lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1nccc1C(=O)/C=C/CCc1ccccc1
InChIKey: QPASQZRQYPBQNW-UXBLZVDNSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Antagonist activity at GPR52 (unknown origin) expressed in HEK293 cells assessed as inhibition of WO459-induced cAMP accumulation preincubated for 15 mins followed by WO459 addition and measured after 30 mins by LANCE Ultra cAMP kit based microplate reader analysis
Measurement: IC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 240.31, ALogP 2.79, HBA 3, HBD 0, PSA 34.89, QED 0.59
Compound (SMILES): CCC(=O)Nc1ccc(-c2snc3cc(-c4ccc(N)c(OC)c4)cnc23)cc1
InChIKey: UTBVJMMMAVPUPI-UHFFFAOYSA-N
Target: Cyclin-G-associated kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14976
Assay: Inhibition of tracer 222 binding to GAK (unknown origin) incubated for 1 hr by Lanthascreen TR-FRET assay
Measurement: IC50 > 1100 nM (pChEMBL 5.959000110626221)
Descriptors: MW 404.5, ALogP 4.96, HBA 6, HBD 2, PSA 90.13, QED 0.46
Compound (SMILES): CC/C(=N\Nc1nc(-c2ccc3ccccc3c2)cs1)c1cccc(Br)c1
InChIKey: FVUOQOORKRXJBF-LKUDQCMESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-FR-AMC as substrate and measured at 12 sec interval for 5 mins by fluorimetric analysis
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 436.38, ALogP 6.95, HBA 4, HBD 1, PSA 37.28, QED 0.27
Compound (SMILES): CS(=O)(=O)c1ccc(NC(=O)Cc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: NJZSWVKVHJSQTQ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 421.48, ALogP 3.29, HBA 6, HBD 3, PSA 116.84, QED 0.44
Compound (SMILES): CNC(=O)c1cnc2[nH]cc(-c3cc(C)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: FUCNPHQCFFQGOC-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 393.45, ALogP 4.51, HBA 4, HBD 2, PSA 83.56, QED 0.47
Compound (SMILES): O=P(O)(O)COC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(COC4CCNC4)nc32)[C@H](O)[C@@H]1O
InChIKey: JGAQHRZVPPHJES-KSQRGFQASA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73 expressed in CHO cells incubated for 60 mins before addition of AMP and further incubated for 60 mins by colorimetric assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.5, ALogP -0.17, HBA 12, HBD 6, PSA 193.34, QED 0.22
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCCNC(=O)CCC(=O)Nc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)cc2Cl)cccc1-c1ccccc1
InChIKey: DDZBMRAUHGPNBW-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 992.53, ALogP 7.14, HBA 11, HBD 4, PSA 216.34, QED 0.05
Compound (SMILES): O=S(=O)(NCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1c(Cl)cccc1Cl
InChIKey: KAMAZZNMTSCMFN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 580.5, ALogP 6.21, HBA 6, HBD 4, PSA 120, QED 0.15
Compound (SMILES): CN(C)C/C=C/C(=O)N1CCCc2cc(C(=O)N3CC[C@@H](Nc4ncc5ccccc5n4)C3)ccc21
InChIKey: RVHAEPLNTRENOO-PQCQUMGKSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 484.6, ALogP 3.35, HBA 6, HBD 1, PSA 81.67, QED 0.54
Compound (SMILES): COc1ccc(-c2ccc3c(c2)COC3=O)n2nc(C3(C(=O)O[C@H]4CCOC4)CC3)nc12
InChIKey: JYLHWPPEKBIHBK-HNNXBMFYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.44, ALogP 2.44, HBA 9, HBD 0, PSA 101.25, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(-n2cc(Cn3cc(F)c(=O)[nH]c3=O)nn2)c(Br)c1
InChIKey: NCZAQWWGBIFNKL-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of recombinant human CA12 pre-incubated for 15 mins measured by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 445.23, ALogP -0.29, HBA 8, HBD 2, PSA 145.73, QED 0.56
Compound (SMILES): N#C/N=C1/SCCN1Cc1ccc(-c2cccc(F)c2)o1
InChIKey: NPRYTDAPKPDRJM-OBGWFSINSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human U-937 cells derived PDE4B using [3H] cAMP as substrate measured after 30 mins
Measurement: IC50 = 59700 nM (pChEMBL 4.21999979019165)
Descriptors: MW 301.35, ALogP 3.47, HBA 4, HBD 0, PSA 52.53, QED 0.81
Compound (SMILES): C/C=C/C(=O)Nc1ccc(-c2ccnc(Nc3cnn(CCOC)c3)n2)cc1
