lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc(C)n2nc(CC(=O)N3CCCn4c3nc3ccccc34)nc2n1
InChIKey: JBJJHTQRGVGSCN-UHFFFAOYSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibition of human PDE10A using cAMP as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by HTRF detection assay
Measurement: IC50 = 1476 nM (pChEMBL 5.829999923706055)
Descriptors: MW 361.41, ALogP 2.07, HBA 7, HBD 0, PSA 81.21, QED 0.55
Compound (SMILES): COC1(CO)CCN(c2c3c(c(C(N)=O)c4nc5ccccc5n24)CC(C)(C)C3)CC1
InChIKey: DXURGMVDLUXIPT-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of FLAG-tagged human PDE4B2 expressed in Escherichia coli cells after 20 mins in presence of [3H]-cAMP by top count analysis
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 422.53, ALogP 2.69, HBA 6, HBD 2, PSA 93.09, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)NCc2cccc(C(=O)O)c2)cc1)Nc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIKey: VJWUDEWYYPDOKJ-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Zika virus
UniProt: Q32ZE1
Assay: Inhibition of ZIKV 2'-O-MTase assessed as reduction in [3H]AdoMet transfer on to capped GpppAC4 RNA after 30 mins by microbeta liquid scintillation counting method
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 538.46, ALogP 4.43, HBA 6, HBD 4, PSA 167.74, QED 0.24
Compound (SMILES): O=C(O)C1Cc2cc(O)c(O)c(Br)c2C=N1
InChIKey: MOYVEGYGRCCSHE-UHFFFAOYSA-N
Target: Cytosol aminopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P28839
Assay: Inhibition of porcine kidney microsomal LAP using l-leucine-7-amido-4-methylcoumarin as substrate incubated for 60 mins measured every 3 mins by fluorescence assay
Measurement: IC50 = 68300 nM (pChEMBL 4.170000076293945)
Descriptors: MW 286.08, ALogP 1.29, HBA 4, HBD 3, PSA 90.12, QED 0.68
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O
InChIKey: KRYZOVLAJZECOT-ALNXNBDASA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1905.22
Compound (SMILES): CCCCNC(=O)c1ccc(-c2cc(C3=NN(C(C)C)C(=O)[C@@H]4CC=CC[C@H]34)ccc2OC)s1
InChIKey: QRQLKYUMDXLXRW-VQTJNVASSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 479.65, ALogP 5.49, HBA 5, HBD 1, PSA 71, QED 0.4
Compound (SMILES): Cc1ccc(-n2nc(C(=O)N3CCN4CCCC4C3)nc2-c2ccc3c(c2)N(C2CCCC2)[C@H](C)C(=O)N3C)cc1
InChIKey: KPUYUWAXSWCZMI-FPSALIRRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of 5-FITC labelled (+)-JQ1 from His6-tagged human BRD4 bromodomain 1 expressed in Escherichia coli BL21(DE3) )-codon plus-RIL cells incubated for 4 hrs in dark condition by fluorescence anisotropy binding assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 553.71, ALogP 4.28, HBA 7, HBD 0, PSA 77.81, QED 0.48
Compound (SMILES): CN1Cc2cc(Nc3ncc4c(=O)c(-c5c(Cl)cccc5Cl)cn(C5CC5)c4n3)ccc2C2(CC2)C1
InChIKey: CYHVHTLYJWSDLN-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Binding affinity to wild type N-terminal GST-tagged human WEE1 catalytic domain (215 to 646 residues) expressed in baculovirus expression system measured after 1 hr by TR-FRET assay
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 518.45, ALogP 6.32, HBA 6, HBD 1, PSA 63.05, QED 0.34
Compound (SMILES): O=C(N/N=C1\CCc2c(Cl)ccc(O)c21)c1cccc(S(=O)(=O)N2CCOCC2)c1
InChIKey: OWZNLIDYKYZVFB-OQKWZONESA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 449.92, ALogP 2.15, HBA 6, HBD 2, PSA 108.3, QED 0.7
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)CS)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: YBKKYNORHKNCJK-SCTCBDJHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 1516.73
Compound (SMILES): CC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2cccc3c(S(=O)(=O)NC(C)(C)C)cccc23)CC1
InChIKey: CLLZPMVOZDBRHR-ZKPZBSICSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using ubiquitin-rhodamine 110 as substrate preincubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 549.74, ALogP 5.41, HBA 4, HBD 3, PSA 104.37, QED 0.35
Compound (SMILES): CCCCS(=O)(=O)Nc1ccccc1Oc1ccc(C(=N)N)cc1
InChIKey: WYBOCAJUVKYLNS-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB2
Assay: Agonist activity at human MrgprX1 expressed in HEK293 cells incubated for 2 mins by Fluo4AM dye based FLIPR assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 347.44, ALogP 3.3, HBA 4, HBD 3, PSA 105.27, QED 0.5
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(N)=O)cc1
