lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2C#N)CC[C@]314
InChIKey: UEOBNKIXAWAEPT-JVTMTZFISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Measurement of Antagonistic Activity Against Orexin Receptors: The Chinese hamster ovary (CHO) cell lines CHOOX1R and CHOOX2R were established by modifying CHO cells to constantly express the NFAT-luciferase gene and either the human OX1R or human OX2R gene. Those cells were plated at 10,000 cells/well in 96-well multiplates with DMEM (manufactured by Sigma-Aldrich Co. LLC) supplemented with 5% FBS (manufactured by Thermo Scientific Inc.) and incubated at 37° C. and 5% CO2 for 48 hours. After removal of the medium, 100 μL of an assay buffer (20 mM HEPES (manufactured by Sigma-Aldrich Co. LLC), Hank's balanced salt solution (manufactured by Gibco), 0.1% BSA (manufactured by Sigma-Aldrich Co. LLC), 2.5 mM probenecid acid (manufactured by Wako Pure Chemical Industries, Ltd.), pH 7.4) containing 5 μM Fura-2AM (manufactured by Cayman Chemical Co.) was added to each well, and incubated at 37° C. and 5% CO2 for 60 minutes. After removal of the buffer containing Fura-2AM, 75 μL of the assay buffer was added to each well. Then, 25 L of the assay buffer containing a test compound at various concentrations and OX-A (manufactured by Peptide Institute, Inc.) was added to start the reaction. The change in intracellular calcium ion concentration induced by the reaction was evaluated by the ratio of fluorescent intensities, which were measured at a wavelength of 510 nm based on the two wavelength excitation approach using FDSS 7000 (manufactured by Hamamatsu Photonics K.K.) with fluorescence excitation at 340 nm and 380 nm. A concentration-response curve on the antagonistic activity was plotted from the values of maximal fluorescent intensity ratio determined when various concentrations of a test compound were added in the presence of 300 μM of OX-A, where a value of maximal fluorescent intensity ratio determined by adding 300 pM of OX-A alone corresponds to 100% and a value of maximal fluorescent intensity ratio determined by adding the assay buffer alone corresponds to 0%. Based on the resulting non-linear regression curve, the 50% maximal inhibitory concentration (IC50) was calculated. Each test compound was dissolved in DMSO to a concentration of 10 mM (the final concentration of DMSO was 1%), and then diluted with the assay buffer to give a final concentration of 3.0×10−10 M to 1.0×10−5 M (a common ratio of 3), while OX-A was diluted to a final concentration of 300 pM. The experiment was performed in quadruplicate plates, and the results of the four independent measurements were averaged to give the value of each reaction, and then the IC50 of a sample was calculated. If the sample number was 2 or more, the averaged IC50 was used.
Measurement: IC50 = 49.1 nM (pChEMBL 7.309999942779541)
Descriptors: MW 601.68, ALogP 3.24, HBA 8, HBD 1, PSA 133.31, QED 0.43
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)c4ccccc34)c3c(N)ncnc32)C1
InChIKey: NITAZCPUWJICHO-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant GST-tagged EGFR L858R mutant expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 15 mins by HTRF assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.46, ALogP 3.72, HBA 6, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CCCC1
InChIKey: NBXMFZJNUFTSFS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P50172
Assay: Inhibition of mouse 11beta-HSD1
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 341.47, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(C)CCN(CCc1cccc(O)c1)CCc1cccc(O)c1.Cl
InChIKey: PXJGTDWPMUIWEG-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 327.47, ALogP 4.23, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: PQLHKVPYCUVYGV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH1 expressed in HEK293 cell membrane-enriched lysate using AMC arachidonyl amide as substrate preincubated for 50 mins followed by substrate addition measured after 4 hrs by fluorescence analysis
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 472.59, ALogP 4.14, HBA 5, HBD 2, PSA 87.9, QED 0.46
