compound (SMILES): C[C@H]1COc2c(N3CCN(C)CC3)c(F)cc3c(=O)c(C(=O)OCc4cn(CCCCCC(=O)NO)nn4)cn1c23
InChIKey: FSMZRUMFZQTTIO-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 incubated for 30 mins by SpectraMax M2 microplate reader analysis
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 571.61, ALogP 1.86, HBA 12, HBD 2, PSA 144.05, QED 0.16
Compound (SMILES): O=C(CCc1ccc2c(Cl)c(O)ccc2c1)Nn1cccc1C(=O)O
InChIKey: ASWHESLQLRNJJY-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Displacement of [3H]nicotinic acid from GRP109A receptor (unknown origin) expressed in 293-EBNA cell membranes by liquid scintillation analysis
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 358.78, ALogP 3.4, HBA 4, HBD 3, PSA 91.56, QED 0.65
Compound (SMILES): Clc1nc(OCc2cn(Cc3ccccc3)nn2)nc(N2CCCC2)n1
InChIKey: JAMGXUJTALDXFB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 using arachidonic acid as substrate incubated for 10 mins followed by substrate addition and measured after 2 mins by EIA assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 371.83, ALogP 2.34, HBA 8, HBD 0, PSA 81.85, QED 0.66
Compound (SMILES): COc1ccccc1CN(C)CCC/C=C1\OC(=O)c2cc(OC)c(OC)cc21
InChIKey: LSAIAHNBROHOSG-JAIQZWGSSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE using acetylcholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 397.47, ALogP 4.14, HBA 6, HBD 0, PSA 57.23, QED 0.47
Compound (SMILES): Nc1nc(NCC2CCN(CC(=O)NCCc3ccc(S(N)(=O)=O)cc3)CC2)nc2sc(-c3ccco3)nc12
InChIKey: HRFFVTWCZHFHFN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 receptor expressed in CHO cells by competitive binding assay
Measurement: Ki = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 570.7, ALogP 2.06, HBA 11, HBD 4, PSA 182.36, QED 0.22
Compound (SMILES): CCn1cc(C(=O)N/N=C(\C)c2ccc(F)cc2)c2cc(-c3nc(CN4CCCC4)cs3)ccc21
InChIKey: PPZKQXTURWDSEB-UXHLAJHPSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX pre-incubated for 45 mins before fluorogenic substrate-3 addition and measured every minute for 30 mins by fluorescence based assay
Measurement: IC50 = 2740 nM (pChEMBL 5.559999942779541)
Descriptors: MW 489.62, ALogP 5.67, HBA 6, HBD 1, PSA 62.52, QED 0.27
Compound (SMILES): CCn1nnc2c(C)c([C@@H](CC(=O)O)c3ccc4c(c3)CN(C(=O)c3ccccc3)C[C@@H]4C)ccc21
InChIKey: WEQTYNPXSPMWGN-BVZFJXPGSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Induction of Nrf2 nuclear translocation in human U2OS cells
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 482.58, ALogP 5.13, HBA 5, HBD 1, PSA 88.32, QED 0.41
Compound (SMILES): CCC(CC(=O)c1cc2nc(OC)c(OC)cc2s1)C(=O)O
InChIKey: FQOVSVJPVMGOFX-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Activation of full length human STNG R71H/G230A/R293Q mutant expressed in Trichoplusia ni cell membrane incubated for 60 mins followed by addition of [3H]cGAMP by competitive binding assay
Measurement: EC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 323.37, ALogP 3, HBA 6, HBD 1, PSA 85.72, QED 0.79
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccc(-c2sc(-c3cnc(CC(C)(C)C(=O)O)s3)nc2CC2CCC2)c(Cl)c1Cl)C(F)(F)F
InChIKey: FQNXGRKEBPOPHJ-LBPRGKRZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Binding affinity to RORgammat (unknown origin) assessed as dissociation constant by thermal shift binding assay
Measurement: Kd = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 656.6, ALogP 7.47, HBA 7, HBD 2, PSA 109.25, QED 0.23
Compound (SMILES): COc1ccc(-n2c(=O)n(Cc3cc4cc(Cl)ccc4n3CCCC#N)c3cnccc32)cc1OC
InChIKey: BVLCQPKSGBJPGE-UHFFFAOYSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), human respiratory syncytial virus
UniProt: Q89535
Assay: Inhibition of GFP-fused RSV 224 fusion protein infected in human HeLa cells assessed as reduction in viral replication after 3 days by laser microscopic analysis
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 501.97, ALogP 5.16, HBA 8, HBD 0, PSA 87, QED 0.27
