lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NC12CC(c3cnn([C@H]4C[C@@H](OC(F)(F)F)C4)c3)(C1)C2
InChIKey: WOBVOKDZYYVQOA-UCHVWPQTSA-N
Target: Cyclic AMP-dependent transcription factor ATF-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P18848
Assay: Activation of ATF4 ( unknown origin) expressed in human H4 cells incubated for 24 hrs by reporter gene assay
Measurement: IC50 = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 455.86, ALogP 4.15, HBA 5, HBD 1, PSA 65.38, QED 0.68
Compound (SMILES): CCCC[C@H](NC(=O)c1[nH]c2c(c1C)C(=O)CC(C)(C)C2)C(=O)NCc1ccc(CN(C)C)cc1
InChIKey: FJJHERPTGMLTTQ-NRFANRHFSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of G9a (unknown origin)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 480.65, ALogP 4.14, HBA 4, HBD 3, PSA 94.3, QED 0.48
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4ccccc4C(F)(F)F)nc32)cc1
InChIKey: QQNWJEKULQKUQP-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 194.6 nM (pChEMBL 6.710000038146973)
Descriptors: MW 557.5, ALogP 6.99, HBA 6, HBD 0, PSA 65.6, QED 0.22
Compound (SMILES): O=C([O-])c1ccccc1C(O)CCCN1CCN(C(=O)C2Cc3cccc(Cl)c3N2)CC1.[Na+]
InChIKey: GLAAZJHGRHGARO-UHFFFAOYSA-M
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 457.96, ALogP 3.03, HBA 5, HBD 3, PSA 93.11, QED 0.59
Compound (SMILES): CCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O.Cl
InChIKey: ZHXPPQIQAUQDQP-NZKIOLFWSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 219.28, ALogP -1.41, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): COc1ccc2c(c1)CC1(Cc3nnc([C@H]4CC[C@H](Oc5ccccn5)CC4)n3-2)OCCO1
InChIKey: MOQOXSPEIBDNNE-UAPYVXQJSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 448.52, ALogP 3.62, HBA 8, HBD 0, PSA 80.52, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)n1ccc2c(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc21
InChIKey: JJUYPUPBWHCOQR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 516.64, ALogP 5.25, HBA 5, HBD 1, PSA 61.34, QED 0.32
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4nc(C(F)(F)F)cn4C(C)C)c(F)c3)c2n1
InChIKey: BLJFHWMAIJGAAX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 579.56, ALogP 5.79, HBA 9, HBD 0, PSA 100.61, QED 0.23
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cncnc3C(F)(F)F)CC2)s1
InChIKey: JVMLYBDKIUIWME-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 123.1 nM (pChEMBL 6.909999847412109)
Descriptors: MW 409.44, ALogP 3.17, HBA 6, HBD 1, PSA 71.01, QED 0.79
Compound (SMILES): CC(=O)Nc1c(C)[nH]c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)c1C
InChIKey: KIMFTGWRVSFXDI-YVLHZVERSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 476.54, ALogP 5.01, HBA 5, HBD 5, PSA 141.15, QED 0.34
Compound (SMILES): C#CCN1C(=O)CNC(=O)/C1=C/c1ccc(C(=O)Nc2cccc(C(=O)NO)c2)cc1
InChIKey: CHWLAQXSGWERMB-WQRHYEAKSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 418.41, ALogP 0.99, HBA 5, HBD 4, PSA 127.84, QED 0.25
Compound (SMILES): Cc1ccc(C[C@@H](CNC(=O)c2cccnn2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: TZLCYFZMFJQKGP-VWLOTQADSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 490.61, ALogP 4.59, HBA 6, HBD 2, PSA 88.59, QED 0.33
Compound (SMILES): COCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(-c3ccc(F)c(OC)n3)cc2)C1
InChIKey: JKHVVPJIJPXGAS-MWVDVNALSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based microplate reader assay
Measurement: IC50 = 3.309 nM (pChEMBL 8.479999542236328)
Descriptors: MW 609.72, ALogP 4.69, HBA 7, HBD 1, PSA 96.89, QED 0.34
Compound (SMILES): Nc1nc2cc(CC[C@H]3C[C@@H](Nc4ncnc(N)c4C(=O)c4ccsc4)[C@H](O)[C@@H]3O)ccc2cc1Br
InChIKey: QLOQIQDRJIKLIO-GCPVUHDESA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity (unknown origin) using histone H4/SAM as substrate incubated for 80 mins by AlphaLISA assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 569.49, ALogP 3.4, HBA 10, HBD 5, PSA 160.27, QED 0.21
