lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1=CC(=O)N(Nc2nc(Cl)c(C(F)(F)F)cc2F)C1=O
InChIKey: FCAALGBUAOCSBJ-UHFFFAOYSA-N
Target: Exportin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14980
Assay: Inhibition of XPO1 in PMA/ionomycin-activated human Jurkat cells expressing IL-2 promoter reporter gene assessed as suppression of IL-2 transcriptional activity incubated for 6 hrs by Bright-Glo Luciferase assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 323.63, ALogP 2.53, HBA 4, HBD 1, PSA 62.3, QED 0.52
Compound (SMILES): O=C(/C=C/C=C/c1ccccc1)OCCc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: FHLMILZEHAYEOV-KBXRYBNXSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING activation in human THP-1 cells assessed as inhibition of SR717-induced IFNbeta production pretreated with compound for 1 hr followed by SR717 induction and measured after 4 hrs by qPCR analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 432.43, ALogP 4.8, HBA 6, HBD 1, PSA 111.68, QED 0.17
Compound (SMILES): CC(C)(C)c1ccc(N2C(=O)c3ccccc3C(C(N)=O)C2c2cc3cc(-c4ccc(C(=O)Nc5ccc(O)c(NS(C)(=O)=O)c5)cc4)ccc3o2)cc1Cl
InChIKey: KHDQXFGPHMQVDM-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of cGAMP-induced STING HAQ mutant transfected in human THP1-Blue ISG cells preincubated with compound for 6 hrs followed by cGAMP addition and measured after 18 hrs by QUANTI-Blue based microplate reader analysis
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 777.3, ALogP 8.35, HBA 7, HBD 4, PSA 172.04, QED 0.09
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc(Nc4ccc(C#Cc5ccc(C(=O)NC6CC6)cn5)cc4)nc3N[C@H]3CC[C@H](O)CC3)cc2)CC1
InChIKey: OIIAGCGLLYFUPU-NZLVZKABSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of MERTK (unknown origin)
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 656.84, ALogP 5.04, HBA 9, HBD 4, PSA 118.54, QED 0.18
Compound (SMILES): Cc1cc(Cl)ccc1CN(C(=O)c1sc(-c2cc(F)c(F)c(O)c2F)nc1C)C(C)C
InChIKey: QINAOXPGWVEKAF-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z5P4
Assay: Inhibition of human HSD17B13 using beta-estradiol and FAC-NAD+ as substrate incubated for 2 hrs by NAD(P)H-Glo detection reagent based assay
Measurement: IC50 = 35.7 nM (pChEMBL 7.449999809265137)
Descriptors: MW 468.93, ALogP 6.25, HBA 4, HBD 1, PSA 53.43, QED 0.45
Compound (SMILES): COc1ccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)cc1
InChIKey: OAKDVAVNIYKKIB-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of ROCK1 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 387.49, ALogP 4.34, HBA 4, HBD 2, PSA 69.83, QED 0.53
Compound (SMILES): N#Cc1cnc(Nc2cn(-c3cccc(OCCCN)c3)cn2)cn1
InChIKey: JTGMEIWVLYHJIP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of N-terminal GST-fused human full length CHK1 (1 to 476 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 335.37, ALogP 2.01, HBA 8, HBD 2, PSA 114.67, QED 0.63
Compound (SMILES): COc1cc(F)c(F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1ccccc1
InChIKey: BKWOKDPODNYVJI-JIVUQLQLSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 574.52, ALogP 6.61, HBA 3, HBD 2, PSA 67.43, QED 0.33
Compound (SMILES): CO[C@H]1C[C@](c2cccc(-n3cc(C(F)(F)F)c4cc(CN5CCC[C@H](C)C5)[nH]c4c3=O)c2)(c2nncn2C)C1