InChIKey: AYQXYDYDDRMVRF-LHZMWMQISA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1665.96
Compound (SMILES): CC(C)NCc1ccc(-c2nc3cncc4c3n2CCNC4=O)cc1
InChIKey: CTRBOOAURSCBSQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin) after 1 hr in presence of NAD+/biotinylated NAD+/slDNA by ELISA
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.41, ALogP 2.34, HBA 5, HBD 2, PSA 71.84, QED 0.77
Compound (SMILES): Cl.NCc1cc(Oc2cccc(C(=O)NCCCCc3cn(-c4ccccc4)nn3)c2)nc(C(F)(F)F)c1
InChIKey: JODYKERTIDGXII-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 < 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 510.52, ALogP 4.68, HBA 7, HBD 2, PSA 107.95, QED 0.3
Compound (SMILES): CCc1nc(N)nc(N)c1OCCCOc1ccc(-c2c(N)nc(N)nc2CC)cc1.Cl.Cl
InChIKey: WYOSQZWZDHJADR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human DHFR assessed as reduction in NADPH consumption by spectrophotometric method
Measurement: Ki = 20.2 nM (pChEMBL 7.699999809265137)
Descriptors: MW 424.51, ALogP 2.24, HBA 10, HBD 4, PSA 174.1, QED 0.37
Compound (SMILES): CNCC#Cc1cc(F)c(F)c(CCc2cc(C)cc(N)n2)c1
InChIKey: VPIZCATWBQGZCY-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of human iNOS expressed in Escherichia coli using L-arginine as substrate in presence of human oxyhemoglobin after 6 mins by hemoglobin NO capture assay
Measurement: Ki = 3059 nM (pChEMBL 5.510000228881836)
Descriptors: MW 315.37, ALogP 2.61, HBA 3, HBD 2, PSA 50.94, QED 0.85
Compound (SMILES): O=C(c1ccc(Cl)cc1)N1CCn2nc(-c3ccccn3)cc2C1
InChIKey: RBCVHFCAIQTDOL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as L-glutamate-induced intracellular calcium mobilization incubated for 20 mins before L-glutamate addition
Measurement: IC50 = 9469 nM (pChEMBL 5.019999980926514)
Descriptors: MW 338.8, ALogP 3.25, HBA 4, HBD 0, PSA 51.02, QED 0.72
Compound (SMILES): c1cnc2c(Nc3ccc4c(C5CCCC5)noc4c3)n[nH]c2n1
InChIKey: YBYJCNBWSAQMHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 514 nM (pChEMBL 6.289999961853027)
Descriptors: MW 320.36, ALogP 3.9, HBA 6, HBD 2, PSA 92.52, QED 0.59
Compound (SMILES): Cc1nc(-c2ccccc2)oc1COc1ccc(OCC(=O)O)c(F)c1
InChIKey: QTIRSJUIMIHYLE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Transactivation of GAL4-fused human PPARdelta LBD expressed in HEK293 cells after 18 hrs by luciferase reporter gene assay
Measurement: EC50 = 2660 nM (pChEMBL 5.579999923706055)
Descriptors: MW 357.34, ALogP 3.83, HBA 5, HBD 1, PSA 81.79, QED 0.69
Compound (SMILES): COc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1
InChIKey: ZMRCUARHLNGBGM-LSDHHAIUSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.45, ALogP 2.17, HBA 6, HBD 2, PSA 75.18, QED 0.74
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CO)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: UCYIAMRYKDQNQJ-DNMBGJDJSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 2844.49
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCC(=O)N[C@H](CCCCN)C(N)=O)C(C)C)[C@@H](C)O
InChIKey: ABFKXWAFYUBSPG-ZBHXJECTSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 receptor in human DB cells assessed as reduction in IL-23-stimulated STAT3 phosphorylation incubated for 30 mins by HTRF assay
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 1819.15
Compound (SMILES): COc1c(C(=O)CCC2CCN(CC3CCCCC3)CC2)ccc2[nH]ccc12
InChIKey: DZXRSFAKIAKMMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Displacement of [3H]-GR113808 from recombinant human 5-HT4BR expressed in membranes after 60 mins
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 382.55, ALogP 5.43, HBA 3, HBD 1, PSA 45.33, QED 0.65
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nc2c(c(-c3cn(C)c4ccc(F)cc34)n1)CSCC2
InChIKey: CTYMHZHFCDMGON-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wildtype EGFR (unknown origin) using biotin as substrate in presence of ATP by mobility shift assay based ELISA
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 631.82, ALogP 6.46, HBA 9, HBD 2, PSA 87.55, QED 0.18
Compound (SMILES): NC[C@H]1CC[C@@H](COC(=O)NC2CCC(=O)NC2=O)CC1.O=C(O)C(F)(F)F
InChIKey: GSOOYNWQKINCJY-DIVWUKMWSA-N
Target: Cereblon isoform 4 (SINGLE PROTEIN), Magnetospirillum gryphiswaldense
UniProt: A4TVL0
Assay: Inhibition of MANT-uracil binding to wild-type Magnetospirillum gryphiswaldense CRBN isoform 4 by FRET assay