InChIKey: IXUIIOUZDVEQII-ONEGZZNKSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.44, ALogP 3.24, HBA 7, HBD 2, PSA 93.96, QED 0.58
Compound (SMILES): CC(C)N(Cc1nc(-c2cccs2)no1)C(=O)c1cc2ccccc2o1
InChIKey: ODVVYGPPFUOYPT-UHFFFAOYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human 20S proteasome beta 5
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 367.43, ALogP 4.6, HBA 6, HBD 0, PSA 72.37, QED 0.52
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccc(F)cc2c1=O)c1ccc(OC(F)F)cc1
InChIKey: NVBVBYBGSGRJPA-JTQLQIEISA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 392.34, ALogP 2.41, HBA 6, HBD 1, PSA 86.11, QED 0.7
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](OC(=O)Cc2ccccc2)C(C)(C)C)cc1
InChIKey: QGYKSZSGBAAAIX-ONBPZOJHSA-N
Target: von Hippel-Lindau disease tumor suppressor (SINGLE PROTEIN), Homo sapiens
UniProt: P40337
Assay: Displacement of FAM-labeled HIF-1alpha peptide from VCB (unknown origin) by fluorescence polarization assay
Measurement: Kd = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 549.69, ALogP 3.9, HBA 7, HBD 2, PSA 108.83, QED 0.41
Compound (SMILES): Nc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1C(F)(F)F
InChIKey: ASCKNJDMUVOKCW-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 334.29, ALogP 3.23, HBA 3, HBD 2, PSA 72.19, QED 0.67
Compound (SMILES): CCCn1c(-c2ccc3onc(C)c3c2)nc2ccc(N3CCOCC3)cc21
InChIKey: YHXLVFUUGJTALC-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of HYSGRGK(Ac)GGK(Ac)GLGK(Ac)GGAK(Ac)RHRK(Biotin)-OH binding to recombinant human His6-tagged BRD4 bromodomain 1 (N44 to E168 residues) expressed in Escherichia coli BL21 (DE3) cells measured after 2 hrs by Alphascreen assay
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 376.46, ALogP 4.4, HBA 6, HBD 0, PSA 56.32, QED 0.53
Compound (SMILES): CO[C@@]12CC[C@@H](N[C@H](C(=O)O)C(C)C)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: UMHAMCDXTRRVPX-SCROIHAFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 3.04 nM (pChEMBL 8.520000457763672)
Descriptors: MW 416.52, ALogP 1.9, HBA 6, HBD 3, PSA 91.26, QED 0.68
Compound (SMILES): CN1CCNC(C(F)(F)F)COc2ccc(F)cc2C(=O)N2CCCC[C@H]2c2cc3nc(N4CCC4)cc1n3n2
InChIKey: VMLBTAQGLPMCIG-AIBWNMTMSA-N
Target: Fusion glycoprotein F0 (SINGLE PROTEIN), Human respiratory syncytial virus A (strain A2)
UniProt: P03420
Assay: Inhibition of F protein in Respiratory syncytial virus A2 infected in HepG2 cells assessed as reduction in virus-induced cytopathic effect incubated for 4 days by XTT assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 561.58, ALogP 3.8, HBA 8, HBD 1, PSA 78.24, QED 0.45
Compound (SMILES): O=S1(=O)CCc2c(-c3ccccc3)nn(-c3ccccc3F)c2O1
InChIKey: WQUZYYQVUDVMGT-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by addition of substrate and measured after 20 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 344.37, ALogP 2.94, HBA 5, HBD 0, PSA 61.19, QED 0.67
Compound (SMILES): COc1cccc(-c2n[nH]c(=O)o2)c1
InChIKey: STTWANCXBHRTPL-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81-T451 residues) C330S mutant expressed in HEK293S cells using OPTS substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 192.17, ALogP 1.04, HBA 4, HBD 1, PSA 68.12, QED 0.77
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(-c3c(C)noc3C)ccc2OC)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: AUDLNMUFAGXQIP-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaScreen assay relative to control
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 534.59, ALogP 4.57, HBA 10, HBD 0, PSA 117.93, QED 0.3
Compound (SMILES): COc1cc(-c2ccc(C3=NOC4(CCN(C)CC4)N3)cc2)ccn1
InChIKey: QDLDRBASXSECJO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Antagonist activity at human alpha7 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced current measured at holding potential of -90 mV by two electrode voltage-clamp assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.41, ALogP 2.46, HBA 6, HBD 1, PSA 58.98, QED 0.93