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CCN3CCCC3)[nH]c(=O)c2s1
InChIKey: OAULMYPUJIIBNW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin E1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24864
Assay: Inhibition of full length human CDC2 (1 to 298 residues)/human N-terminal GST-tagged CyclinE1 (1 to 410 residues) expressed in baculovirus expression system using histone H1 as substrate measured after 90 mins by Kinase-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 329.43, ALogP 2.32, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): Oc1ccc(-c2ccc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: OYTWHNGVDJBJBY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y463
Assay: Inhibition of DYRK1B (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 4.91, HBA 2, HBD 3, PSA 56.25, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: QMQUDNTVGCSARB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 92.4 nM (pChEMBL 7.03000020980835)
Descriptors: MW 378.41, ALogP 2.15, HBA 5, HBD 1, PSA 99.23, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cncs2)cc2ccccc21)NCc1ccccn1
InChIKey: IFRLNFINYDTJDH-UHFFFAOYSA-N
Target: NT-3 growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16288
Assay: Inhibition of PK-tagged human TrkC expressed in human U2OS cells assessed as reduction in NT3-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by NT3 stimulation after 3 hrs by PathHunter assay
Measurement: IC50 > 81010 nM (pChEMBL 4.091000080108643)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CN(Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1)C1CC1
InChIKey: SQVAWPTVROSMDK-UHFFFAOYSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of PKCbeta1 (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 469.97, ALogP 5.15, HBA 4, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIKey: BUFYQLCUVMWLQJ-UHFFFAOYSA-N
Target: Intestinal-type alkaline phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P09923
Assay: Inhibition of human IAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 3580 nM (pChEMBL 5.449999809265137)
Descriptors: MW 288.71, ALogP 2.09, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OC)cc1
InChIKey: AGZYQIIURIUQIR-XDJHFCHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to NM23-H2 (unknown origin) by SPR analysis
Measurement: Kd = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 450.56, ALogP 4.63, HBA 6, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): Fc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1F
InChIKey: KBTSIYQBTPNLCP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human wild type ALK using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 405.45, ALogP 5.04, HBA 5, HBD 2, PSA 54.77, QED 0.5
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C1CCCCC1)C(N)=O
InChIKey: HYLUQRNBAYWIEA-MFMCRYCZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 617.75, ALogP 0.16, HBA 8, HBD 8, PSA 247.42, QED 0.07
Compound (SMILES): O=C(Nc1cccc(-c2cnc(-c3c[nH]c4cc(F)ccc34)[nH]2)c1)c1cccnc1
InChIKey: VSZDISKVTQNKQF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 in human H4 cells expressing human APP K595N/M596L double mutant assessed as decrease in amyloid beta 42 and amyloid beta 40 level after overnight incubation by ELISA method
Measurement: EC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 397.41, ALogP 5.01, HBA 3, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: OWWZHJMWAMUMBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 909 nM (pChEMBL 6.039999961853027)
Descriptors: MW 437.95, ALogP 1.93, HBA 5, HBD 3, PSA 107.77, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3C(C(=O)NO)[C@@H]4CC[C@H]3O4)cc2)c2ccccc2n1
InChIKey: WQWVTFKKGIYLJY-APCZXGEWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 497.57, ALogP 2.79, HBA 7, HBD 2, PSA 118.06, QED 0.38
Compound (SMILES): Cc1ccc(OC(C)C)c(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: QSOITUXFYXBROH-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 19588 nM (pChEMBL 4.710000038146973)
Descriptors: MW 342.44, ALogP 4.69, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): C[C@H]1CN(CC2CCCCC2)CCCN1Cc1ccc(Cl)cc1