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc4c(c3)B(O)OC4(C)C)ncc2C(F)(F)F)c1
InChIKey: IPDZMASQNCOZLU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human N-terminal His-tagged JAK3 (795 to 1124 residues) expressed in baculovirus expression system using Ulight-Poly GT as substrate incubated for 2 hrs by Lanthascreen TR-FRET assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 483.26
Compound (SMILES): Cc1ccc2nc(-c3cccc([N+](=O)[O-])c3)[nH]c2c1
InChIKey: PACRMTWAYUPJIE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues) expressed in yeast cells using Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2/TQ3-GABA-Pro-Cha-Abu-Smc-His-Ala-Dab(6'-TAMRA)-Ala-Lys-NH2 as fluorogenic substrate preincubated for 15 mins followed by substrate addition measured after 2 to 4 hrs by fluorometric analysis
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 253.26, ALogP 3.45, HBA 3, HBD 1, PSA 71.82, QED 0.56
Compound (SMILES): COc1ccccc1N1CCN(CCCCCCN2C(=O)[C@@H]3[C@H]4CC[C@H](C4)[C@@H]3C2=O)CC1
InChIKey: XACKNAOULJGCTD-XZOTUCIWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 439.6, ALogP 3.41, HBA 5, HBD 0, PSA 53.09, QED 0.44
Compound (SMILES): O=C(Nc1nccs1)/C(=N/N1CCCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIKey: IDPHEZLKJAWRMK-LTGZKZEYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of human glucokinase
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 404.52, ALogP 2.52, HBA 7, HBD 1, PSA 91.73, QED 0.75
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1nnn2-c1ccc(-c2ccncc2)cc1
InChIKey: SFEYYEJJIHILII-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH using dihydroorotate as substrate and CoQ10 as co-substrate preincubated for 30 mins followed by substrate addition by DCIP coupled microplate reader assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 352.35, ALogP 3.1, HBA 6, HBD 0, PSA 77.74, QED 0.49
Compound (SMILES): CCN(CC)c1ccc2c(-c3ccccc3C(=O)N(C)CCCC(=O)N[C@H]3Cc4cn(nn4)CCCC[C@@H](C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc4ccccc4)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)[C@H](CCC(=O)O)NC3=O)c3ccc(=[N+](CC)CC)cc-3oc2c1
InChIKey: FDFZURRVDQPVPJ-HLVVBUIYSA-O
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity to fluorescein-labeled D570-A583 epitope of human MMP2 expressed in Escherichia coli BL21(DE3) RIL incubated for 30 mins by FRET assay
Measurement: Kd = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1595.9
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(C3CCCC3)o2)cc1
InChIKey: KFTFDFNRQGFJGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 using 4-NPA as substrate measured for 3 mins by spectrophotometry
Measurement: Ki = 57.09 nM (pChEMBL 7.239999771118164)
Descriptors: MW 293.35, ALogP 2.04, HBA 5, HBD 1, PSA 99.08, QED 0.93
Compound (SMILES): Brc1cc2c(s1)CCC(NCCCCc1ccccc1)CC2
InChIKey: SYIKAIKFTMRTJJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodil from human recombinant GluN2B expressed in mouse L(tk-) cell membranes co-expressing GluN1a incubated for 120 mins by scintillation counting method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 378.38, ALogP 5.37, HBA 2, HBD 1, PSA 12.03, QED 0.53
Compound (SMILES): CCCOc1cc([C@](O)(CCN(C)C)[C@@H](c2cc3cc(Br)ccc3nc2OC)c2ccnc(OC)c2OC)cc(OC)n1
InChIKey: QEWGKDGQEARTIV-AKGWNBJDSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 655.59, ALogP 5.58, HBA 10, HBD 1, PSA 108.29, QED 0.19
Compound (SMILES): COCCOc1ccc(C2CCN(c3ccn4c(CC5CC5)nnc4c3Cl)CC2)cc1
InChIKey: KNQSTKIOHAWYMV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Agonist activity at human mGlu2 receptor expressed in HEK293 cells co-expressing Gqo5 assessed as increase in intracellular Ca2+ mobilization incubated for 1 hr by Fluo-4 dye based fluorescence assay
Measurement: EC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 440.98, ALogP 4.74, HBA 6, HBD 0, PSA 51.89, QED 0.47
Compound (SMILES): CC(C)(C)c1cc(C(=O)NOCCCCCC(=O)NO)cc(C(C)(C)C)c1