Compound (SMILES): Cc1ccc(C[C@@H](C(=O)N2CCC(O)CC2)n2c(=N)n(C(C)c3ccc(C)cc3)c3ccccc32)cc1
InChIKey: YGPIJLZLBRLAQQ-IZCXSWDTSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 496.66, ALogP 4.92, HBA 5, HBD 2, PSA 74.25, QED 0.4
Compound (SMILES): N#Cc1ccc(-n2nccc2-c2ccc3nnn(-c4cccc(O)c4)c3c2)cc1
InChIKey: YBPYLYSTVWYZMC-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant Ecto-5'-nucleotidase
Measurement: IC50 > 0.1 nM (pChEMBL 10)
Descriptors: MW 378.4, ALogP 3.85, HBA 7, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): O=C(NNC(=S)Nc1ccccc1OC(F)(F)F)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: KROKFOMEYNEAEY-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 10990 nM (pChEMBL 4.960000038146973)
Descriptors: MW 521.52, ALogP 5.91, HBA 4, HBD 4, PSA 91.07, QED 0.17
Compound (SMILES): NCC1(Cc2ccccc2)CCN(c2cnc(Sc3ccnc(N)c3Cl)c(N)n2)CC1
InChIKey: WNCPTRVBQYUQCO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of LN(pY)IDLDLV(dPEG8)LST(pY)ASINFQKASINFQK-NH2-activated SHP2 (unknown origin) using DiFMUP as substrate pretreated with enzyme for 30 mins followed by substrate addition and measured after 30 mins by fluorescence based microplate reader analysis
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 456.02, ALogP 3.63, HBA 8, HBD 3, PSA 119.97, QED 0.51
Compound (SMILES): COc1ccc(-c2c3c([nH]c(=O)c2C#N)-c2ccc(OC)cc2CC3)cc1
InChIKey: MQJLJWOEHOSPKG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.4, ALogP 3.7, HBA 4, HBD 1, PSA 75.11, QED 0.77
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1ccc(Cl)cc1)C(=O)NC1CC1
InChIKey: SEDIUFQWBGVUOX-JLHYYAGUSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 7310 nM (pChEMBL 5.139999866485596)
Descriptors: MW 352.84, ALogP 2.33, HBA 4, HBD 1, PSA 87.03, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC#N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O
InChIKey: FQUDKMBHLWDJCH-BDEQMLCRSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal MDMX (23 to 111 residues) (unknown origin) extracted from Escherichia coli BL21-Gold (DE3) assessed as dissociation constant by FRET analysis
Measurement: Kd = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 1663.9
Compound (SMILES): Cc1nc2ncnn2c(N(C)C)c1CCc1ccccc1
InChIKey: PGRBQTFBADUOBG-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 281.36, ALogP 2.28, HBA 5, HBD 0, PSA 46.32, QED 0.74
Compound (SMILES): Cc1cc(C)c(/C=C2\C(=O)Nc3cc(NC(=O)Nc4cc(C(C)(C)C)on4)ccc32)[nH]1
InChIKey: XCUFNPDPRQPLAZ-YBEGLDIGSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF-1R (unknown origin) incubated for 30 mins in presence of ATP by mobility shift assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 419.49, ALogP 5.05, HBA 4, HBD 4, PSA 112.05, QED 0.44
Compound (SMILES): C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC5(C4)CN(S(C)(=O)=O)C5)nc3)c2c1)c1c(Cl)cncc1Cl
InChIKey: JOAFWIHZEBKYQK-OAHLLOKOSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of FGFR3 N540K mutant (unknown origin) by NanoBRET assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 559.48, ALogP 4.55, HBA 7, HBD 1, PSA 104.31, QED 0.37
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6(O)COC6)cc5)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: JWNXYIAOFBNNIK-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 3.08 nM (pChEMBL 8.510000228881836)
Descriptors: MW 584.67, ALogP 4.09, HBA 9, HBD 2, PSA 119.17, QED 0.28
Compound (SMILES): COc1ccc(F)cc1CNc1ccc2[nH]nc(C(=O)N3CCC(F)(F)C3)c2c1
InChIKey: RMRANLOUHWBECX-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 33130 nM (pChEMBL 4.480000019073486)
Descriptors: MW 404.39, ALogP 3.8, HBA 4, HBD 2, PSA 70.25, QED 0.68