InChIKey: XQQMPCBIVLIOFP-KRWDZBQOSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma2 receptor in rat liver membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 334.94, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: IYGLBUNIEKVQSZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 407.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): C#Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12
InChIKey: IOGIUPJAOMXLRJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 314.33, ALogP 0.73, HBA 6, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): NS(=O)(=O)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C3=O
InChIKey: CBZLQUNISFBVLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 177.3 nM (pChEMBL 6.75)
Descriptors: MW 556.58, ALogP 0.21, HBA 8, HBD 2, PSA 195.08, QED 0.39
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCC3CCc4ccccc4C3)ccc21
InChIKey: XHJHRZVEARVZGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at human S1P1 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 417.55, ALogP 4.61, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(CCO)nc34)c(C)cn2)c1
InChIKey: UVKZRDUGQUUWLS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) expressed in SBE-bla HEK293T cells assessed as decrease in TGFbeta1-induced Smad2/3 phosphorylation by beta lactamase reporter gene assay
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 377.42, ALogP 3.99, HBA 6, HBD 2, PSA 75.86, QED 0.55
Compound (SMILES): OC(c1cccnc1-c1cc(Cl)cc(Cl)c1)C(c1cccnc1)c1ccccn1
InChIKey: ZDWRNJFIXZYBEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 422.32, ALogP 5.71, HBA 4, HBD 1, PSA 58.9, QED 0.45
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(Cl)cc4)c3c(=O)n12
InChIKey: ISJXWDYGNRAKBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human cytosolic carbonic anhydrase 1 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 9160 nM (pChEMBL 5.039999961853027)
Descriptors: MW 635.49, ALogP 4.89, HBA 10, HBD 1, PSA 151.54, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: AQDACVMGTUFZLP-LDBRAYGESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69,593 from kappa-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 490.45, ALogP 2, HBA 5, HBD 1, PSA 81.16, QED 0.7
Compound (SMILES): CCCN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: UKNINZMNBQHDAV-JOCHJYFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]-S-citalopram dissociation from human SERT allosteric modulator site (S2) expressed in African green monkey COS7 cell membranes after 80 mins by microbeta scintillation counting method
Measurement: EC50 = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 352.45, ALogP 4.59, HBA 3, HBD 0, PSA 36.26, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KAAGNCKZSQTBNH-VNHOCEMUSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Agonist activity at human V1a receptor expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 1008.23
Compound (SMILES): O=C(C1CC1)N1CCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(Cl)cc2)C1
InChIKey: FYTZTJBBBNSPSE-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: PDE1B Inhibitory Assay: PDE1B inhibition was determined by an IMAP TR-FRET assay. The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1B enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/ml Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nl compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters. Ratios of acceptor and donor were then calculated.
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 439.93, ALogP 3.1, HBA 7, HBD 0, PSA 72.5, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(N(C)c2cc(Nc3cccc(C)c3)ncn2)c1
InChIKey: VPJVWGDGKIRLMQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 383.48, ALogP 3.2, HBA 6, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: WNZYHVDGZRQQIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 562.72, ALogP 5.13, HBA 9, HBD 3, PSA 143.02, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)S1
InChIKey: XIQQQMJIHKNXLV-KQWNVCNZSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 11753 nM (pChEMBL 4.929999828338623)
Descriptors: MW 501.41, ALogP 6.9, HBA 4, HBD 1, PSA 51.1, QED 0.31
Compound (SMILES): CCCCCn1c(C)cc(=O)n(CC(=O)NCCCC)c1=O