InChIKey: RGUNGDFHXMGINN-ZTQUAGCESA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Binding affinity to Cbl-b (unknown origin) assessed as inhibition constant incubated for 60 mins by TR-FRET assay
Measurement: Ki = 1.68 nM (pChEMBL 8.779999732971191)
Descriptors: MW 554.62, ALogP 4.79, HBA 7, HBD 1, PSA 80.97, QED 0.37
Compound (SMILES): CC[C@@H](C)[C@H]([C@H](CC(=O)N1CCC[C@@H]1[C@@H](OC)[C@H](C)C(=O)N[C@@H](C)[C@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)CCCCCCC(=O)NCCCC[C@@H](NC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)C(C)C)cc1)C(C)C
InChIKey: LPYLYDABHPSCAK-JZVWPSSLSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to PSMA (unknown origin) assessed as inhibition constant
Measurement: Ki = 8.84 nM (pChEMBL 8.050000190734863)
Descriptors: MW 1580.93
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)NC2CCCC2)[C@H]2CC[C@@H]1/C2=C\C1CC1
InChIKey: XXODMCCJCLXCKJ-ATVUEIOBSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q6R6I7
Assay: Agonist activity at mouse RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 546.64, ALogP 5.35, HBA 4, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): Cc1ccc([C@H](NC2=NS(=O)(=O)N=C2Nc2cccc(C(=O)N(C)C)c2O)C(C)(C)C)o1
InChIKey: FJTSRDJNSPTGCT-KRWDZBQOSA-N
Target: C-C chemokine receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P32248
Assay: Displacement of Mz437 from CCR7 in live HEK293T cells expressing CCR7_GSSG_Nluc assessed as inhibition constant using furimazine as substrate incubated for 90 mins by NanoBRET assay
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 461.54, ALogP 2.84, HBA 7, HBD 3, PSA 136.6, QED 0.6
Compound (SMILES): Cn1cc(-c2nc(N3CCOCC3)c3sc(CN4CCN(S(C)(=O)=O)CC4)cc3n2)c2cc[nH]c2c1=O
InChIKey: UGUPTMFWMIAJNZ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His-tagged BRD4-BD1 (unknown origin) incubated for 30 mins in presence of ATP by Alphascreen assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 543.68, ALogP 1.45, HBA 10, HBD 1, PSA 116.66, QED 0.4
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: VUWBYSCOTXNOCA-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 95000 nM (pChEMBL 4.021999835968018)
Descriptors: MW 437.54, ALogP 1.55, HBA 6, HBD 4, PSA 106.59, QED 0.5
Compound (SMILES): CCC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@@H]4O)ccc3OC)c12
InChIKey: GOSKAGBBCZLSSL-FJIJXJHWSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at TLR8 in HEK-Blue hTLR8 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 534.66, ALogP 3.04, HBA 10, HBD 5, PSA 139.71, QED 0.19
Compound (SMILES): CNc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: KKWGTTMGDYWREK-NRFANRHFSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) using TAMRA-labeled histone H4 peptide as substrate in presence of SAM by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 409.53, ALogP 2.24, HBA 6, HBD 4, PSA 89.52, QED 0.53
Compound (SMILES): COc1ccc(-c2ocnc2-c2cc(Br)c(OC)c(OC)c2)cc1OCCCCC(=O)NO
InChIKey: XZKJIBKTJGXCPY-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 521.36, ALogP 4.85, HBA 8, HBD 2, PSA 112.28, QED 0.21
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(C(=O)OC(C)(C)C)CC4)ccc3OCCCO)nc2N1C1CCCC1
InChIKey: LSPJVQQQNHTKBE-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYY3
Assay: Inhibition of human PLK2 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 609.77, ALogP 4.54, HBA 10, HBD 2, PSA 123.6, QED 0.39