Compound (SMILES): C[C@@H](NC(=O)c1cnc(-n2cccn2)nc1O)c1ccc(F)cc1
InChIKey: JBOGZVJJNDDMPP-SNVBAGLBSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FLAG-tagged full-length HIF-PHD2 (unknown origin) expressed in baculovirus infected Sf9 cells using 2-oxoglutarate and HIF1alpha biotinyl-DLDLEMLAPYIPMDDDFQL as peptide substrates preincubated for 30 mins followed by substrate addition and measured after 2 hrs by LANCE assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.32, ALogP 2, HBA 6, HBD 2, PSA 92.93, QED 0.76
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](C)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: ZDYOGHURRMOUMQ-SQFOFMOFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 388.46, ALogP 1.26, HBA 6, HBD 3, PSA 91.26, QED 0.72
Compound (SMILES): N#Cc1cnc2c(OC(F)F)cc(F)cc2c1N1CCN(c2ccccc2F)CC1
InChIKey: MQUZIXVGJCRKES-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35400
Assay: Positive allosteric modulation of rat mGlu7 receptor expressed in HEK293 cells co-expressing Gai5 assessed as potentiation of L-AP4-induced calcium mobilization preincubated for 140 secs and treated with EC20 L-AP4 for 125 secs and followed by subsequent addition of EC80 L-AP4 by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 416.38, ALogP 4.31, HBA 5, HBD 0, PSA 52.39, QED 0.59
Compound (SMILES): CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: ZACROJLPBYRGLT-MKDNDLFSSA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 338.75, ALogP -0.91, HBA 8, HBD 4, PSA 139.18, QED 0.52
Compound (SMILES): Cc1ccoc1C(=O)Nc1cc(F)c(N2C(=O)c3ccc(Cl)cc3C2=O)c(F)c1F
InChIKey: YRUIDYRSHCCOPQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of human mGluR1 in presence of EC20 concentration of glutamate by calcium mobilization assay
Measurement: EC50 = 99 nM (pChEMBL 7)
Descriptors: MW 434.76, ALogP 4.71, HBA 4, HBD 1, PSA 79.62, QED 0.48
Compound (SMILES): C=CCN(C)Cc1cnc2[nH]cc(-c3cc(F)c4nccc(-c5cccnc5)c4c3)c2c1
InChIKey: XQDNTNIXFQRANK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of N-terminal GST tagged human DYRK1A expressed in Sf21 cells incubated for 30 mins by ADP-Glo assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 423.5, ALogP 5.6, HBA 4, HBD 1, PSA 57.7, QED 0.36
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCCCNCC2Cc3ccc(Cl)cc3CN2)[C@@H](O)[C@H]1O
InChIKey: NXNPGZWKYRKQJN-OPIJFSDVSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P11086
Assay: Competitive inhibition of C-terminal hexahistidine tag in human recombinant PNMT expressed in Escherichia coli assessed as inhibition constant using PEA as substrate in presence of 100 uM AdoMet as co-substrate by Sigma-plot analysis
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 520.06, ALogP 1.11, HBA 11, HBD 5, PSA 143.37, QED 0.26
Compound (SMILES): CN1CCN(C2CCN(c3nccc4[nH]c(-c5cc(F)cc(F)c5)nc34)CC2)CC1
InChIKey: JSZCITJJDZWHBJ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.49, ALogP 3.12, HBA 5, HBD 1, PSA 51.29, QED 0.72
Compound (SMILES): CC(C)Oc1cccc2c1C(=O)C(O)(O)C2=O
InChIKey: LVVHGEAEYBFUJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 preincubated with enzyme for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 23700 nM (pChEMBL 4.619999885559082)
Descriptors: MW 236.22, ALogP 0.53, HBA 5, HBD 2, PSA 83.83, QED 0.58
Compound (SMILES): Cc1c(-c2ccccc2)cc(C(=O)NC2CCCCCC2)c(=O)n1Cc1ccc(F)cc1
InChIKey: FAPCTBUKFLTVJH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in CHO cell membranes incubated for 90 mins
Measurement: Ki = 176 nM (pChEMBL 6.75)
Descriptors: MW 432.54, ALogP 5.46, HBA 3, HBD 1, PSA 51.1, QED 0.54
Compound (SMILES): CN(c1nc(Cl)nc2c1nnn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]1O)[C@H]1CCc2ccccc21
InChIKey: QWPVJLGWCRDWGP-BPAMBQHCSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human C-terminal His6-tagged CD73 expressed in CHO cells preincubated for 15 mins followed by AMP addition and measured after 10 mins by malachite green reagent based assay