InChIKey: WIXIPKIILTVDPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at CB2 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 1.42, HBA 5, HBD 1, PSA 73.1, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccccc43)c2c1
InChIKey: OEJQBEJOXJYPRT-NVNXTCNLSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of GAL4 fused TrkA (unknown origin) expressed in PC12 cells transfected with pFA2-Elk plasmid and pFR-luciferase plasmid measured for 18 hrs by luciferase reporter gene assay
Measurement: IC50 = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 290.32, ALogP 3.67, HBA 2, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(C)c(C)cc2C1=O.[Br-]
InChIKey: CFONVLSLTVFJDH-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE in human erythrocytes using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 27.7 nM (pChEMBL 7.559999942779541)
Descriptors: MW 398.53, ALogP 4.75, HBA 2, HBD 0, PSA 38.02, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3C(C)=O)nc2c1
InChIKey: IJDIGKOOZLQGFB-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells using histone H4 as substrate preincubated for 15 mins followed by substrate/S-adenosyl methionine addition measured after 60 mins by alpha LISA assay
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 355.42, ALogP 3.5, HBA 5, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCBr)cc1OC2(C)C
InChIKey: VYUSQGGKDIDBKD-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55,940 from mouse CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 465.43, ALogP 6, HBA 4, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cccnc3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: GEYWBDIFOOXJFR-JPJSVPEHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 (1 to 473 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 1478 nM (pChEMBL 5.829999923706055)
Descriptors: MW 363.46, ALogP 3.42, HBA 5, HBD 1, PSA 69.73, QED 0.89
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DBJGVYJTQHCOAH-KTIGORNTSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC3R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1667
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cnn(C)c2)c1
InChIKey: YXXUFRNFUJOIQQ-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of human c-Kit using poly[Glu:Tyr] (4:1) as substrate measured after 2 hrs in presence of [33gammaP]ATP by P18 ion exchange chromatographic method
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 576.62, ALogP 5.32, HBA 6, HBD 3, PSA 91.29, QED 0.28
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1
InChIKey: JBTKWDQGRKUZCP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 374.46, ALogP 2.06, HBA 5, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCOCC2)CC1
InChIKey: BKZZULBYXNAOKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 368.41, ALogP 2.32, HBA 5, HBD 0, PSA 69.46, QED 0.81
Compound (SMILES): Fc1ccc(CC(c2cccnc2)c2cccnc2)c(-c2cccc(C(F)(F)F)c2)c1
InChIKey: UFSPOROCAWGVQP-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-MK499 from human ERG IKr channel expressed in HEK293 cell membranes
Measurement: IC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 422.43, ALogP 6.68, HBA 2, HBD 0, PSA 25.78, QED 0.34
Compound (SMILES): CONc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: PCYARMBDQFFHSO-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of human N-terminal His6-tagged PI3K p110alpha/p85alpha expressed in baculovirus expression system after 1 hr using AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 689 nM (pChEMBL 6.159999847412109)
Descriptors: MW 441.41, ALogP 1.6, HBA 10, HBD 1, PSA 97.76, QED 0.69
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccc(OC(F)(F)F)c(Cl)c2)NC(=O)c2cnn(C3COC3)n2)CC1
InChIKey: FIQJYMBPLSMXKZ-AWEZNQCLSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 498.85, ALogP 1.91, HBA 8, HBD 2, PSA 131.16, QED 0.57
Compound (SMILES): N#Cc1ccnc2[nH]c(-c3ccc(N4CCNCC4)cc3)cc12
InChIKey: NVTWXXPKCOGVMK-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 303.37, ALogP 2.51, HBA 4, HBD 2, PSA 67.74, QED 0.76