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1(F)CCC(F)(F)CC1)n2Cc1cc(F)cc(F)c1
InChIKey: IJCWVIHHPXGISQ-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in HEK293 cells by automatic patch clamp assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 486.44, ALogP 2.98, HBA 7, HBD 1, PSA 82.05, QED 0.54
Compound (SMILES): C[C@H](N)C(=O)Nc1ccc2[nH]nc(-c3cccc(S(=O)(=O)N(C)C)c3)c2c1
InChIKey: HKVYLIVZRUYPKC-NSHDSACASA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of PRMT4 (unknown origin)
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 387.47, ALogP 1.77, HBA 5, HBD 3, PSA 121.18, QED 0.62
Compound (SMILES): C[C@]12CC[C@@H](c3ccccc3)C[C@H]1CC[C@@H]2OS(=O)(=O)O
InChIKey: BUAIVNBUAVPXTI-WCVJEAGWSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Mus musculus
UniProt: P22723
Assay: Negative allosteric modulation of recombinant mouse alpha1beta3gamma2 GABAA receptor expressed in GFP tagged HEK293 cells at peak current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 75857.76 nM (pChEMBL 4.119999885559082)
Descriptors: MW 310.42, ALogP 3.56, HBA 3, HBD 1, PSA 63.6, QED 0.87
Compound (SMILES): COc1ccc(-c2cc(O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\c1cnoc1
InChIKey: DRWPBOYTCIYPKO-LYMUKJITSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 639.58, ALogP 6.83, HBA 6, HBD 3, PSA 113.69, QED 0.19
Compound (SMILES): Cc1c(NC(=O)Nc2ccc(OC(F)(F)F)cc2)sc2ccccc12
InChIKey: XMMAAAKXMPJCAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 46.6 nM (pChEMBL 7.329999923706055)
Descriptors: MW 366.36, ALogP 5.75, HBA 3, HBD 2, PSA 50.36, QED 0.62
Compound (SMILES): COc1ccc(-c2csc(N/N=C/c3ccc(/C=C4\SC(=S)N(CC(=O)O)C4=O)cc3)n2)cc1
InChIKey: CUZQUHGHLWLSIQ-YQYZPIAVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 63240 nM (pChEMBL 4.199999809265137)
Descriptors: MW 510.62, ALogP 4.55, HBA 9, HBD 2, PSA 104.12, QED 0.2
Compound (SMILES): O=C(c1ccc(/C=C/c2n[nH]c3cc(-c4ccccc4)ccc23)cc1)N1CCNCC1
InChIKey: AMSJUSTYTGDSHW-MDWZMJQESA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 D835Y mutant (unknown origin) incubated for 120 mins by ADP-Glo kinase assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 408.51, ALogP 4.45, HBA 3, HBD 2, PSA 61.02, QED 0.52
Compound (SMILES): COc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccc(C(F)(F)F)cc3)nc2=O)cc1
InChIKey: OYDQHBLGDOGGRZ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 499.49, ALogP 3.36, HBA 7, HBD 2, PSA 118.22, QED 0.38
Compound (SMILES): CNc1ccc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc12
InChIKey: ICGLJCPEMYKZKF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 392.46, ALogP 4.05, HBA 7, HBD 3, PSA 96.37, QED 0.58
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2nnn(-c3ccc(S(N)(=O)=O)cc3)c2C)cc1
InChIKey: QIVKDADTGPXCHR-RGVLZGJSSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 414.45, ALogP 1, HBA 8, HBD 2, PSA 141.56, QED 0.46
Compound (SMILES): N#Cc1ccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1
InChIKey: NBNMIVQBXWMLGY-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 113.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 371.37, ALogP 4.54, HBA 5, HBD 1, PSA 75.01, QED 0.71
Compound (SMILES): COc1cc2c(cc1OC)CC(CN1CCN(CCCNc3c4c(nc5cc(Cl)ccc35)C[C@H]3C=C(C)C[C@@H]4C3)CC1)C2