InChIKey: PCYKSKSJYJIDFL-UHFFFAOYSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of recombinant human HDAC2
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 378.51, ALogP 4.01, HBA 4, HBD 3, PSA 87.66, QED 0.36
Compound (SMILES): O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
InChIKey: LRGSUAGMMWSFMF-ZIIYYELXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell membranes measured after 1 hr by microbeta counting method
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 444.02, ALogP 4.05, HBA 4, HBD 0, PSA 43.86, QED 0.45
Compound (SMILES): COc1cccc(-c2cn3cccc(-c4ccc(Cl)cc4)c3n2)c1
InChIKey: YVAXVLDUZSRTAI-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 pre-incubated for 5 mins before acetaldehyde addition by continuous spectrometric assay relative to control
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 334.81, ALogP 5.33, HBA 3, HBD 0, PSA 26.53, QED 0.51
Compound (SMILES): Cc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cn1
InChIKey: MMGQOINZIAPLCN-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 453.5, ALogP 3.19, HBA 8, HBD 1, PSA 98.48, QED 0.5
Compound (SMILES): CCOc1cc(Cl)c(-c2ncc(-c3nc4ccc(S(=O)(=O)C5CCN(C)CC5)cc4s3)c(=O)[nH]2)cc1N1CCOCC1
InChIKey: KGZNYDFUINOSHN-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXC0
Assay: Agonist activity at human GPR81 overexpressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP production
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 630.19, ALogP 4.47, HBA 10, HBD 1, PSA 117.72, QED 0.32
Compound (SMILES): Cc1nc(-c2cc(C(F)(F)F)ccc2[C@H]2CCOc3cc(S(=O)(=O)Nc4ncc(F)cn4)ccc32)co1
InChIKey: JLTWJPIFDNMENG-GOSISDBHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of Nav1.7 (unknown origin) expressed in HEK293 cells assessed as reduction in veratridine-induced depolarization preincubated for 15 to 20 mins followed by veratridine stimulation by 1X red membrane potential dye based FLIPR assay
Measurement: IC50 = 25.9 nM (pChEMBL 7.590000152587891)
Descriptors: MW 534.49, ALogP 5.31, HBA 7, HBD 1, PSA 107.21, QED 0.35
Compound (SMILES): NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCCN(c4c(Cl)cc(C(F)(F)F)cc4Cl)S1(=O)=O)C(C3)C2
InChIKey: ALGBUNXBBMVLMQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 expressed in CHOK1 cells using XL665-labeled cortisol as substrate measured after 24 hrs by HTRF assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 583.46, ALogP 3.57, HBA 4, HBD 2, PSA 112.81, QED 0.55
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn(-c4ccc(OCCN5CCOCC5)cc4Cl)nn3)cc2)no1
InChIKey: MHITTXFPZXWLMH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST/His6-tagged FLT3 ITD mutant (571 to 993 residues) expressed in Sf9 cells using Tyr2 peptide as substrate incubated for 1.5 hrs by Z'-LYTE assay
Measurement: IC50 = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 566.06, ALogP 5.23, HBA 9, HBD 2, PSA 119.57, QED 0.3
Compound (SMILES): CNC1CCN(c2nc(-c3ccncc3)nc3sc4c(c23)CCCC4)CC1
InChIKey: ISYRYZCZLZWSEI-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: Inhibition of recombinant full-length human aPKCzeta using CREBtide as substrate incubated for 3 hrs in presence of ATP by Kinase Glo luminescent assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 379.53, ALogP 3.82, HBA 6, HBD 1, PSA 53.94, QED 0.75
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(OCC(=O)N[C@@H](CSCc3ccccc3)C(=O)O)ccc12
InChIKey: XDWFPOZICRATHJ-VWLOTQADSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of TDP1 (unknown origin) using 5'-(5,6 FAM-AAC GTC AGG GTC TTC C- BHQ1)-3' as substrate measured for every 1 min by fluorescence based assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 517.6, ALogP 4.57, HBA 6, HBD 2, PSA 105.84, QED 0.28
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc(S(C)(=O)=O)c23)cc1