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 590.85, ALogP 0.95, HBA 12, HBD 5, PSA 213.48, QED 0.18
Compound (SMILES): CC(=O)N1CCN(CCOCc2cc(C)n(-c3ccc(Cl)c(Cl)c3)n2)CC1
InChIKey: BCRJCZJYJXNRQO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 411.33, ALogP 3.17, HBA 5, HBD 0, PSA 50.6, QED 0.69
Compound (SMILES): C[N+]1(Cc2cccc(/N=N/c3cccc(C[N+]4(C)CCCCC4)c3)c2)CCCCC1.[I-].[I-]
InChIKey: TXYMWXDLKZWBTN-JZYARHMISA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha7 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 406.62, ALogP 6.36, HBA 2, HBD 0, PSA 24.72, QED 0.39
Compound (SMILES): NS(=O)(=O)Nc1ccc(F)c(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: YCWOUBBCTWWXDR-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 508.49, ALogP 1.4, HBA 7, HBD 4, PSA 190.99, QED 0.28
Compound (SMILES): CCn1cc(NC(=O)NCc2ccc(F)cc2)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: HNBZEHBMDOKSTG-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured every 1 min for 30 mins by fluorescence microplate reader assay
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 493.61, ALogP 5.08, HBA 6, HBD 2, PSA 71.42, QED 0.38
Compound (SMILES): COc1ccc(-c2nn(C(C)c3nc4cccc(F)c4c(=O)n3-c3ccc(-c4ccccc4)cc3)c3ncnc(N)c23)cc1F
InChIKey: GHCRWMFAPQJPPQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of human PI3Kdelta using substrate PIP2:PS and ATP incubated for 1 hr by ADP-Glo assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 601.62, ALogP 6.34, HBA 9, HBD 1, PSA 113.74, QED 0.24
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CNCCO1
InChIKey: PHPWNBVMNTWSJB-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 369.39, ALogP 0.67, HBA 10, HBD 3, PSA 134.08, QED 0.62
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(NC(=O)c3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: WFIWVDVCNWOMQV-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 = 27.1 nM (pChEMBL 7.570000171661377)
Descriptors: MW 440.24, ALogP 2.93, HBA 8, HBD 2, PSA 132.11, QED 0.62
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCNC2
InChIKey: NEBHHPFFBCTEBR-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK (unknown origin) using peptide substrate incubated for 30 mins in presence of ATP by fluorescence assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.01, ALogP 4.45, HBA 8, HBD 3, PSA 105.24, QED 0.45
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CSC2CC(=O)N(CCC(=O)NC(C(=O)NCCCCCCNC(=O)COCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCCNC(=O)CCN3C(=O)CC(SC[C@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc4c[nH]cn4)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N1)C3=O)C2=O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: ZPORSTJVOYJELF-OBEPUCOJSA-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 stimulation of cAMP accumulation incubated for 20 mins in presence of 0% HSA
Measurement: EC50 = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 4609.26
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2ccc(-c3ccccc3)cc2)cc1
InChIKey: JGINBPKDFJSKCS-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Fluorescence Resonance Energy Transfer (FRET) Assay: The inhibitory activity of compounds on RORγ receptor was determined by fluorescence resonance energy transfer (FRET) experiments. The inhibitory activity was expressed by half-inhibitory concentration (IC50).Experiment Method1. Preparation of RORγ Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORγ LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.d. A mixture of 0.1 μM alternative agonist N-(2-chloro-6-fluorophenyl)-N-((20-methoxy-[1,10-biphenylyl]-4-substituted)methyl)benzenesulfonamide, 25 μL B-RORγ LBD/SA-APC and Bioin-SRC1/SA-eu mixture solution with test compound were added to one of the well of a 384-well plate, then they were centrifuged for 1 minute at 1000 rpm, and incubated at room temperature for 1 hour.