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 297.36, ALogP 0.28, HBA 5, HBD 3, PSA 110.52, QED 0.65
Compound (SMILES): Cc1nc(CC[S+]([O-])C(c2ccccc2)c2ccccc2)cs1
InChIKey: NIDIJMACFIJNGX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of wild type human dopamine transporter expressed in HEK293 cells assessed as inhibition of [3H]dopamine reuptake preincubated for 5 mins followed by [3H]dopamine addition and measured after 1 min by liquid scintillation analysis
Measurement: IC50 = 61420 nM (pChEMBL 4.210000038146973)
Descriptors: MW 341.5, ALogP 4.53, HBA 3, HBD 0, PSA 35.95, QED 0.62
Compound (SMILES): CC(=O)NC(=O)[C@@H](CCCCNC(=O)COCC(=O)NCCCC[C@@H](NCCC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C)C(=O)NC(C)=O)NCCC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)O)[C@@H](C)O)C(C)C
InChIKey: AZZFHCFFJZVNRH-RRUFFNLZSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 3556.01
Compound (SMILES): COC(=O)c1cscc1-c1ccc(C(=O)N2CCOCC2)o1
InChIKey: ABPLYGSLQBCCGB-UHFFFAOYSA-N
Target: Fatty acid-binding protein, liver (SINGLE PROTEIN), Homo sapiens
UniProt: P07148
Assay: Binding affinity to recombinant human N-terminal His6 and Avi-tagged FABP1 expressed in Escherichia coli NEB cells by surface plasmon resonance method
Measurement: Kd > 1000000 nM (pChEMBL 3)
Descriptors: MW 321.35, ALogP 2.27, HBA 6, HBD 0, PSA 68.98, QED 0.81
Compound (SMILES): CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(=O)C3(C(F)(F)F)CC3)c2)[nH]1
InChIKey: MSZDCVYTMBDQJG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 184 nM (pChEMBL 6.739999771118164)
Descriptors: MW 436.43, ALogP 5.28, HBA 4, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): C=C1[C@H](OC(C)=O)CC(=O)C(C)(C)/C=C/[C@H](C)C(=O)[C@@]2(OC(C)=O)C[C@H](C)[C@H](OC(=O)c3ccccc3)[C@@H]2[C@H]1OC(C)=O
InChIKey: NMOHUZOZJPXREE-REVJNMIYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in doxorubicin-resistant human MCF7/ADR cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 incubated for 48 hrs by MTT assay (Rvb = doxorubicin alone = 64.8 +/- 2.1 uM)
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 596.67, ALogP 4.35, HBA 10, HBD 0, PSA 139.34, QED 0.27
Compound (SMILES): O=S(=O)(Nc1cc(CCc2ccc(F)cc2)cc2cccnc12)c1ccccn1
InChIKey: CAXPYZGXPJSFTF-UHFFFAOYSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition recombinant human N-terminal 6His-tagged GLO1 (2 to 184 residues) expressed in Escherichia coli using MG as substrate preincubated for 15 to 20 mins followed by substrate addition and measured every 1 min for 8 mins
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 407.47, ALogP 4.35, HBA 4, HBD 1, PSA 71.95, QED 0.52
Compound (SMILES): C=CCc1cc(/C=C/C(=O)c2ccccc2N(C)C)c(OC)cc1O
InChIKey: VVJWSLXJGVORCF-VAWYXSNFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B using pNPP as substrate measured after 30 mins
Measurement: IC50 = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 337.42, ALogP 4.09, HBA 4, HBD 1, PSA 49.77, QED 0.47
Compound (SMILES): CC(C)c1nc(C(N)=O)c(Nc2ccc(N3CCN(C)CC3)cc2)nc1N[C@H]1CC[C@H](O)CC1.O=C(O)/C=C/C(=O)O
InChIKey: WOVCBURLFNDFID-OUCSHCIASA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-tagged human RET cytoplasmic domain (658 to 1114 amino acids) expressed in baculovirus expression system pre-incubated before peptide substrate and ATP addition and measured after 30 mins
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 467.62, ALogP 2.91, HBA 8, HBD 4, PSA 119.64, QED 0.49
Compound (SMILES): Cc1cc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)ccc1CC(=O)O
InChIKey: OEOAAVRNUOTLAC-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at Gal4-LBD fused RXRalpha (unknown origin) expressed in HEK293T cells after 14 to 16 hrs by dual-Glo luciferase assay
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 338.49, ALogP 5.88, HBA 1, HBD 1, PSA 37.3, QED 0.76
Compound (SMILES): N#Cc1ccc(-c2nc(-c3ccc(S(N)(=O)=O)cc3)no2)cc1
InChIKey: FXFZYRWPWIGSQC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration after 15 mins by phenol red staining-based stopped flow assay
Measurement: Ki = 88.2 nM (pChEMBL 7.050000190734863)
Descriptors: MW 326.34, ALogP 1.92, HBA 6, HBD 1, PSA 122.87, QED 0.78
Compound (SMILES): C#CCN1CCC(/C=C\c2ccc(C(C)C)cc2)CC1