Compound (SMILES): Cc1ccc(C[C@@H](CS(C)(=O)=O)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: UVDULTWMYOUDPV-QHCPKHFHSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 447.6, ALogP 4.42, HBA 5, HBD 1, PSA 67.85, QED 0.46
Compound (SMILES): CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1C[C@H](OC(F)F)C[C@H]1C(=O)N[C@H](C#N)C[C@@H]1CCNC1=O
InChIKey: FOLDBAVMYDFVHK-PDWCTOEPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-Cov-2 MPro assessed as inhibition constant by FRET assay
Measurement: Ki = 2.83 nM (pChEMBL 8.550000190734863)
Descriptors: MW 525.48, ALogP 0.82, HBA 6, HBD 3, PSA 140.63, QED 0.4
Compound (SMILES): CCN(CC)Cc1ccccc1CNC(=O)c1cccc(NC(=O)c2cccc(C(=O)NO)c2)c1
InChIKey: DQAVDNDLZPSMGW-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 474.56, ALogP 3.83, HBA 5, HBD 4, PSA 110.77, QED 0.26
Compound (SMILES): C/C=C(\C)C(=O)OC[C@]12C(=O)CCC[C@@H]1[C@@](C)(CCC1=CC(=O)OC1)[C@H](C)C[C@@H]2OC(C)=O
InChIKey: XBVQDBZRXLOQRK-OLXSTVHYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 5230 nM (pChEMBL 5.28000020980835)
Descriptors: MW 460.57, ALogP 4.09, HBA 7, HBD 0, PSA 95.97, QED 0.32
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(F)c(C(F)(F)F)c1)NC2(C)C
InChIKey: PAVKAJAAOAJKKE-IOASZLSFSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Inhibition of epibatidine-induced receptor activation at rat alpha3beta4 nAChR expressed in HEK293 cells assessed as reduction in calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR assay
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 327.37, ALogP 5.24, HBA 1, HBD 1, PSA 12.03, QED 0.55
Compound (SMILES): Cc1cc(Nc2ccc(F)c(C[C@@]3(C(=O)O)CCN(Cc4cccc(Cl)c4F)[C@H](C)C3)n2)n[nH]1
InChIKey: YQQZZYYQTCPEAS-OYLFLEFRSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Evaluation of Aurora a and Aurora B Inhibitory EffectKinase Assay: Experimental Methods:(1) Prepare a 1× kinase buffer [50 mM 4-(2-hydroxyethyl)-1-piperazineethanesulfonic acid (HEPES), PH 7.5, 0.01% Brij-35, 10 mM MgCl2, 2 mM dithiothreitol (DTT)].(2) Prepare compound:The testing compound was dissolved with DMSO. The testing compound was diluted up to 100× final concentration in a 384-well plate. Transfer 250 nL of the compound dilution to a 384-well assay plate using Echo 550. 100% DMSO of 250 nL was added to the negative control well and the positive control well.(3) Prepare a 2.5× enzyme solution using the above 1× kinase buffer.(4) Add 10 μL of the 2.5× enzyme solution to the compound well and the positive control well of the 384-well assay plate. Add 10 μL of the 1× kinase buffer to the negative control well.(5) The 384-well plate was centrifuged at 1000 rpm for 30 seconds and incubated at room temperature for 10 min.(6) A mixture of ATP and Kinase substrate 21 with a final concentration of 25/15× was prepared by the 1× kinase buffer.(7) Add 15 μL of the mixture of 25/15×ATP and kinase substrate solution 21 to start reaction.(8) The 384-well plate was centrifuged at 1000 rpm for 30 seconds and incubated at room temperature.(9) 30 μL of the stop and detection buffer was added to stop the kinase reaction and centrifuged at 1000 rpm for 30 seconds.(10) Collect data on Caliper EZ ReaderII.Data Analysis:
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 489.95, ALogP 5.09, HBA 5, HBD 3, PSA 94.14, QED 0.43
Compound (SMILES): O=C1CN(C(=O)N2C(c3ccc4c(c3)NC(=O)CNC4=O)=N[C@@H](c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)CCN1
InChIKey: RBPMTSWCNAXIST-IZZNHLLZSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Binding affinity to N-terminal human MDMX (22 to 110 residues) extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant
Measurement: Kd = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 591.46, ALogP 3.77, HBA 5, HBD 3, PSA 123.21, QED 0.43