Measurement: IC50 = 27500 nM (pChEMBL 4.559999942779541)
Descriptors: MW 360.41, ALogP 4.3, HBA 2, HBD 3, PSA 78.43, QED 0.61
Compound (SMILES): C/C(=N\NC(=S)Nc1cccc(F)c1)c1ccc2c(c1)NC(=O)CO2
InChIKey: KXYQKXBGYOFTLB-UFFVCSGVSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Inhibition of ALR2 (unknown origin)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 358.4, ALogP 2.87, HBA 4, HBD 3, PSA 74.75, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCc3ccccc32)cc(C#N)c1O
InChIKey: LWWNMURYVSKGPI-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of URAT1 in human RPTEC assessed as inhibition of [14C]uric acid uptake preincubated for 15 mins followed by [14C]uric acid addition and incubated under shaking condition for 2 hrs by scintillation counter method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 294.31, ALogP 2.48, HBA 4, HBD 1, PSA 73.56, QED 0.92
Compound (SMILES): C=CC(=O)NCC1NC(=O)[C@@](C)(NC(C)=O)CCC/C=C/CCC[C@@](C)(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]2CCCCNC(=O)C[C@@H](C(=O)N[C@@H](Cc3ccccc3)C(N)=O)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC2=O)NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)CC)NC1=O
InChIKey: UIHGXPLRLGWRAY-JKKHURIASA-N
Target: Bcl-2-related protein A1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16548
Assay: Binding affinity to human Bcl2A1 incubated for 2 hrs by FBid based competitive FP assay
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1689.98
Compound (SMILES): CC#CC(=O)N1CC=C(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cn2)CC1
InChIKey: AWAHFDYWQKGERT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Inhibition of CDK12 (unknown origin) using ULight - 4E - BP1( Thr37 / Thr46 ) as substrate preincubated for 60 mins bu LANCE-TR-FRET assay
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 403.49, ALogP 3.06, HBA 4, HBD 2, PSA 90.98, QED 0.75
Compound (SMILES): CCCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2c(S(C)(=O)=O)c(C#N)ccc12
InChIKey: FONXNBNZXHPFSE-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 438.56, ALogP 3.02, HBA 7, HBD 3, PSA 123.56, QED 0.54
Compound (SMILES): N#C[C@@H]1CCN(C(=O)c2ccc3c(-c4nc(N[C@H]5CCCNC5)ncc4C(F)(F)F)c[nH]c3c2)C1
InChIKey: BMWZZHHECRWIQA-HOCLYGCPSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 483.5, ALogP 3.79, HBA 6, HBD 3, PSA 109.73, QED 0.52
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O)C(C)C
InChIKey: DBLMJXPJVZLBMB-HYVPQZRVSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 668.8, ALogP 1.73, HBA 6, HBD 5, PSA 193.79, QED 0.17
Compound (SMILES): CN1CCC(C2=Nc3cc(Cl)ccc3Nc3ccccc32)=CC1(C)C
InChIKey: JYRJVXUHYYMJNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 receptor
Measurement: Ki = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 351.88, ALogP 5.56, HBA 3, HBD 1, PSA 27.63, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H]1CSCC(=O)N[C@@H](C(=O)NCCOCCOCCC(=O)NCCOCCOCCC(=O)NCCCC[C@@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CCCNC(=O)CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)[C@@H](C)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: GYEYSGHFZYJHJC-FJUYCZTDSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 4495.25
Compound (SMILES): O=C(Nc1ccccc1)OCC1CCCN(C2Cc3ccccc3C2)C1
InChIKey: HMUSVJAJTVZDOX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant microsomal MAO-B expressed in baculovirus-infected BTI-TN-5B1-4 cells assessed as inhibition of H2O2 production using p-tyramine as substrate preincubated for 15 mins followed by substrate addition by Amplex Red reagent based fluorescence analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 350.46, ALogP 4.11, HBA 3, HBD 1, PSA 41.57, QED 0.9
Compound (SMILES): CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C)[C@@H](C)O
InChIKey: MQLFLUUBUMGLIW-AXRSMUBWSA-N