Compound (SMILES): CC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: PRYVZXFJJBFQRT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human dopamine D3 receptor expressed in HEK293 cell membranes after 1 hr by scintillation counting method
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 286.42, ALogP 3.09, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): C#CCOc1ccc(-c2nc3ccccc3c(=O)[nH]2)cc1
InChIKey: OGSJBMHENPCLPK-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human CYP1A2 expressed in yeast microsomal membranes using 7-ethoxyresorufin/3-cyano-7-ethoxycoumarin/7-ethoxy-methyloxy-3-cyanocoumarin as substrate by fluorescence assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 276.3, ALogP 2.6, HBA 3, HBD 1, PSA 54.98, QED 0.75
Compound (SMILES): C[C@@H](Oc1cc2cnn(CCC(=O)O)c2cc1Cl)c1ccccn1.NC(CO)(CO)CO
InChIKey: NSYLINWWWQSXEY-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using kynurenine as substrate measured after 20 hrs by LC-MS/MS analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 345.79, ALogP 3.7, HBA 5, HBD 1, PSA 77.24, QED 0.74
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2CCC[C@@]3(O)[C@H]1C5
InChIKey: FRHCZTIUUCWDEE-DLTLXFJOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]-diprenorphine from recombinant human DOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 287.36, ALogP 1.57, HBA 4, HBD 2, PSA 52.93, QED 0.76
Compound (SMILES): N[C@@H](CCP(=O)(O)C(O)c1ccc(C(F)(F)F)cc1)C(=O)O
InChIKey: KIYMAJZMKUTYMU-FTNKSUMCSA-N
Target: Metabotropic glutamate receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: O00222
Assay: Agonist activity at mGlu8 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 341.22, ALogP 1.77, HBA 4, HBD 4, PSA 120.85, QED 0.59
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)c(=O)[nH]c1ccccc12
InChIKey: UTNZTKXNTBTXTL-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 550.04, ALogP 5.8, HBA 8, HBD 3, PSA 126.07, QED 0.22
Compound (SMILES): CCCCCCCC1OC(=O)c2cc(N3N=C(C)CC3=O)ccc21
InChIKey: CBLDBELOHKLSHL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 328.41, ALogP 4.37, HBA 4, HBD 0, PSA 58.97, QED 0.55
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(=O)O
InChIKey: FGYQREJLQGOMTG-XKIFMCPMSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ4
Assay: Agonist activity at human NMUR2 expressed in CHO cells assessed as increase in intracellular calcium influx after 180 secs by Fluo 4-AM dye based FLIPR assay
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 1288.52
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)nc(CCc1ccc(N)cc1)n2CCN1CCOCC1
InChIKey: DWCHPIPMUGWMGT-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CREBBP (unknown origin) by FRET assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 445.57, ALogP 4.01, HBA 7, HBD 1, PSA 82.34, QED 0.43
Compound (SMILES): Clc1cccc(Cl)c1-c1nc2ccnc(Nc3ccncn3)c2[nH]1
InChIKey: CDCDYSODNYLAPT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) by biochemical assay
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 357.2, ALogP 4.47, HBA 5, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): c1ccc(Oc2cccc(NCc3nc(-c4ccncc4)n[nH]3)c2)cc1
InChIKey: RSCLSNKPENXWDW-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human N-terminal GST-tagged ROCK2 catalytic domain (1 to 553 residues) expressed in baculovirus expression system using STK 2-biotin as substrate measured after 60 mins by HTRF/TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.39, ALogP 4.27, HBA 5, HBD 2, PSA 75.72, QED 0.55
Compound (SMILES): CC(C)[C@@H](CO)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: VBYRFFCBZNEHAL-CYBMUJFWSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human recombinant CDK5/p25 after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 297.36, ALogP 2.22, HBA 6, HBD 2, PSA 75.34, QED 0.76
Compound (SMILES): O=C(O)C[C@@H]1CCCN1c1ccc(Oc2cccc(Cl)c2)cc1
InChIKey: PGDDVDFESYBPON-HNNXBMFYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q76JU9
Assay: Agonist activity at mouse GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 > 16000 nM (pChEMBL 4.796000003814697)