InChIKey: SBESRVAXUUCMBF-WAYWQWQTSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human microsomal MAOB expressed in baculovirus infected BTI insect cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition and measured over 20 mins by amplex red reagent-based horseradish peroxidase-coupled fluorometric assay
Measurement: IC50 = 1883.9 nM (pChEMBL 5.71999979019165)
Descriptors: MW 267.42, ALogP 4.17, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): CC/C(=C(/c1ccc(/C=C/C(=O)O)cc1)c1ccc(-n2ccnc2)cc1)c1ccccc1
InChIKey: STHXDTUSPQEIPI-NVKJLCBYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Induction of ERalpha degradation in human MCF7 cells in phenol red free RPMI medium containing 5% charcoal-stripped FBS incubated for 4 hrs by IRDye 800CW/DRAQ5 dye based in-cell Western assay
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 420.51, ALogP 6.34, HBA 3, HBD 1, PSA 55.12, QED 0.28
Compound (SMILES): CN(C)C/C=C/C(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4ccc5nn(C)cc5c4)ncn3)c2)cc1
InChIKey: PZCJVFWKOFSFBK-VMPITWQZSA-N
Target: Phosphatidylinositol 5-phosphate 4-kinase type-2 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48426
Assay: Inhibition of PI5P4Kalpha (unknown origin) incubated for 15 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 546.64, ALogP 5.08, HBA 8, HBD 3, PSA 117.07, QED 0.22
Compound (SMILES): COc1ccc(Cn2c(=O)n(C)c3c4cc(-c5cnc6ccccc6c5)ccc4ncc32)cc1
InChIKey: HVYJBSUHDFURHA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human PI3Kgamma using PIP2 as substrate after 1 hr
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 446.51, ALogP 5.16, HBA 6, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): C#C[C@]1(F)[C@H](n2ccc(=O)[nH]c2=O)O[C@](F)(COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@H]1O
InChIKey: UORLVNZXSSBAAB-SCVMZPAESA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition of HCV NS5B RNA-dependent RNA polymerase activity assessed as reduction in radiolabeled-UTP incorporation into RNA using cIRES template measured after 2 hrs by microscintillation counting method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 528.14, ALogP -1.22, HBA 11, HBD 6, PSA 244.14, QED 0.17
Compound (SMILES): CNCC(O)CN1CCc2c(cccc2OCc2ccc(-c3ccccc3)cc2)C1
InChIKey: JWUOHCNXVITZDK-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 402.54, ALogP 3.87, HBA 4, HBD 2, PSA 44.73, QED 0.6
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCCl
InChIKey: MLGWYENUTJPYQJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR T790M/L858R mutant expressed in baculovirus expression system using Tyr 04 as substrate incubated for 1 hr by Z'-LYTE assay
Measurement: IC50 = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 491, ALogP 5.19, HBA 7, HBD 2, PSA 84.31, QED 0.25
Compound (SMILES): COc1cc(/C=c2\sc3n(c2=O)CCCN=3)c(Br)cc1O
InChIKey: VFFUUBMEWWWJCE-SDQBBNPISA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 369.24, ALogP 1.24, HBA 6, HBD 1, PSA 63.82, QED 0.87
Compound (SMILES): CN(C)CCOc1ncc(-c2ccc(Cl)c(NC(=O)c3coc(N)n3)c2)cn1
InChIKey: GRJGXGVGJPYYGS-UHFFFAOYSA-N
Target: Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase (SINGLE PROTEIN), Homo sapiens
UniProt: P22234
Assay: Inhibition of wild type full length human PAICS using CAIR as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by ADP2 tracer-based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 402.84, ALogP 2.56, HBA 8, HBD 2, PSA 119.4, QED 0.62
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccnc2[nH]ccc12
InChIKey: ZWJBHTSWJQAQQR-UHFFFAOYSA-N
Target: Protein kinase C iota type (SINGLE PROTEIN), Homo sapiens
UniProt: P41743
Assay: Inhibition of recombinant human full length N-terminal GST-fused PKCi (1 to 587 residues) expressed in baculovirus expression system using 5-FAM-RFARKGSLRQKNV as substrate measured after 60 mins by caliper microfluidic mobility shift assay
Measurement: IC50 > 384000 nM (pChEMBL 3.4159998893737793)
Descriptors: MW 254.25, ALogP 1.19, HBA 5, HBD 3, PSA 109.58, QED 0.64
Compound (SMILES): Cc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1ccc2c(-c3ccc(N4CCOCC4)cc3)n[nH]c2c1
InChIKey: AIYFNBQHQLKULH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) after 60 mins by ELISA
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 556.59, ALogP 7.31, HBA 4, HBD 2, PSA 70.25, QED 0.24
Compound (SMILES): Cc1cccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)c1.Cl.Cl