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(c1ccc(OCCCn2ccnc2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: SQBUVPLMKSCTDI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 48700 nM (pChEMBL 4.309999942779541)
Descriptors: MW 447.52, ALogP 4.98, HBA 6, HBD 0, PSA 73.66, QED 0.37
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ncc(CNC3CCCC3)s2)c1
InChIKey: UVFPUDLNCRRTFG-LJQANCHMSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS CoV-2 PL protease (1564 to 1878 residues) expressed in BL21 (DE3) cells using Z-RLRGG-AMC as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by fluorescence based analysis
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 489.69, ALogP 5.03, HBA 6, HBD 4, PSA 78.08, QED 0.34
Compound (SMILES): CCCCCCC[C@@H](O)[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O.Cl
InChIKey: CDOMZXDJQSLVRW-LGMIPUOXSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibition of rat intestinal alpha-glucosidase using p-nitrophenyl glycoside as substrate assessed as D-glucose release by colorimetric analysis
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 261.36, ALogP -0.24, HBA 5, HBD 5, PSA 92.95, QED 0.39
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@H](C)NC(=O)c4ccc([N+](=O)[O-])c(OCC(C)C)c4)ccc2C)C3)cn1
InChIKey: GVJKTJRTPJJYDM-QFIPXVFZSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 39.5 nM (pChEMBL 7.400000095367432)
Descriptors: MW 667.73, ALogP 5.51, HBA 10, HBD 3, PSA 184.82, QED 0.14
Compound (SMILES): COc1ncnc(C2CC2)c1-c1ncc2ccc(=O)n(Cc3ccc(-c4cccc(C(F)(F)F)n4)cc3)c2n1
InChIKey: QLICYNOLYRGEQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 = 59.9 nM (pChEMBL 7.21999979019165)
Descriptors: MW 530.51, ALogP 5.26, HBA 8, HBD 0, PSA 95.68, QED 0.3
Compound (SMILES): CCOC(=O)C(=O)N1CCOC(c2ccccc2OC)c2cc(Cl)ccc2N(CC(C)(C)C)C(=O)CC1
InChIKey: IFILUYSWXNQWAW-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of squalene synthase in rat liver microsomes using [3H] farnesyl pyrophosphate as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by liquid scintillation counter analysis
Measurement: IC50 > 600 nM (pChEMBL 6.2220001220703125)
Descriptors: MW 531.05, ALogP 4.63, HBA 6, HBD 0, PSA 85.38, QED 0.42
Compound (SMILES): COc1ccc(-c2ccc(S(=O)(=O)NC(=O)Nc3c(-c4cccc(OC)c4)ccc4c3CCC4)s2)cc1
InChIKey: VDOXWTHVQKBUMZ-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of LPS/nigericin-induced caspase-1 activation
Measurement: IC50 = 9402 nM (pChEMBL 5.03000020980835)
Descriptors: MW 534.66, ALogP 6.1, HBA 6, HBD 2, PSA 93.73, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccccc3)n2)cc1
InChIKey: KWQRLHRLFZGQKL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of recombinant mouse EGFR by ELISA
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 452.92, ALogP 4.09, HBA 5, HBD 2, PSA 107.08, QED 0.48
Compound (SMILES): COc1cccc(OC)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)C1
InChIKey: ZZDUTFIMPHMJOV-LJQANCHMSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 527.54, ALogP 5.35, HBA 7, HBD 0, PSA 57.86, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(CN2CCc3[nH]c4ccccc4c3C2)cc1)NO
InChIKey: GJANBYAVTCKUII-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 347.42, ALogP 3.24, HBA 3, HBD 3, PSA 68.36, QED 0.39
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)[C@@H](CC(C)C)NC(=O)c4ccc([N+](=O)[O-])c(OCC(C)C)c4)ccc2C)C3)cn1
InChIKey: RKVPYBQMVIFHRG-GDLZYMKVSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 709.81, ALogP 6.53, HBA 10, HBD 3, PSA 184.82, QED 0.1
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCCc4c[nH]c5ccc(F)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: ABFTVVFKDZJZBE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 483.59, ALogP 4.75, HBA 4, HBD 2, PSA 60.06, QED 0.35