Target: Telomeric repeat-binding factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15554
Assay: Binding affinity to TRFH domain of TRF2 (residues 42 to 245) (unknown origin) by FP based assay
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1171.49
Compound (SMILES): Cn1nc(C(C)(C)C)cc1NC(=O)Cc1ccc(Nc2ncnc3c2ccn3C)cc1
InChIKey: NBTHIKCHCUXNGJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human GST-tagged RET cytoplasmic domain (658 to 1114 residues) expressed in baculovirus expression system using 5-FAM-EEPLYWSFPAKKK-CONH2 as substrate preincubated for 60 mins followed by substrate addition by microfluidic assay
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.52, ALogP 3.92, HBA 7, HBD 2, PSA 89.66, QED 0.51
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc3c(c2)[nH]c(=O)c2cnccc23)c1
InChIKey: PDSLHUWAGNRMJH-CYBMUJFWSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using FITC-AHA-AKRRRLSSLRA-OH as substrate by caliper assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.41, ALogP 3.58, HBA 4, HBD 2, PSA 84.08, QED 0.54
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)N2CCC[C@@H](Nc3ncc4ccc(=O)[nH]c4n3)C2)cc1
InChIKey: MDWXBDBPZSJTHQ-QGZVFWFLSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.46, ALogP 2.16, HBA 6, HBD 3, PSA 120.08, QED 0.55
Compound (SMILES): Cc1ccc2c(C(C[N+](=O)[O-])c3nccs3)c(-c3ccccc3)[nH]c2c1
InChIKey: QBUCGGZWSKCNDL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulatory activity at human CB1 receptor expressed in CHO-K1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated 90 mins followed by CP55940 addition and measured after 60 mins by PathHunter assay
Measurement: EC50 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 363.44, ALogP 5.01, HBA 4, HBD 1, PSA 71.82, QED 0.4
Compound (SMILES): COC(=O)c1cnc(Nc2cnc(C#N)cn2)cc1NCC1CCN(C)CC1
InChIKey: NBXASWVFBAUSQM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin) using 5-FAM-KKKVSRSGLYRSPSMPENLNRPR-COOH peptide as substrate incubated for 1 hr in presence of ATP by caliper microfluidic assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 381.44, ALogP 2.03, HBA 9, HBD 2, PSA 116.06, QED 0.72
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2cc(-c3ccc4[nH]cnc4c3)ccc12
InChIKey: OOOSVTAESCWYNL-INIZCTEOSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 477.49, ALogP 5.35, HBA 5, HBD 4, PSA 94.31, QED 0.28
Compound (SMILES): CN(C)Cc1cncc(-c2cc3c(-c4nc5c(-c6cccc(F)c6)cccc5[nH]4)n[nH]c3cn2)c1
InChIKey: DVOBHXMCMXHCPK-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 463.52, ALogP 5.43, HBA 5, HBD 2, PSA 86.38, QED 0.36
Compound (SMILES): COC(=O)c1ccc(NS(=O)(=O)C2CC3OC2C(c2ccc(O)cc2)=C3c2ccc(O)cc2)cc1
InChIKey: FZRPJWOZHQAVRU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin) incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 13160 nM (pChEMBL 4.880000114440918)
Descriptors: MW 493.54, ALogP 3.78, HBA 7, HBD 3, PSA 122.16, QED 0.45
Compound (SMILES): CO[C@H]1COC[C@H]1N1CCN(c2cc3c(cnn3-c3cnn(C45CC(C4)C5)c3)cc2Cl)CC1
InChIKey: ILQWZLPDBJRSTL-NZMAMLMHSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of GST-tagged truncated human LRRK2 G2019S mutant using fluorescein labeled LRRKtide peptide as substrate preincubated for 15 mins followed by substrate addition measured after 90 mins in presence of ATP at Km concentration by TR-FRET Lanthascreen assay
Measurement: IC50 = 104.3 nM (pChEMBL 6.980000019073486)
Descriptors: MW 468.99, ALogP 2.92, HBA 8, HBD 0, PSA 60.58, QED 0.57
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCNc2ccc(-c3ccncc3)cc2C1
InChIKey: YKVVIEAZGZVHCN-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 413.31, ALogP 5.52, HBA 3, HBD 2, PSA 57.26, QED 0.58
Compound (SMILES): CC#CC(=O)Nc1cc2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2cc1OCCN1CCOCC1