InChIKey: DDVZWKHQMMKGSX-OKOKNOAKSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of C-terminal 6x-histidine tagged beta-catenin (138 to 686 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 /human BCL9 (350 to 375 residues) protein-protein interactions incubated for 1 hr by Alpha-screen assay
Measurement: Ki = 40800 nM (pChEMBL 4.389999866485596)
Descriptors: MW 569.65, ALogP 6.34, HBA 5, HBD 3, PSA 71.62, QED 0.23
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@H](Cc3ccc(O)cc3)NC(=O)[C@@H]3CCCN3C(=O)CN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@H]3CSSC[C@H](NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c4ccccc14)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O)CSSC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC3=O)C(=O)N2
InChIKey: QJETWCFGSMIKHY-DCMLMJKOSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 4012.87
Compound (SMILES): CP(C)(=O)c1ccccc1Nc1nc(Nc2ccc(C(=O)NC3CCNCC3)cc2F)nc2[nH]ccc12
InChIKey: MTJRKIOSSYJOAS-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant N-terminal GST-tagged human FAK (327 to 1052 residues) expressed in baculovirus expression system using TK as substrate incubated for 50 mins in presence of ATP and measured after 1 hr by HTRF assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 521.54, ALogP 4.31, HBA 7, HBD 5, PSA 123.83, QED 0.23
Compound (SMILES): c1ccc(Nc2nccc(Nc3cc(C4CC4)[nH]n3)n2)cc1
InChIKey: BHUYTRQRQFFKFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PY6
Assay: Inhibition of human NEK1 using myelin basic protein as substrate assessed as residual activity in presence of [gamma-33P]-ATP by radiometric hotspot kinase assay relative to control
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 292.35, ALogP 3.56, HBA 5, HBD 3, PSA 78.52, QED 0.67
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(C(=O)NCc3ccccc3)nn2)nn1
InChIKey: FJIYMPFZLWOPHO-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human GAC after 10 mins by glutamate oxidase coupled Amplex UltraRed dye based assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 393.45, ALogP 1.38, HBA 7, HBD 2, PSA 114.69, QED 0.53
Compound (SMILES): CCCCc1ccc([C@H]2C[C@@H](Nc3nc4cc[nH]c4c(=O)n3C)CN(C)C2)cc1
InChIKey: UQXYUSOVVAUCIZ-RBUKOAKNSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of biotinylated peptide binding to human GST-tagged PCAF bromodomain expressed in Escherichia coli Rosetta (DE3) measured after 15 hrs by HTRF assay
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 393.54, ALogP 3.5, HBA 5, HBD 2, PSA 65.95, QED 0.67
Compound (SMILES): CCN1C(=O)CC(SC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2csc3ccccc23)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C)C1=O
InChIKey: IFPOEZWXIHGFLU-MNSIDKAFSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5.04 nM (pChEMBL 8.300000190734863)
Descriptors: MW 2541.05
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCCC3)cc2)cc1
InChIKey: XOASJKGXHOCTTO-DEDYPNTBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 expressed in Escherichia coli by stopped flow CO2 hydration assay
Measurement: Ki = 347.3 nM (pChEMBL 6.460000038146973)
Descriptors: MW 372.45, ALogP 1.7, HBA 5, HBD 2, PSA 104.86, QED 0.62
Compound (SMILES): COc1ccc2c(c1)/C(=N/NC(=O)c1ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc1)C(=O)N2
InChIKey: MXJNFYPZUFWINI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR-2 (unknown origin) using biotinylated poly-GluTyr (4:1) as substrate after 5 mins by ELISA
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 531.88, ALogP 5.1, HBA 5, HBD 4, PSA 120.92, QED 0.34
Compound (SMILES): Cc1c(CCC(=O)O)cccc1NC(=O)[C@@H](c1ccc(-c2cncc(Cl)c2)c(F)c1)C1CCCC1
InChIKey: OZUBHMWSFYBJDO-HHHXNRCGSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.99, ALogP 6.78, HBA 3, HBD 2, PSA 79.29, QED 0.36
Compound (SMILES): Cc1ccc(C(=O)CSc2nnc(-c3nnn(-c4ccc(S(N)(=O)=O)cc4)c3-c3ccccc3)[nH]2)cc1
InChIKey: HOPVSRNSCNPCBX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration incubated for 1 hr by phenol red staining-based stopped flow assay
Measurement: Ki = 293.9 nM (pChEMBL 6.53000020980835)
Descriptors: MW 531.62, ALogP 3.65, HBA 9, HBD 2, PSA 149.51, QED 0.23
Compound (SMILES): CCCCc1nc(CC)c(CNC(=O)[C@@H](CS)CC(C)C)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: LXTBWCJUTDGCHZ-XMMPIXPASA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 535.75, ALogP 6.41, HBA 5, HBD 3, PSA 84.22, QED 0.21