Compound (SMILES): CCC(C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](O)[C@]2(C)[C@@H]1CCC[C@H]2C(=O)OC)C1=CC(=O)OC1
InChIKey: KZMSXGBARCOLED-TUEBXCRUSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 464.6, ALogP 3.82, HBA 7, HBD 1, PSA 99.13, QED 0.45
Compound (SMILES): Cc1ncc(S(=O)(=O)N2CCC(c3cn4ncnc4c(F)c3C)CC2)s1
InChIKey: KGTDHUZOHFPFNM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: EC50 = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 395.49, ALogP 2.51, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): COc1ccccc1S(=O)(=O)Nc1cc2c(cc1NC(=O)N1CCN(C)CC1)NC(=O)C2=C(C)C
InChIKey: LZMKGRRJLHDWQL-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 499.59, ALogP 3.02, HBA 6, HBD 3, PSA 120.08, QED 0.54
Compound (SMILES): CCN(c1cc(F)c(NC(=O)c2ccnn(-c3ccc(F)cc3)c2=O)cc1F)c1cccn2nccc12
InChIKey: SSNHETNTQAPUFV-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 504.47, ALogP 4.71, HBA 7, HBD 1, PSA 84.53, QED 0.36
Compound (SMILES): O=C1/C(=C/c2ccc(OCc3ccccc3F)cc2)Oc2cc(O)ccc21
InChIKey: WULUOOFIIFRVQW-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 362.36, ALogP 4.73, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)CC)C(=O)N2Cc3ccccc3C[C@H]2C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: HQSQCZJAEMGVDQ-RKSOESESSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 1131.35
Compound (SMILES): c1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)nc1
InChIKey: RZDNWNGPFASDIA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 47100 nM (pChEMBL 4.329999923706055)
Descriptors: MW 328.38, ALogP 4.41, HBA 5, HBD 1, PSA 63.84, QED 0.59
Compound (SMILES): N#Cc1ccc2[nH]cc(CCCCN3CCC(c4cccc5c(S(=O)(=O)c6ccccc6)c[nH]c45)CC3)c2c1
InChIKey: REVKESRNKXNYIF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 536.7, ALogP 6.56, HBA 4, HBD 2, PSA 92.75, QED 0.22
Compound (SMILES): Cc1ccc(C[C@@H](COCCN(C)C)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: OLMANYNPUIMKGU-SANMLTNESA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 3980 nM (pChEMBL 5.400000095367432)
Descriptors: MW 456.63, ALogP 4.95, HBA 5, HBD 1, PSA 46.18, QED 0.34
Compound (SMILES): CCOc1ccccc1-c1nc(C(=O)NC/C=C/S(C)(=O)=O)no1
InChIKey: MQJCQPCNWYWQER-UXBLZVDNSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 351.38, ALogP 1.42, HBA 7, HBD 1, PSA 111.39, QED 0.8
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)c(C)[nH]1
InChIKey: SRZARTLJEMTYPM-YRNVUSSQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 362.45, ALogP 2.68, HBA 4, HBD 2, PSA 88.26, QED 0.79
Compound (SMILES): CC(c1ccc(CC(=O)N2CCN(c3ccc(C#N)nn3)CC2)cc1)C(F)(F)F
InChIKey: VYMLCXOMLAPNOR-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of PANK3 (unknown origin) using D-[1-14C]pantothenate as substrate incubated for 10 mins in presence of ATP by scintillation counting analysis
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 403.41, ALogP 2.91, HBA 5, HBD 0, PSA 73.12, QED 0.78
Compound (SMILES): Cc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)CNC(=O)c4ccc([N+](=O)[O-])c(OCC(C)C)c4)ccc2C)C3)cn1
InChIKey: FWXYBJUQFYOYFL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 38.7 nM (pChEMBL 7.409999847412109)
Descriptors: MW 653.7, ALogP 5.12, HBA 10, HBD 3, PSA 184.82, QED 0.14
Compound (SMILES): OCCn1ncc2cc(-c3ccc4nnc(Cc5ccc6ncccc6c5)n4n3)ccc21
InChIKey: WNHIHSWTFPUNSA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-Met (unknown origin) preincubated for 10 mins followed by substrate and ATP addition measured after 50 mins by fluorescence based microtiter-plate reader analysis
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 421.46, ALogP 3.27, HBA 8, HBD 1, PSA 94.02, QED 0.46
Compound (SMILES): N#Cc1ccccc1COc1cnc(-n2cc(C(=O)O)cn2)nc1
InChIKey: QERMGWXSGKKDNM-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 321.3, ALogP 1.81, HBA 7, HBD 1, PSA 113.92, QED 0.76