Descriptors: MW 331.8, ALogP 4.58, HBA 3, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): CCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: UUGKUAPXWUSTOD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]MRS-1754 from human adenosine A2B receptor expressed in HEK293 cell membranes after 90 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.39, ALogP 4.26, HBA 5, HBD 1, PSA 72.8, QED 0.72
Compound (SMILES): C#CCN(CCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: WUVKEPSRWQCJFN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 362.47, ALogP 3.87, HBA 3, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CCOC(=O)C1=C(N)n2c(=O)ccc(=O)n2C1c1ccccc1O
InChIKey: IJKTZMQKLGUFEI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 (unknown origin) using arachidonic acid as substrate pretreated for 10 mins followed by substrate addition measured after 2 mins by enzyme-immunoassay
Measurement: IC50 = 90.1 nM (pChEMBL 7.039999961853027)
Descriptors: MW 329.31, ALogP 0.01, HBA 8, HBD 2, PSA 116.55, QED 0.77
Compound (SMILES): COc1ccccc1CN1C[C@H](c2cn(C)c3ccccc23)[C@@H](N(C)C)C1
InChIKey: CXQQECCQTKSQKN-IRLDBZIGSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to biotin labelled human EED (78 to 441 residues) by SPR assay
Measurement: Kd = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 363.51, ALogP 3.72, HBA 4, HBD 0, PSA 20.64, QED 0.69
Compound (SMILES): Cc1[nH]nc(Nc2nc(Sc3ccc(NC(=O)C4CC4)cc3)nc(N3CCN(C)CC3)n2)c1C
InChIKey: MCOKWUXZSLPPNA-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60855
Assay: Inhibition of RIPK1 in mouse L929sA cells transfected with human Fas assessed as inhibition in TNF-induced necroptosis pretreated for 24 hrs followed by TNF and zVAD.fmk addition measured after 3 hrs by Hoechst 33342/propidium iodide staining-based assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 479.61, ALogP 3.21, HBA 9, HBD 3, PSA 114.96, QED 0.47
Compound (SMILES): Cc1csc2nc(C(=O)NCc3cccc(CNC(=O)Cc4nc[nH]n4)c3)[nH]c(=O)c12
InChIKey: JRBXTZBABOIXPG-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 437.49, ALogP 1.2, HBA 7, HBD 4, PSA 145.52, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]3CSSC[C@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N3)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N2
InChIKey: MMRKGTJWQNIZFW-VNINGPJYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis lethal factor protease preincubated for 30 mins prior to addition of substrate containing fluorescent proteins CyPet and YPet measured every 2 mins for 3 hrs by FRET assay
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 2607.2
Compound (SMILES): Cc1coc2c1C(=O)C(=O)c1c(C)ccc(C)c1-2
InChIKey: RGZIGPMJBPTDBT-UHFFFAOYSA-N
Target: NADPH--cytochrome P450 reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P16435
Assay: Substrate activity at CPR in human L02 cells assessed as CPR-mediated one-electron reduction of compound by measuring cell growth inhibition treated for 24 hrs measured after 72 hrs by MTT assay
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 240.26, ALogP 3.25, HBA 3, HBD 0, PSA 47.28, QED 0.66
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2nc(N)nc3[nH]cc(C#N)c23)cc1
InChIKey: CFPQMSUBMUUGEW-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant full length human IKKbeta expressed in baculovirus infected sf9 insect cells using biotinylated IkBalpha as substrate after 60 mins by DELFIA
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 328.36, ALogP 0.99, HBA 6, HBD 3, PSA 137.55, QED 0.66
Compound (SMILES): Cl.NCCCCN1N=C(/C=C/c2ccc(O)cc2)c2ccccc2N(Cc2ccc3ccccc3c2)C1=O
InChIKey: NNAVYCNBUFYYLL-LSJACRKWSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49684
Assay: Allosteric modulation of urotensin-2 receptor in Sprague-Dawley rat thoracic aorta assessed as change in URP-mediated aortic ring contraction by measuring URP pEC50 at 10'-5M preincubated for 15 mins followed by URP addition (Rvb = 8.09 +/- 0.03 No_unit)
Measurement: EC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 490.61, ALogP 6.14, HBA 4, HBD 2, PSA 82.16, QED 0.29
Compound (SMILES): C=CC(=O)N1C[C@@H](C)C[C@@H](Nc2ncnc3[nH]ccc23)C1