Compound (SMILES): Cc1cnc(NC(=O)CCCCOc2ccc(Cl)c(C)c2)s1
InChIKey: NFVRVURYTBCXKW-UHFFFAOYSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: Activation of Tat-mediated HIV1 transcription in HEK293- FlpIn-FM cells harboring LTR driven CBR reporter co-expressing CMV driven CBG reporter assessed as LTR-driven gene expression incubated for 48 hr using Chroma-Glo substrate by luciferase dual reporter cellular assay
Measurement: EC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 338.86, ALogP 4.6, HBA 4, HBD 1, PSA 51.22, QED 0.75
Compound (SMILES): C=CC(=O)N1CCCC(n2nc(-c3cc(C)n(C)n3)c3c(N)ncnc32)C1
InChIKey: PZGUSOHXVVEODZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 catalytic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 366.43, ALogP 1.47, HBA 8, HBD 1, PSA 107.75, QED 0.7
Compound (SMILES): O=c1cc2n(cc1O)CCN(CCc1ccccc1)C2
InChIKey: ATKKMMXYHRHDOJ-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21964
Assay: Inhibition of human MB-COMT expressed in HEK293 cells using dopamine as substrate and SAM as cofactor preincubated for 30 mins followed by substrate addition and measured after 40 mins by HTRF assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 270.33, ALogP 1.61, HBA 4, HBD 1, PSA 45.47, QED 0.92
Compound (SMILES): Cc1ccccc1N1CCN(CCSCc2c(C)noc2C)CC1
InChIKey: VJODPSLKCQUCOY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor in human C4-2-PSA-rl cells incubated for 24 hrs in presence of androgen R1881 by dual-glo luciferase reporter gene assay
Measurement: EC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 345.51, ALogP 3.66, HBA 5, HBD 0, PSA 32.51, QED 0.75
Compound (SMILES): Cl.Cn1ncc(Cl)c1-c1ccc(C(=O)N[C@@H]2CNCC[C@H]2c2ccc(Cl)cc2)s1
InChIKey: DLLYVBVXIUOEKT-KUARMEPBSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1 (unknown origin) expressed in Escherichia coli using peptide as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 435.38, ALogP 4.33, HBA 5, HBD 2, PSA 58.95, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)N1CCC(OC(=O)c2cn(-c3ccc(S(C)(=O)=O)cc3F)nn2)CC1
InChIKey: KKHYBDHMQPJJOW-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at recombinant human GPR119 expressed in HEK293 cells after 24 hrs by steady-glo luciferase assay
Measurement: EC50 = 13.98 nM (pChEMBL 7.849999904632568)
Descriptors: MW 468.51, ALogP 2.37, HBA 9, HBD 0, PSA 120.69, QED 0.63
Compound (SMILES): [N-]=[N+]=NCCOCCOCCOCCn1nncc1CCl
InChIKey: MIXFSXQKNSZENK-UHFFFAOYSA-N
Target: Methylated-DNA--protein-cysteine methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P16455
Assay: Inhibition of MGMT (unknown origin)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 318.76, ALogP 1.38, HBA 7, HBD 0, PSA 107.16, QED 0.18
Compound (SMILES): CN1CCOc2c1cnn1c(C(=O)Nc3ccccc3NCC3CCNCC3)nnc21
InChIKey: XXNHVCSYSLHQDF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.49, ALogP 1.62, HBA 9, HBD 3, PSA 108.71, QED 0.57
Compound (SMILES): Cc1ccccc1NC(=O)NCC(=O)O
InChIKey: CUQFEHKORVQEQE-UHFFFAOYSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Antagonist activity at alpha5beta1 integrin receptor in human K562 cells assessed as reduction in fibronectin-induced cell adhesion pre-incubated for 30 mins
Measurement: IC50 = 3512 nM (pChEMBL 5.449999809265137)
Descriptors: MW 208.22, ALogP 1.2, HBA 2, HBD 3, PSA 78.43, QED 0.7
Compound (SMILES): N#Cc1ccc(O[C@H]2CN(S(=O)(=O)c3ccccc3C#N)C[C@@]2(O)CO)cc1F
InChIKey: NMMLXSMBLJSNCM-RBUKOAKNSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at BacMam virus expressing human TRPV4 transduced in BHK/AC9 or HEK MSR2 cells assessed as inhibition of GSK634775-induced Ca2+ flux preincubated for 10 mins followed by agonist addition by Fluo-4 AM dye based FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 417.42, ALogP 0.74, HBA 7, HBD 2, PSA 134.65, QED 0.73
Compound (SMILES): C#CCNc1ccc(S(N)(=O)=O)cc1
InChIKey: HPRYFTLQNXBKDM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 851.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 210.26, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.71
Compound (SMILES): C=CCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)c(F)c2)c2c(N)ncnc21
InChIKey: DCJKLGHLCQKLRL-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 449.49, ALogP 4.94, HBA 7, HBD 3, PSA 123.89, QED 0.37