Compound (SMILES): CCCCCCNc1cc(O)cc(=O)[nH]1
InChIKey: QVGUEPWWQHQHTP-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at GPR84 (unknown origin) expressed in HTLA cells assessed as beta-arrestin recruitment incubated for 1 day by PRESTO-Tango assay
Measurement: EC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 210.28, ALogP 2.07, HBA 3, HBD 3, PSA 65.12, QED 0.63
Compound (SMILES): Cc1cccc(CCCNCC(O)c2ccc(O)c3c2OCC(=O)N3)c1.Cl
InChIKey: KVLDANYBDZAIFU-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenoceptor expressed in HEK293 cells assessed as induction of accumulation of cAMP by HTRF assay
Measurement: EC50 = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 356.42, ALogP 2.29, HBA 5, HBD 4, PSA 90.82, QED 0.45
Compound (SMILES): C=C1C(=O)N(C)[C@H](C)[C@H](O)N1C(=O)/C=C/C=C\[C@@H](CO)[C@H](O)[C@H](C)CCC
InChIKey: VJAWZUKMVFTWJE-RMKQBHKMSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.49, ALogP 1.03, HBA 5, HBD 3, PSA 101.31, QED 0.43
Compound (SMILES): Cc1cc(C(=O)Nc2cccc(C3(C)CCNC(=O)N3)c2)nc(C2CC2)n1
InChIKey: RSEGYDPUVGSPSI-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 365.44, ALogP 2.83, HBA 4, HBD 3, PSA 96.01, QED 0.78
Compound (SMILES): CC(=O)N[C@H]1CSCCC(=O)N2CN3CN(C2)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c4ccccc24)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)N[C@H](C(N)=O)CSCCC3=O
InChIKey: XJLWWOGDBXDNJW-AKSVVZABSA-N
Target: Thymic stromal lymphopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: Q969D9
Assay: Binding affinity to TEV cleavable N-terminal 6xHN/ C-terminal Avi-tagged biotinylated human TSLP (29 to 159 residues) transfected in human Expi293F cells assessed as dissociation constant by SPR analysis
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1854.11
Compound (SMILES): CN1CC[C@H](Cn2cc(C(F)(F)F)cc(-c3cccc([C@]4(c5nncn5C)C[C@@H](C)C4)c3)c2=O)C1
InChIKey: OWJUBLGTAHEMDM-DPOKWSEZSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of biotinylated recombinant Cbl-b (36 to 427 residues)(unknown origin) expressed in Escherichia coli BL21(DE3) Tuner cells using a FAM-labeled probe by TR-FRET assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 485.55, ALogP 4.33, HBA 6, HBD 0, PSA 55.95, QED 0.54
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)CSc2nnc(-c3cccnc3)n2-c2ccc(OC)cc2)c1
InChIKey: AOGXLDQEGUBAOQ-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase activity in human HL-60 cells incubated for 96 hrs by TRAP-PCR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.56, ALogP 4.25, HBA 9, HBD 1, PSA 108.23, QED 0.27
Compound (SMILES): CC(=O)Nc1ccc(Cc2c(C)nc3ncnn3c2N(C)C)cc1
InChIKey: NBFVQTNYPJCOHO-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 324.39, ALogP 2.05, HBA 6, HBD 1, PSA 75.42, QED 0.79
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OC)cc12
InChIKey: WSRZPKWNNOOFLQ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 328.35, ALogP 2.68, HBA 4, HBD 3, PSA 79.04, QED 0.67
Compound (SMILES): C[C@@H]1C[C@H](O)[C@@]2(COC(=O)c3ccc(C(F)(F)F)cc3)C(=O)CCC[C@@H]2[C@@]1(C)CCC1=CC(=O)OC1
InChIKey: XKXUYHISNIFXHO-MLLMZSQESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 508.53, ALogP 4.89, HBA 6, HBD 1, PSA 89.9, QED 0.55
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cc2ccccc2o1)C(=O)NCCc1ccccc1
InChIKey: MKSRGRPJMWNWMF-CAPFRKAQSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.51, ALogP 3.5, HBA 5, HBD 1, PSA 100.17, QED 0.53
Compound (SMILES): Cn1cc(CNCCc2ccccc2)c2cc(C(=O)Nc3ccc(F)cc3)ccc21
InChIKey: HESZMWJPFNPBSG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of human haspin preincubated for 30 mins followed by ATP and ULight-histone H3 peptide/ULight-eIF4E binding protein addition and measured after 2 hrs by LANCE Ultra TR-FRET assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 401.49, ALogP 4.9, HBA 3, HBD 2, PSA 46.06, QED 0.43