InChIKey: XRNNPQNFSVBARD-RBJSKKJNSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin)
Measurement: IC50 = 349 nM (pChEMBL 6.460000038146973)
Descriptors: MW 601.24, ALogP 6.74, HBA 6, HBD 1, PSA 49.86, QED 0.22
Compound (SMILES): CC(C)(O)c1cc(-c2nnco2)cc2cnc(Nc3ccc4c(c3)C(C)(C)OC4=O)nc12
InChIKey: QQXZPUDUOCLRMR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 431.45, ALogP 4.06, HBA 9, HBD 2, PSA 123.26, QED 0.46
Compound (SMILES): COc1cc(CNCCC(C)C)ccc1Oc1ccc(C(N)=O)cn1
InChIKey: NICFMWRZPWQTTB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Antagonist activity against human MOR expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation pretreated for 15 mins followed by forskolin addition measured after 30 mins by HitHunter cAMP assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.43, ALogP 3.12, HBA 5, HBD 2, PSA 86.47, QED 0.68
Compound (SMILES): C[C@@H](Nc1nc2c(c3cc(=O)n(C4CC4)cc13)CC(N1CCC1)CC2)c1cccc(C(F)F)c1F
InChIKey: WZQDGBFLABOBFF-LDCVWXEPSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of SOS1 in human NCI-H358 cells harboring KRAS G12C mutant assessed as reduction in ERK phosphorylation measured after 1 hr by HTRF assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 482.55, ALogP 5.54, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): COc1cccc2[nH]c(C(=O)N[C@@H](Cc3cccc(F)c3)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COc3c(F)c(F)c(F)c(F)c3F)cc12
InChIKey: LKEWGGKSZFKNQD-NDXORKPFSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of recombinant human cathepsin B using Z-Leu-Arg-AMC as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by fluorescence spectrophotometric analysis
Measurement: IC50 = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 690.6, ALogP 4.01, HBA 6, HBD 4, PSA 138.62, QED 0.1
Compound (SMILES): CC1(C)C(/C=C/c2ccc(O)c(C(=O)O)c2)=[N+](CCC(=O)O)c2ccc3ccccc3c21.[Br-]
InChIKey: GGQNPASTZPQPAK-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07523
Assay: Binding affinity to rat LCHAO by Amplex Red reagent based fluorescence analysis
Measurement: Kd = 3200 nM (pChEMBL 5.5)
Descriptors: MW 430.48, ALogP 4.81, HBA 3, HBD 3, PSA 97.84, QED 0.49
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCC4CCC(c5nc6c(C(N)=O)cccc6[nH]5)CC4)cc3Cl)nc2n1C1CCCC1
InChIKey: DALPKOQVYNSXBL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 = 152.2 nM (pChEMBL 6.820000171661377)
Descriptors: MW 682.23, ALogP 6.32, HBA 8, HBD 4, PSA 163.92, QED 0.14
Compound (SMILES): CC(=O)c1cccc(CN2CCC(c3cc(-c4ccnc5[nH]ccc45)[nH]n3)CC2)c1
InChIKey: HPGPPQUSSUKCAA-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 399.5, ALogP 4.54, HBA 4, HBD 2, PSA 77.67, QED 0.48
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(Cl)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: HOCXLXSTVIIQAW-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 503.91, ALogP 4.01, HBA 6, HBD 2, PSA 108.99, QED 0.39
Compound (SMILES): CCC1CN2CCNCc3ccc(C(=O)NCCF)c1c32
InChIKey: DYQUMJMWSSVIHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 291.37, ALogP 1.8, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): [2H]C([2H])([2H])N(Cc1ccc(-c2ccc(OC(F)(F)F)cc2)cc1)[C@H](C)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
InChIKey: OXEBKMLWDYDWJP-UIRHIDMSSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate measured after 10 mins by LC/MS/MS analysis