InChIKey: OPKHZFMFWCMAPS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) expressed in baculovirus system using fluorescein labeled PDGFR-tide substrate peptide preincubated for 60 mins followed by ATP addition and measured after 60 mins by IMAP assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 551.6, ALogP 4.35, HBA 8, HBD 2, PSA 114.91, QED 0.3
Compound (SMILES): CN1CCN(CC(=O)NCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)CC1
InChIKey: QMKWCYQYIVXOCQ-UHFFFAOYSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 404.48, ALogP 1.14, HBA 7, HBD 2, PSA 94.45, QED 0.52
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2cc(F)c(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(-c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: MVKJKNLCTCXSJR-DYNIUFMISA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.026 nM (pChEMBL 10.59000015258789)
Descriptors: MW 838.94, ALogP 6.81, HBA 8, HBD 4, PSA 174.64, QED 0.11
Compound (SMILES): COc1cc(-c2cnn3cc(OC)c(C4CCCC4)nc23)ccn1
InChIKey: AEBRTIWIRRKSOD-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIYDMTTSGSGSGLPLLVQRTIARTsubstrate in presence of [gamma33P] ATP measured after 50 min
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 324.38, ALogP 3.47, HBA 6, HBD 0, PSA 61.54, QED 0.74
Compound (SMILES): CC(C)(CO)NC(=O)c1cc(C(C)(C)C)n(CCCCF)n1
InChIKey: HNBJFIVJTNRPQI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 2853 nM (pChEMBL 5.539999961853027)
Descriptors: MW 313.42, ALogP 2.43, HBA 4, HBD 2, PSA 67.15, QED 0.76
Compound (SMILES): CCN(CC)CCn1cc2cc(NC(=O)c3cccc(C(F)(F)F)n3)c(C(C)(C)O)cc2n1
InChIKey: QYXNTQZXZBPROQ-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 463.5, ALogP 4.27, HBA 6, HBD 2, PSA 83.28, QED 0.52
Compound (SMILES): Cl.OCCC/C(=C(\c1ccc(Br)cc1)c1ccc(C2CNC2)cc1)c1ccccc1
InChIKey: FRKQGVWPEAXDDG-BTKVJIOYSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 492 nM (pChEMBL 6.309999942779541)
Descriptors: MW 448.4, ALogP 5.87, HBA 2, HBD 2, PSA 32.26, QED 0.44
Compound (SMILES): CCn1cc(/C(=N/Nc2nc3ccccc3s2)C(F)(F)F)c2cc(-c3nc(CN4CCOCC4)cs3)ccc21
InChIKey: LFJVYRGVJWCQKX-GIBOGKFOSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human C-terminal His6-tagged ATX beta expressed in Sf9 insect cells using FS-3 as substrate preincubated for 45 mins followed by substrate addition and measured at 1 min interval for 30 mins by fluorescence assay
Measurement: IC50 = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.67, ALogP 6.61, HBA 9, HBD 1, PSA 67.57, QED 0.18
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2ccccc2Br)C(=O)N[C@@H](CC(C)C)C(=O)c2ccco2)cc1
InChIKey: BNWJEPNVOOVNAF-CHQNGUEUSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome beta5 subunit using Suc-LLVY-Glo as substrate incubated for 2 hrs followed by substrate addition and measured for 10 mins by bioluminescent assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 688.62, ALogP 5.53, HBA 6, HBD 3, PSA 126.74, QED 0.14
Compound (SMILES): c1cncc(-c2ccc3[nH]nc(-c4nc5c(N6CCOCC6)cncc5[nH]4)c3c2)c1
InChIKey: UFTJBHAIKDDJQD-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.44, ALogP 3.4, HBA 6, HBD 2, PSA 95.61, QED 0.48
Compound (SMILES): CC(NC(=O)Nc1ccc2nnsc2c1)c1cccc(F)c1
InChIKey: QHOWJTHABRGEON-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRL2
Assay: Binding affinity to recombinant human N-terminal His6-tagged BAZ1A (1446 to 1516 residues) expressed in Escherichia coli BL21 (DE3) cells by MST assay
Measurement: Kd = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 316.36, ALogP 3.71, HBA 4, HBD 2, PSA 66.91, QED 0.77
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CSCC(=O)NCCCCNC(=O)CSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)C(C)C
InChIKey: YIYKKJGLIVTGPE-TVLCQNLISA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 2476.88