Compound (SMILES): COCC[C@H](c1nccc(C)c1F)N1C[C@@H](C)N(C(=O)C(C)C)[C@@H](C(=O)NCc2ccc(C#CC3CC3)cc2)C1
InChIKey: AXDWBMABNIBDTQ-XTBZXYEFSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO cells incubated for 2 hrs by IP-one detection reagent based microplate reader assay
Measurement: IC50 = 4.397 nM (pChEMBL 8.359999656677246)
Descriptors: MW 548.7, ALogP 4.24, HBA 5, HBD 1, PSA 74.77, QED 0.47
Compound (SMILES): CCOc1cc(C(=O)N(C)Cc2ccc(F)c3cn[nH]c23)ccc1-c1cccc(F)c1
InChIKey: ZPMHHRVFCARLAF-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 activation in PMA-differentiated LPS-stimulated human THP-1 cells assessed as reduction in IL-1beta release preincubated for 30 mins followed by nigericin addition and measured after 60 mins by ELISA
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 421.45, ALogP 5.18, HBA 3, HBD 1, PSA 58.22, QED 0.47
Compound (SMILES): Cn1ccc([C@H]2C[C@H](N(c3cc(C(F)F)c(NC(=O)c4ccnn(-c5ccc(F)cn5)c4=O)cc3F)c3nccn4nccc34)C2)n1
InChIKey: NPDHLAGPIBSFMY-UAPYVXQJSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 644.59, ALogP 4.96, HBA 11, HBD 1, PSA 128.13, QED 0.23
Compound (SMILES): CCn1cc(-c2ccc(C)c(C)c2)c(=O)c2c(Nc3ccc(Oc4ccnc5cc(OCC(C)(C)O)ccc45)c(F)c3)nccc21
InChIKey: MBDXRRFVBRTNPY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) by FRET based Z'-LYTE assay
Measurement: IC50 = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 618.71, ALogP 8.07, HBA 8, HBD 2, PSA 98.5, QED 0.17
Compound (SMILES): CN(CCCNC(=O)c1cc2ccccc2[nH]1)Cc1ccccc1
InChIKey: QXWVUVPZTAYGAR-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 321.42, ALogP 3.42, HBA 2, HBD 2, PSA 48.13, QED 0.66
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc(C(F)(F)F)cc3)nc3ccccc23)cc1
InChIKey: ZWBBPVFHIJSJFK-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 3174 nM (pChEMBL 5.5)
Descriptors: MW 408.43, ALogP 6.13, HBA 4, HBD 1, PSA 41.05, QED 0.44
Compound (SMILES): O=C(NCc1ccncc1)Nc1ccc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)O3)cc1
InChIKey: KTSOHNHLOLGQCY-CALCHBBNSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM and PRPP as substrates incubated for 2 hrs in presence of ATP by fluorimetric plate reader assay
Measurement: IC50 = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 402.48, ALogP 1.96, HBA 5, HBD 2, PSA 100.63, QED 0.8
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)CN2C(=O)[C@@H](c2cc(OCCN3CCC(O[C@H]4C[C@H](Oc5cc(N6C7CCC6CN(c6cc(-c8ccccc8O)nnc6N)C7)ccn5)C4)CC3)no2)C(C)C)cc1
InChIKey: MOMWKZXTQZEWBK-IGIKSVKWSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Binding affinity to VHL (unknown origin) assessed as dissociation constant
Measurement: Kd = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 1068.31
Compound (SMILES): CN(C)c1ccc(/C=C2\N=C(c3ccc(Cl)cc3)N(c3ccc(C(=O)OCC(=O)Nc4ccc(S(=O)(=O)Nc5nccs5)cc4)cc3)C2=O)cc1
InChIKey: CVLTUTSBHLZYNM-YQYKVWLJSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant VEGFR2 (unknown origin) using poly (Glu,Tyr) 4:1 as substrate measured after 45 mins in presence of ATP by microplate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 741.25, ALogP 6.29, HBA 10, HBD 2, PSA 150.37, QED 0.12
Compound (SMILES): O=C(O)C(F)(F)F.O=S(=O)(c1ccc(OCCCN2CCCCC2)cc1)N1c2ccccc2Oc2ccccc21
InChIKey: PGKDARVNGOZAFE-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of Cav2.2 in human SH-SY5Y cells assessed as inhibition of calcium influx preincubated 300 secs followed by addition of KCL/CaCl2 and measured for 300 secs in presence of Cav1 blocker nifedipine by calcium 6 dye based calcium influx assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 464.59, ALogP 5.57, HBA 5, HBD 0, PSA 59.08, QED 0.43
Compound (SMILES): C[C@H](NC(=O)c1cn(C)c2ccc(-c3ccn4nc(NC(=O)C5CC5)nc4c3)cc12)c1cccc(F)c1