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 532.51, ALogP 5.53, HBA 6, HBD 1, PSA 63.41, QED 0.29
Compound (SMILES): COc1ccc(/C=C2\SC(=S)N(NC(=O)c3sc4ccccc4c3Cl)C2=O)cc1OC
InChIKey: IEHAYMPXZOGZKG-YBEGLDIGSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX-2 (unknown origin)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 491.02, ALogP 5.12, HBA 7, HBD 1, PSA 67.87, QED 0.4
Compound (SMILES): CCCNNC(=O)c1ccc(NC(=O)c2cnc(-c3ccccc3C)s2)cc1
InChIKey: SHWPZMQDQWZRPX-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of HDAC3 (unknown origin)
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 394.5, ALogP 4.02, HBA 5, HBD 3, PSA 83.12, QED 0.42
Compound (SMILES): O=S(=O)(NC[C@@H]1CCCN1)c1ccc(Cl)cc1
InChIKey: RCVUMXNWFGSQDD-JTQLQIEISA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at TAAR1 (unknown origin) transfected in HEK293 cells co-transfected with Galphaq-Nluc, Gbeta1/3 and Ggamma1/2/9-mVenus assessed as Galphaq-Gbeta/gamma dissociation by BRET assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.77, ALogP 1.37, HBA 3, HBD 2, PSA 58.2, QED 0.87
Compound (SMILES): CN(C)S(=O)(=O)c1c(Cl)ccc(Nc2nc3nonc3nc2Nc2cccc(C(F)(F)F)c2)c1O
InChIKey: GARWFHXZOHVGIU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at CCR2 in human U87.CD4.CCR2 cells assessed as inhibition of CCL2-induced intracellular calcium flux preincubated with compound for 1 mins and measured after 10 mins by FLIPR calcium-6 assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 529.89, ALogP 4.13, HBA 10, HBD 3, PSA 146.37, QED 0.31
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(I)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: SQGDNCAQWGGFBZ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 595.36, ALogP 3.96, HBA 6, HBD 2, PSA 108.99, QED 0.25
Compound (SMILES): CCC(CNC(=O)c1sc2cc(OC)c(OC)cc2c1F)C(=O)O
InChIKey: HMERRXJQIYMVQL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 355.39, ALogP 2.9, HBA 5, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): CC(=O)c1[nH]c2ccc(F)cc2c1-c1cn(CC2CCN(CCNS(=O)(=O)c3ccc(-c4c(O)cccc4F)c(C#N)c3)CC2)nn1
InChIKey: WOUIXQGYRXZJAD-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Binding affinity to full length human recombinant CK2alpha assessed as dissociation constant
Measurement: Kd > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 659.72, ALogP 4.84, HBA 9, HBD 3, PSA 157, QED 0.18
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)c1nc(-c2ccccc2F)cs1
InChIKey: RXXXZDRWJMFMTH-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 367.23, ALogP 5.51, HBA 3, HBD 1, PSA 41.99, QED 0.66
Compound (SMILES): CC(C)(O)c1cc(C(C)(C)O)c2nc(Nc3ccc4c(c3)C(C)(C)OC4=O)ncc2c1
InChIKey: LDFLQOYUXXPFSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 421.5, ALogP 4.23, HBA 7, HBD 3, PSA 104.57, QED 0.54
Compound (SMILES): COc1cccc(OCCCN)c1-n1cnc(Nc2cnc(C#N)cn2)c1
InChIKey: NWOIJHCGFIYVAH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.4, ALogP 2.01, HBA 9, HBD 2, PSA 123.9, QED 0.58
Compound (SMILES): O=C(CC1CC1)N1CCC(c2cc(-c3ccnc4[nH]ccc34)[nH]n2)CC1
InChIKey: WEJYWTCLBIBGRC-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) incubated for 40 mins in presence of ATP by ADP-glo assay
Measurement: IC50 = 787 nM (pChEMBL 6.099999904632568)