InChIKey: TVXJKTOQQYIZSA-WDEREUQCSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: JAK Caliper Enzyme Assay: Test article was solubilized in dimethyl sulfoxide (DMSO) to a stock concentration of 30 mM. An 11-point half log dilution series was created in DMSO with a top concentration of 600 μM. The test compound plate also contained positive control wells containing a known inhibitor to define 100% inhibition and negative control wells containing DMSO to define no inhibition. The compound plates were diluted 1 to 60 resulting in a top final assay compound concentration of 10 μM and a 2% DMSO concentration.Test article and assay controls were added to a 384-well plate. Reaction mixtures contained 20 mM HEPES, pH 7.4, 10 mM magnesium chloride, 0.01% bovine serum albumin (BSA), 0.0005% Tween 20, 4 μM ATP and 1 μM peptide substrate. The JAK3 assays contained 1 μM of the JAKtide peptide (FITC-KGGEEEEYFELVKK). The assays were initiated by the addition 1 nM JAK3 enzyme and were incubated at room temperature 75 minutes for JAK3. Enzyme concentrations and incubation times were optimized for each new enzyme preps and were modified slightly over time to ensure 20%-30% phosphorylation. The assays were stopped with a final concentration of 10 mM EDTA, 0.1% Coating Reagent and 100 mM HEPES, pH=7.4. The assay plates were placed on a Caliper Life Science Lab Chip 3000 (LC3000) instrument, and each well was sampled using appropriate separation conditions to measure the unphosphorylated and phosphorylated peptide.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 285.35, ALogP 1.79, HBA 4, HBD 2, PSA 73.91, QED 0.84
Compound (SMILES): O=C(O)C[C@@H]1N=C(c2ccccc2)c2ccccc2N(CCCCC(=O)NO)C1=O
InChIKey: XQMOVPWUZIEWBO-KRWDZBQOSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.44, ALogP 2.39, HBA 5, HBD 3, PSA 119.3, QED 0.35
Compound (SMILES): Cc1cc(N)nc(CCc2cccc(CCCN(C)C)c2)c1
InChIKey: QSJQTEGTURZDIY-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human neuronal NOS expressed in Escherichia coli using L-arginine as substrate assessed as reduction in NO production by measuring oxidation of oxyHb to metHb measured for 6 mins by hemoglobin- NO capture assay
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 297.45, ALogP 3.25, HBA 3, HBD 1, PSA 42.15, QED 0.85
Compound (SMILES): CC(=O)N1CCN(c2cccc(-c3cc(-c4nnc(C(C)C)o4)c4c(N)ncnn34)c2)C(=O)C1(C)C
InChIKey: BZFYKNDIMPKFTP-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta in human whole blood assessed as reduction in anti-IgD-mediated B-cell activation by measuring decrease in CD19+ cells expressing CD69 preincubated for 1 hr followed by IgD activation measured after overnight incubation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 488.55, ALogP 3.13, HBA 9, HBD 1, PSA 135.75, QED 0.46
Compound (SMILES): O=S(=O)(NCCCCN1CC=C(c2c[nH]c3ccc(Cl)cc23)CC1)c1ccc2ccccc2c1
InChIKey: OHLNGDFTLNKGPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-LSD from human 5-HT7 receptor expressed in CHO-K1 cell membranes after 120 mins by scintillation counting
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 494.06, ALogP 5.82, HBA 3, HBD 2, PSA 65.2, QED 0.3
Compound (SMILES): CCc1ccc2c(/C=C3\Oc4c(ccc(OC)c4CN4CCNCC4)C3=O)c[nH]c2n1
InChIKey: JDVZPUBQXKOGSV-MTJSOVHGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 418.5, ALogP 3.16, HBA 6, HBD 2, PSA 79.48, QED 0.62
Compound (SMILES): Cc1ccsc1CNc1cnn(C)c(=O)c1Cl
InChIKey: UTXFLBKLCRBXBW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of GSK3103956A from human BRD4 (1 to 477 residues) BD1 Y390A mutant incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 269.76, ALogP 2.42, HBA 5, HBD 1, PSA 46.92, QED 0.93
Compound (SMILES): NC(=O)c1sc(Oc2ccc(N)nc2)c2c1CCc1cnsc1-2
InChIKey: MIRNBYWEECOSRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 344.42, ALogP 2.84, HBA 7, HBD 2, PSA 104.12, QED 0.76
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc2c(c1)C(NC(=O)Nc1cccc(Cl)c1)CC(C)(C)O2
InChIKey: AWBDPWSULFCJEF-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of N-terminal His-tagged recombinant human SIRT-2 expressed in Escherichia coli using Fluor-de-Lys-SIRT1 as substrate after 15 mins by fluorescence assay
Measurement: IC50 = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 445.95, ALogP 6.11, HBA 4, HBD 3, PSA 88.69, QED 0.53