InChIKey: MMHXIUIFLQILFX-INIZCTEOSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 (1 to 294 residues) preincubated for 15 mins followed by [gamma-33P]ATP addition and measured after 40 mins by scintillation counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 496.55, ALogP 4.87, HBA 6, HBD 2, PSA 93.32, QED 0.35
Compound (SMILES): Cc1nn(-c2ncc(OCc3ccccc3)cn2)c(C)c1C(=O)O
InChIKey: KHSYQVRUCXZLEH-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 66473 nM (pChEMBL 4.179999828338623)
Descriptors: MW 324.34, ALogP 2.56, HBA 6, HBD 1, PSA 90.13, QED 0.78
Compound (SMILES): Cn1ccc2cc3ccncc3cc21
InChIKey: YSUXPXRNMWYLEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase haspin (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TF76
Assay: Inhibition of recombinant human Haspin kinase domain (470 to 798 residues) expressed in bacteria using histone H3 (1 to 21) peptide as substrate incubated for 30 mins in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 182.23, ALogP 2.73, HBA 2, HBD 0, PSA 17.82, QED 0.52
Compound (SMILES): Cl.OCCC[C@H](O)CCCCCCCC[C@@H](O)[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: BQPNCWXURUAKCD-FOLPTKTNSA-N
Target: Glucosylceramidase (SINGLE PROTEIN), Bos taurus
UniProt: Q2KHZ8
Assay: Inhibition of bovine liver beta-glucosidase using p-nitrophenyl glycoside as substrate assessed as release of p-nitrophenol by spectrometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 363.5, ALogP -0.34, HBA 7, HBD 7, PSA 133.41, QED 0.21
Compound (SMILES): CC(C)(C)OC(=O)N1CCN(CCCNC(=O)c2csc(-c3ccccc3)n2)CC1
InChIKey: WMNVNDOIQRNJHT-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 4960 nM (pChEMBL 5.300000190734863)
Descriptors: MW 430.57, ALogP 3.48, HBA 6, HBD 1, PSA 74.77, QED 0.71
Compound (SMILES): Cn1nccc1[C@]1(CNC(=O)c2ccc(F)cc2-c2ccc(C(F)(F)F)cc2)NC(=O)NC1=O
InChIKey: QUNSQTFKUUXCCS-NRFANRHFSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP4
Assay: Inhibition of recombinant ADAMTS7 (unknown origin) using HiLyteFluor-488 DELSSMVLELRGLRT-K(QXL520)-E-NH2 as substrate incubated for 120 mins by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.4, ALogP 2.71, HBA 5, HBD 3, PSA 105.12, QED 0.39
Compound (SMILES): CN(C)CCCOc1ccc(-c2ccc3ncc4c(c3c2)n([C@@H]2CCCOC2)c(=O)n4C)cc1
InChIKey: XMTRDVDPMSLYSE-OAQYLSRUSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM in human HT-29 cells incubated for 2 hrs by Alexa Fluor 488/Hoeschst staining based plate reader assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 460.58, ALogP 4.24, HBA 7, HBD 0, PSA 61.52, QED 0.39
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)[C@@H](N)CCCCNC(=O)[C@@H](N)CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: TYCFFQIINDIIHA-GRXFSQFTSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 19.19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 5054.8
Compound (SMILES): c1ccc(-c2cc3c(N4CCCC4C4CCOCC4)ncnc3[nH]2)cc1
InChIKey: WMXFRWBOMTWOEJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of CSF1R (unknown origin) using EEEIYGEFE as substrate in presence of ATP by Z-LYTE based FRET assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 348.45, ALogP 4.02, HBA 4, HBD 1, PSA 54.04, QED 0.78
Compound (SMILES): CCOc1cc(/C=C2/C(=O)NCC(=O)N2C)ccc1/C=C/C(=O)NO
InChIKey: LRBLAZMIPWGTAW-ZLXMBHDQSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 345.36, ALogP 0.53, HBA 5, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): COc1ccc(CCOc2cc(C(=O)N[C@@H](C)C(=O)Nc3ccc(C)c(N4Cc5cnc(Nc6ccc(C)nc6)nc5N(C)C4=O)c3)ccc2[N+](=O)[O-])cc1
InChIKey: UOYSWMFAHLAXEH-VWLOTQADSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of LCK (unknown origin)
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 745.8, ALogP 6.1, HBA 11, HBD 3, PSA 194.05, QED 0.09