Compound (SMILES): COCCN(C(=O)Nc1ccc(C(F)(F)F)cc1)C1CCN(C#N)C1
InChIKey: IEVPIDPBYIXIQS-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of untagged human USP30 catalytic domain (57 to 517 residues) expressed in Escherichia coli using TAMRA labeled ubiquitin peptide as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 356.35, ALogP 2.74, HBA 4, HBD 1, PSA 68.6, QED 0.82
Compound (SMILES): COCCNC(=O)N1CCc2nc(N3CCC(Oc4ccc(F)cc4F)CC3)c(NC(C)C)nc2C1.O=C(O)C(F)(F)F
InChIKey: BVXIXJFIKZECKZ-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulation activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Perkin Elmer Lance HTRF Ultrac-AMP assay
Measurement: IC50 = 29800 nM (pChEMBL 4.53000020980835)
Descriptors: MW 504.58, ALogP 3.34, HBA 7, HBD 2, PSA 91.85, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(C(=O)N[C@@H]3CCN(C#N)C3)nc2)cc(C(F)(F)F)n1
InChIKey: FSPFJSXSVJVCOY-GFCCVEGCSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Fluorescence Intensity Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl.Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mMbeta-mercaptoethanol) to the equivalent of 0.001 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of Ubiquitin-Rhodamine 110 (U-555; Boston Biochem) at a final concentration of 100 nM. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). λ Excitation 487 nm; λ Emission 535 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 376.34, ALogP 2.15, HBA 6, HBD 1, PSA 94.8, QED 0.83
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)[C@H]2CC[C@H](O)CC2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1
InChIKey: DMAYUUDCUFRNPK-JTRPPKJJSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of LMP7 in human MOLT4 cells by ELISA
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 579.69, ALogP 1.86, HBA 7, HBD 4, PSA 146.36, QED 0.27
Compound (SMILES): Cc1cc2ccnc(Nc3ccc(Oc4ccnc(N)c4I)c(F)c3)c2c(=O)n1-c1ccccc1
InChIKey: NNYPTMWKSXSUEP-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of human recombinant His-tagged cMET cytoplasmic domain expressed in baculovirus expression system using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by HTRF assay
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 579.37, ALogP 5.95, HBA 7, HBD 2, PSA 95.06, QED 0.25
Compound (SMILES): CCCC(=O)NCC(C)(C)c1cc(OC)ccc1F
InChIKey: LBDPUFMUYCRKNG-UHFFFAOYSA-N
Target: Melatonin receptor type 1C (SINGLE PROTEIN), Xenopus laevis
UniProt: P49219
Assay: Agonist activity at Melatonin receptor type 1C in Xenopus laevis melanophores assessed as induction of pigment aggregation response by microtiter plate reader based absorbance detection assay
Measurement: EC50 = 97.72 nM (pChEMBL 7.010000228881836)
Descriptors: MW 267.34, ALogP 3.03, HBA 2, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): CCCNC1=N[C@@H]2C[C@H](O)[C@@H](CO)O[C@@H]2S1
InChIKey: CMTNETCUCXXJBO-BZNPZCIMSA-N
Target: Beta-hexosaminidase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P07686
Assay: Inhibition of human beta hexosaminidase assessed as inhibitory constant using 4-methylumbelliferyl N-acetyl-beta-D-glucosaminide dihydrate as substrate measured every 60 sec for 45 mins by fluorescence spectrophotometry
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 246.33, ALogP -0.07, HBA 6, HBD 3, PSA 74.08, QED 0.65
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3(F)CCC3)nc3ccc(N(C)CCO)cc23)CC1
InChIKey: MMDSVKYAQRIDEA-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in CHOK1 cells assessed as induction of NT (8 to 13) peptide-mediated beta-arrestin recruitment measured after 90 mins by pathhunter assay
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 464.59, ALogP 4.8, HBA 6, HBD 1, PSA 61.72, QED 0.54
Compound (SMILES): CCc1ccc(S(=O)(=O)Nc2ccc3oc(-c4ccccc4)nc3c2)cc1
InChIKey: YAIHXAATRHGATA-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 378.45, ALogP 4.86, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): CO[C@@H]1O[C@H]2O[C@@H]3C[C@]45C[C@@](C)(O)[C@H](CC[C@H]4[C@@](C)(O3)[C@H]2CC1(C)C)[C@H]5O
InChIKey: SLHRDPSYEBUEFU-NJTAXEPFSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant human PTP1B expressed in Escherichia coli using pNPP as substrate preincubated for 10 mins followed by substrate addition for 30 mins and measured at 5 mins interval for 30 mins
Measurement: IC50 = 42420 nM (pChEMBL 4.369999885559082)