InChIKey: JOAXXJJQMAVHPP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of EED ( 1 to 441 residues) (unknown origin) pre-incubated for 15 mins before biotin-H3K27me3 (19 to 33 residues) addition and further incubated for 30 mins by AlphaScreen.based EED-H3K27me3 peptide competition binding assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 516.58, ALogP 2.89, HBA 9, HBD 1, PSA 119.73, QED 0.42
Compound (SMILES): Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CC([C@H]4CCCN(CCNC(=O)C(C)C)C4)C3)cnc12
InChIKey: CAMWZEJZATYASI-UXHICEINSA-N
Target: C-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51679
Assay: Antagonist activity at human CCR4 expressed in rat chem-5 cells assessed as inhibition of CCL22-induced calcium flux measured at 2.5 secs time interval for 45 secs by calcium 6 dye-based FLIPR assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 558.56, ALogP 4.97, HBA 7, HBD 1, PSA 79.18, QED 0.42
Compound (SMILES): Cc1cc(N2C[C@H]3CC[C@@H](C2)[C@@H]3Nc2nc3c(OCC(F)(F)C(F)(F)F)cccn3n2)on1
InChIKey: IRINTXPZAZNXNO-YWVIFJGQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human H4 cells over expressing human APP695 harboring K595N/M596L Swedish double mutant assessed as reduction in Abeta42 production after 24 hrs by Alphalisa assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 472.42, ALogP 3.93, HBA 8, HBD 1, PSA 80.72, QED 0.54
Compound (SMILES): O=C1C=CC(=O)C(c2ccc(C(=O)N3CCNCC3)o2)=C1
InChIKey: FJECTRBTIRFNFS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of SET7 (unknown origin) using biotinylated histone polypeptide as substrate in presence of SAM by AlphaLISA assay
Measurement: IC50 = 66800 nM (pChEMBL 4.170000076293945)
Descriptors: MW 286.29, ALogP 0.42, HBA 5, HBD 1, PSA 79.62, QED 0.8
Compound (SMILES): CCN(c1cc(/C=C/c2cccc(CN(C)C)c2)cc(C(=O)NCc2c(C)c3c([nH]c2=O)CCCC3)c1C)C1CCOCC1
InChIKey: BBSRGGOUJWJDBO-CCEZHUSRSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of wild type EZH2 (unknown origin) by AlphaLISA assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 596.82, ALogP 6.04, HBA 5, HBD 2, PSA 77.67, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)CN1CCOCC1)C(=O)[C@@]1(C)CO1
InChIKey: OHONAMFGDGXRFU-HGPRPZRGSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of LMP2 in human 20S immunoproteasome using Ac-PAL-AMC as substrate after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 1218.28 nM (pChEMBL 5.909999847412109)
Descriptors: MW 542.68, ALogP 0.93, HBA 7, HBD 2, PSA 120.58, QED 0.38
Compound (SMILES): COc1cc2ccnc([C@@H](C)c3ccc(OC)c(OC)c3O)c2cc1OC
InChIKey: BYSHLXLOJYWNSC-LBPRGKRZSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition of human CE2 using fluorescein diacetate as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.42, ALogP 4.13, HBA 6, HBD 1, PSA 70.04, QED 0.7
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc(SCc4ncc(C(C)(C)C)o4)s3)C2)nc1
InChIKey: UVGATDDZBKJSAL-QGZVFWFLSA-N
Target: CDK2/Cyclin A1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P78396
Assay: Inhibition of recombinant human full-length N-terminal GST-tagged CDK2/cyclinA1 expressed in baculovirus infected Sf9 insect cells using FRET-labeled Ser/Thr 12 as substrate measured after 1 hr by Z'-lyte assay
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 526.69, ALogP 4.96, HBA 9, HBD 2, PSA 113.25, QED 0.31
Compound (SMILES): Cc1cc(C)c2[nH]ccc2c1CN1CCCCC1CNC(N)=O
InChIKey: AUMPJBBUBBSASW-UHFFFAOYSA-N
Target: Complement factor B (SINGLE PROTEIN), Homo sapiens
UniProt: P00751
Assay: Inhibition of human serine protease factor B by TR-FRET based competition binding assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 314.43, ALogP 2.81, HBA 2, HBD 3, PSA 74.15, QED 0.81
Compound (SMILES): CC(C)n1cc(C2=C(c3cccc(NC(=O)CF)c3)C(=O)NC2=O)c2cccnc21
InChIKey: DYECYVRAAJOEPA-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta (unknown origin)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 406.42, ALogP 3.09, HBA 5, HBD 2, PSA 93.09, QED 0.64