Descriptors: MW 349.44, ALogP 3.46, HBA 3, HBD 2, PSA 77.67, QED 0.76
Compound (SMILES): O=S(=O)(N[C@H]1CCCOc2c1nn(-c1ccccc1Cl)c2-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIKey: VSSQVUBXWXIWJG-NRFANRHFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP-55940 from human CB1R stably transfected in HEK293 cell membrane by beta-counter analysis
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 548.88, ALogP 6.69, HBA 5, HBD 1, PSA 73.22, QED 0.3
Compound (SMILES): COc1ccc(-c2cc(C(=O)O)ccc2F)cc1C(=O)N[C@H]1[C@@H](C(=O)Nc2ccc(F)c(C(F)(F)F)c2)[C@H]2CC[C@@H]1/C2=C\C1CC1
InChIKey: CLXNFLTTYNRVOB-UWWGRGCZSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at human RXFP1 stably expressed in HEK293 cells assessed as intracellular cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 640.61, ALogP 7.09, HBA 4, HBD 3, PSA 104.73, QED 0.18
Compound (SMILES): O=C(NCC(F)F)c1ccc2c3c1C(CC(F)(F)F)CN3CCNC2
InChIKey: YOKKCQQJNHEAGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 363.33, ALogP 2.64, HBA 3, HBD 2, PSA 44.37, QED 0.81
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SCC(=O)Nc3ccccc3F)nc2=O)cc1Cl
InChIKey: UIEPYJQSPDAXHJ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 467.93, ALogP 3.43, HBA 6, HBD 2, PSA 108.99, QED 0.42
Compound (SMILES): Nc1cc(F)c(S(=O)(=O)N[C@H]2CNC2=O)cc1C(=O)Nc1ccc(F)c(C(F)F)c1
InChIKey: CUKGLHCXYNCJKI-ZDUSSCGKSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsome
Measurement: IC50 = 31130 nM (pChEMBL 4.510000228881836)
Descriptors: MW 446.38, ALogP 1.51, HBA 5, HBD 4, PSA 130.39, QED 0.3
Compound (SMILES): O=C(Nc1cc(Cl)cc(Cl)c1)c1nc(-c2ccccc2Cl)cs1
InChIKey: OVFRGLVVLNXMFF-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 203.5 nM (pChEMBL 6.690000057220459)
Descriptors: MW 383.69, ALogP 6.02, HBA 3, HBD 1, PSA 41.99, QED 0.6
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)NCc2ccc(-n3cccn3)cc2)cc1
InChIKey: KQUKHINHCUELQL-UHFFFAOYSA-N
Target: Aquaporin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92482
Assay: Inhibition of human AQP3 expressed in CHO cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 364.4, ALogP 3.37, HBA 5, HBD 2, PSA 85.25, QED 0.66
Compound (SMILES): CCc1c(N2CCCC2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@@+](C)[O-]
InChIKey: JJGUELHYJFCDMI-IZNSARCZSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 590.15, ALogP 2.09, HBA 8, HBD 2, PSA 144.94, QED 0.28
Compound (SMILES): S=C(NCCCCNc1c2c(nc3ccccc13)CCCC2)NCCc1c[nH]c2ccccc12
InChIKey: KIIZLMFGYAXDCL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.67, ALogP 5.49, HBA 3, HBD 4, PSA 64.77, QED 0.19
Compound (SMILES): COc1cc2nc(C)nc(Oc3ccc(/C=N/Nc4ccccc4)cc3)c2cc1OC
InChIKey: GYJPCEDNEKOEBM-MFKUBSTISA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human EGFR L858R mutant (668 to 1210) extracted form Sf9 insect cells
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 414.46, ALogP 5.19, HBA 7, HBD 1, PSA 77.86, QED 0.33
Compound (SMILES): C/C(=N\Nc1nc2ccccc2n1C1CN(C2CCN(c3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)CC2)C1)c1ccccn1
InChIKey: AXNQNPVSVCEGTP-LALXJTNGSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4(unknown origin) using testosterone as substrate
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 645.72, ALogP 3.19, HBA 11, HBD 2, PSA 145.13, QED 0.18