Descriptors: MW 382.5, ALogP 2.41, HBA 6, HBD 2, PSA 77.38, QED 0.73
Compound (SMILES): COc1cccc(C(C)(C)NC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2cc(C(=O)N(CC(C)C)CC(C)C)cc(N3CCCCC3)c2)c1
InChIKey: WHGNYYBBVBYAKI-QPPIDDCLSA-N
Target: Plasmepsin 4 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q17SB2
Assay: Inhibition of Plasmodium falciparum plasmepsin 4 using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition and measured every min for 8 to 15 mins by FRET assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 670.94, ALogP 6.67, HBA 6, HBD 3, PSA 94.14, QED 0.16
Compound (SMILES): COc1ccc(-c2csc(Nc3ccc(C(=O)O)cc3)n2)c(OC)c1
InChIKey: MAPXDXRWGLELIN-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of recombinant human GST-tagged CK2alpha in presence of ATP by radiometric kinase assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 356.4, ALogP 4.27, HBA 6, HBD 2, PSA 80.68, QED 0.69
Compound (SMILES): CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@](C)(CO)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
InChIKey: AGLBNKMKTIHMDM-ZYSVTUEHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1675.94
Compound (SMILES): CNCC(O)CN1CCc2ccccc2CC1
InChIKey: LYZFHGGHLJXNOG-UHFFFAOYSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin) using histone H3 (21 to 44 residues) as substrate measured after 60 mins in presence of SAM by AlphaLisa assay
Measurement: IC50 = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 234.34, ALogP 0.67, HBA 3, HBD 2, PSA 35.5, QED 0.8
Compound (SMILES): C=CCSC[C@H](NC(=O)c1cc(OC)c(OC)c(OC)c1)C(=O)OC
InChIKey: GHUIFWZERLHEDK-LBPRGKRZSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUN7
Assay: Antagonist activity at TLR2 in mouse RAW264.7 cells assessed as PAM3CSK4-induced NO production measured after 24 hrs by Griess assay
Measurement: IC50 = 49280 nM (pChEMBL 4.309999942779541)
Descriptors: MW 369.44, ALogP 1.9, HBA 7, HBD 1, PSA 83.09, QED 0.38
Compound (SMILES): COCc1cnnn1CC(=O)Nc1ccc(Br)c(S(=O)(=O)N2CC[C@H](C)C2)c1
InChIKey: YRWXMRVZJRZZNB-LBPRGKRZSA-N
Target: ATPase family AAA domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PL18
Assay: Displacement of Alexa Fluor 488-labeled ligand from FLAG-6His-Tev-fused ATAD2 (981 to 1121 residue) (unknown origin) measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 472.37, ALogP 1.86, HBA 7, HBD 1, PSA 106.42, QED 0.66
Compound (SMILES): Cc1cc(NN)n2nc(SCCCc3ccccc3)nc2n1
InChIKey: RYVGTPKYZRGWQO-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4me2 as substrate by fluorescence assay
Measurement: IC50 = 25130 nM (pChEMBL 4.599999904632568)
Descriptors: MW 314.42, ALogP 2.44, HBA 7, HBD 2, PSA 81.13, QED 0.31
Compound (SMILES): O=C(O)CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC(c1ccc(C(F)(F)F)cc1)S3
InChIKey: GOQNIKUGFBMLNU-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 464.42, ALogP 3.39, HBA 6, HBD 3, PSA 108.63, QED 0.55
Compound (SMILES): COc1cc(CC(=O)Nc2ccc3oc(-c4ccc(Cl)cc4)nc3c2)cc(OC)c1OC
InChIKey: ZNKCMVVHSMZELL-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) using Poly (Glu, Tyr) 4:1 as substrate preincubated with substrate followed by enzyme challenge for 1 hr by ELISA
Measurement: IC50 = 258.8 nM (pChEMBL 6.590000152587891)
Descriptors: MW 452.89, ALogP 5.36, HBA 6, HBD 1, PSA 82.82, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2ccc(N[C@@H](COC(C)(C)C)C(=O)O)c3ccccc23)cc1
InChIKey: LPNGQAKQDHEARU-QFIPXVFZSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Displacement of FITC-LDEETGEFL-NH2 from human KEAP1 Kelch domain (322 to 609 residues) measured after 30 mins by fluorescence polarization assay
Measurement: IC50 = 33280 nM (pChEMBL 4.480000019073486)
Descriptors: MW 472.56, ALogP 4.33, HBA 6, HBD 3, PSA 113.96, QED 0.42
Compound (SMILES): CCCc1ccc(-c2ccc(N(C[C@@H](N)CC(C)C)C(=O)[C@@H]3C[C@H]3c3ccccn3)cc2)cc1.Cl
InChIKey: DEEYZXCBLDBWGN-DUBNFAFMSA-N
Target: G protein-coupled receptor 88 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZN0
Assay: Agonist activity at GPR88 (unknown origin) expressed in PPLS-HA-GPR88 CHO cells assessed as effect on forskolin-induced cAMP accumulation after 30 mins by Eu-cAMP tracer-based TR-FRET assay
Measurement: EC50 = 126 nM (pChEMBL 6.900000095367432)
Descriptors: MW 455.65, ALogP 6.21, HBA 3, HBD 1, PSA 59.22, QED 0.4