Compound (SMILES): CCN(CC)CCCNC(=O)c1ccc(C(CC)(CC)c2ccc(OCCC(C)(C)O)c(C)c2)n1CC
InChIKey: DDVNAWWNVKYKPJ-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Binding affinity to VDR (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 92.51 nM (pChEMBL 7.03000020980835)
Descriptors: MW 513.77, ALogP 5.92, HBA 5, HBD 2, PSA 66.73, QED 0.27
Compound (SMILES): Clc1ccc2nc(NC3CCCCC3)[nH]c2c1
InChIKey: MSPNAGJOKGRYDJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 249.74, ALogP 3.96, HBA 2, HBD 2, PSA 40.71, QED 0.85
Compound (SMILES): COc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2ccccc12
InChIKey: ZANQQJNKVAGSIZ-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.4, ALogP 2.8, HBA 5, HBD 3, PSA 74.86, QED 0.69
Compound (SMILES): COc1cccc(CC(=O)NCCCn2c(=O)c3cc(F)ccc3n3c(=S)[nH]nc23)c1
InChIKey: ARRRHZTVWRSLIH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 441.49, ALogP 2.6, HBA 7, HBD 2, PSA 93.42, QED 0.34
Compound (SMILES): CC(C)[C@@H]1N(C(=S)NC(C)(C)C)CC[C@@]12C(=O)N(c1cccc(-c3ccc(C(=O)N(C)C)c(Cl)c3)c1)c1ccccc12
InChIKey: HQPVSZHQXIYMRT-DODOAAEWSA-N
Target: Oxysterols receptor LXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q13133
Assay: Inverse agonist activity at human LXRalpha transfected in human HEK293T cells co-transfected with pSG5 and pGL3/(DR-4)-c-fos-FF-luc/pCMV/Renilla-luc assessed as receptor transactivation incubated for 20 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 2590 nM (pChEMBL 5.590000152587891)
Descriptors: MW 603.23, ALogP 7.03, HBA 3, HBD 1, PSA 55.89, QED 0.33
Compound (SMILES): CN(Cc1[nH]cc[n+]1C)C(=O)C[C@H]1CN(Cc2ccccc2)CCO1
InChIKey: CMWABCKNZSLBAU-KRWDZBQOSA-O
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]-SB67404 from human orexin 1 receptor expressed in CHO cells incubated for 2 hrs by whole cell radioligand binding assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.45, ALogP 1.09, HBA 3, HBD 1, PSA 52.45, QED 0.8
Compound (SMILES): COc1ccc(OC)c2c1c(OC)cc1c(=O)cc(-c3ccnc(Br)c3)oc12
InChIKey: IROARLRLUGTNMH-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 442.26, ALogP 4.8, HBA 6, HBD 0, PSA 70.79, QED 0.33
Compound (SMILES): O=C(CCC(=O)c1ccc(F)cc1)NC1CCN(C2CCCCC2)CC1
InChIKey: BRXFYOAHMPGDMV-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in CHO-K1 cells co-expressing beta-arrestin assessed as reduction in compound-1 induced response pre-incubated for 15 mins before compound-1 addition
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 360.47, ALogP 3.7, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): Cc1cc(C)c(C)c(NC(=O)NS(=O)(=O)/C=C/c2nccs2)c1C
InChIKey: IUAATSWZJKYNBU-VMPITWQZSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP1 cells assessed as inhibition of IL-1beta production
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 3.5, HBA 5, HBD 2, PSA 88.16, QED 0.87
Compound (SMILES): CC(C)(CO)CNC1=NC(=O)/C(=C/c2csc(-c3cccc(OC(F)(F)F)c3)n2)S1
InChIKey: VFULWUBPHOPRHT-AUWJEWJLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) by coupled kinetic assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 457.5, ALogP 4.29, HBA 7, HBD 2, PSA 83.81, QED 0.63
Compound (SMILES): CN1CC(n2cc3cc(NC(=O)c4cccc(C(F)(F)F)n4)c(C(C)(C)O)cc3n2)C1
InChIKey: FSUGZILGAZJHHE-UHFFFAOYSA-N
Target: Interleukin-1 receptor-associated kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWZ3
Assay: Inhibition of IRAK4 (unknown origin)
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 433.43, ALogP 3.42, HBA 6, HBD 2, PSA 83.28, QED 0.66
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O
InChIKey: MKWJFYTWCUVRPG-SSNHPIBPSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Agonist activity at mouse melanocortin receptor 1 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 706.8, ALogP 1.04, HBA 7, HBD 6, PSA 222.47, QED 0.11