Compound (SMILES): COc1cc2nc(N(C)C3CCC3)nc(NC3CCN(C)CC3)c2cc1OC
InChIKey: NDEREOOBAVLGBN-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H9B1
Assay: Inhibition of human GLP catalytic domain (951 to 1235 residues) expressed in Escherichia coli BL21 (DE3) using biotinylated H3 (1 to 25 residues) as substrate preincubated for 20 mins in presence of [3H]SAM measured after 2 hrs by scintillation proximity assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 385.51, ALogP 3.14, HBA 7, HBD 1, PSA 62.75, QED 0.82
Compound (SMILES): CCCCN1CCC(N(Cc2ccccc2)C(=O)Nc2ccc(Cl)c(Cl)c2)CC1
InChIKey: VPHJABWIKCBGMC-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of DCN1 (unknown origin) dependent cullin neddylation assessed as decrease in NEDD8 transfer from UBE2M to CUL2 using CUL2 as substrate preincubated for 15 mins in presence of ATP followed by substrate addition by fluorescence imaging analysis
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 434.41, ALogP 6.29, HBA 2, HBD 1, PSA 35.58, QED 0.56
Compound (SMILES): Cc1cc(/C=C2\SC(=O)NC2=O)c(C)n1-c1ccc(-c2ccc(/C=C3\SC(=O)NC3=O)c(Cl)c2)cc1
InChIKey: PUKMEKVQVLYPHD-IINORCHSSA-N
Target: Glutaminase liver isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UI32
Assay: Inhibition of recombinant human His-tagged GAB (P56 to V602 residues) expressed in Escherichia coli C41(DE3)pLysS using glutamine as substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 4188 nM (pChEMBL 5.380000114440918)
Descriptors: MW 536.03, ALogP 6.06, HBA 7, HBD 2, PSA 97.27, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CCN(C(=O)C1CCN(c3cc(Oc4ccc(F)cc4F)ncn3)CC1)C2
InChIKey: RDTCNPIZOSJHFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at recombinant human M4 receptor expressed in CHO cells co-expressing Gqi5 by calcium mobilization assay
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 480.52, ALogP 4.36, HBA 6, HBD 0, PSA 67.79, QED 0.54
Compound (SMILES): CNS(=O)(=O)c1ccc(S(C)(=O)=O)c(Nc2cc(Nc3ccc(Cl)cn3)ncn2)c1
InChIKey: RHWOBHBDPJEVSK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculovirus expression system assessed as reduction in MEK phosphorylation by measuring ADP production by BRAMA
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 468.95, ALogP 2.32, HBA 9, HBD 3, PSA 143.04, QED 0.48
Compound (SMILES): Cc1cc(F)c(NC(=O)c2ccccc2)cc1Nc1ccc2c(c1)CCc1ccc(C(=O)NC[C@@H](O)CO)cc1C2=O
InChIKey: AHUUXOYBZUAGAN-RUZDIDTESA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK (unknown origin) by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 567.62, ALogP 4.54, HBA 6, HBD 5, PSA 127.76, QED 0.21
Compound (SMILES): COc1ccc(-c2nc3ccccc3c(C(=O)N[C@@H](C)c3ccccc3)c2CN2CCC(N3CCCCC3)CC2)cc1
InChIKey: JPSDEHLEZUNMAR-SANMLTNESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9ERZ8
Assay: Antagonist activity at rat TRPV4 expressed in HEK293 cells assessed as inhibition of GSK634775A-induced calcium influx preincubated for 10 mins followed by GSK634775A addition by Fura-4 dye based FLIPR assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 562.76, ALogP 6.85, HBA 5, HBD 1, PSA 57.7, QED 0.25
Compound (SMILES): Cl.Cl.O=C(Nc1ccc(O[C@H]2CCNC2)c(-c2ccc(F)cc2)c1)c1ccc(O[C@H]2CCNC2)c(-c2ccc(F)c(F)c2)c1
InChIKey: XSSFZCLVXBYISR-HWTGJJCHSA-N
Target: Catenin beta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P35222
Assay: Binding affinity to beta-catenin L156S/L178S mutant (unknown origin) expressed in Escherichia coli BL21 DE3 incubated for 3 hrs by fluorescence polarization assay
Measurement: Kd > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 573.62, ALogP 6.17, HBA 5, HBD 3, PSA 71.62, QED 0.24
Compound (SMILES): NCCn1c(-c2ccccc2)nc2cc(Cl)ccc2c1=O
InChIKey: QOWAEYZXMPTATE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR preincubated for 5 mins with substrate followed by ATP addition measured after 30 mins by HTRF method
Measurement: IC50 = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 299.76, ALogP 2.68, HBA 4, HBD 1, PSA 60.91, QED 0.81
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: PZCJNTKQWIUMGV-IFLLZMBLSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant human furin expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 1045.41