Compound (SMILES): CN(C)CC[C@@H]1CCCN1c1cccc(S(=O)(=O)N[C@@H](CNC(=O)c2ccc(Cl)s2)C(=O)OCC[S@+](C)[O-])c1.Cl
InChIKey: FRFXJTZBTDFYRU-SDGZBDNBSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 619.23, ALogP 2.32, HBA 9, HBD 2, PSA 131.11, QED 0.24
Compound (SMILES): C[C@H](Nc1ncnc2[nH]ccc12)C(C)(C)C
InChIKey: GWLPCPRVXZDOQA-QMMMGPOBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 218.3, ALogP 2.8, HBA 3, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): CONC(=O)C(C)CNC(=O)c1sc2cc(OC)c(OC)cc2c1F
InChIKey: RHYPYVSYPNTBGJ-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at human STING HAQ variant in human THP1-Blue ISG cells assessed as fold change in stimulation activity measured after 24 hrs incubation by QUANTI-Blue based microplate reader
Measurement: EC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 370.4, ALogP 2.1, HBA 6, HBD 2, PSA 85.89, QED 0.73
Compound (SMILES): O=C(CSc1nc(=O)c(S(=O)(=O)c2ccc(C(F)(F)F)cc2)c[nH]1)Nc1ccc(C(F)(F)F)cc1
InChIKey: MVYZMMSILOKZMJ-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.46, ALogP 4.37, HBA 6, HBD 2, PSA 108.99, QED 0.27
Compound (SMILES): COC(=O)CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: LCFCBHZPBBRQJV-PUECVXPYSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]-DTG from sigma 2 receptor in male Sprague-Dawley rat liver membrane assessed as inhibition constant in presence of pentazocine by liquid scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 303.4, ALogP 2.48, HBA 4, HBD 1, PSA 49.77, QED 0.87
Compound (SMILES): Nc1c2c(nc3c1C(c1cccc([N+](=O)[O-])c1)C1=C(O3)C(=O)c3ccccc3C1=O)CCCC2
InChIKey: SMXMYOKSYZVNAQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as substrate measured within 2 mins
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 453.45, ALogP 4.31, HBA 7, HBD 1, PSA 125.42, QED 0.45
Compound (SMILES): c1ccc2c(c1)CC[C@@H]2Nc1nc(Nc2ccncn2)nc2[nH]ccc12
InChIKey: ACXJHALEFRMBCO-HNNXBMFYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 343.39, ALogP 3.59, HBA 6, HBD 3, PSA 91.41, QED 0.52
Compound (SMILES): CN1CC2(C1)CN(c1ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc1)C2
InChIKey: OVVQFYLJPVJRFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 372.44, ALogP 2.03, HBA 8, HBD 1, PSA 85.9, QED 0.75
Compound (SMILES): O=C(Nc1ccc(CNC(=O)c2cc(F)ccc2N2CCCC2)cc1)OCc1cccnc1
InChIKey: ULMUOHYPKGDIMQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 448.5, ALogP 4.5, HBA 5, HBD 2, PSA 83.56, QED 0.56
Compound (SMILES): Nc1ccc(-c2csc(C(=O)Nc3cc(Cl)cc(Cl)c3)n2)cc1
InChIKey: NLTLOXFEXLOAHG-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 962.1 nM (pChEMBL 6.019999980926514)
Descriptors: MW 364.26, ALogP 4.95, HBA 4, HBD 2, PSA 68.01, QED 0.65
Compound (SMILES): N#Cc1cccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)c1
InChIKey: ICFOKAHIAZMPHC-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 371.37, ALogP 4.54, HBA 5, HBD 1, PSA 75.01, QED 0.71
Compound (SMILES): Cc1cccc(C)c1NC(=O)[C@@H]1Cc2c([nH]c3ccccc23)C2(CN(c3ccccc3)C2)N1
InChIKey: QCBCQHINZPLVLJ-DEOSSOPVSA-N
Target: Tumor necrosis factor (SINGLE PROTEIN), Homo sapiens
UniProt: P01375
Assay: Binding affinity to CM5 chip-immobilized human TNF-alpha assessed as dissociation constant by SPR analysis
Measurement: Kd = 18590 nM (pChEMBL 4.730000019073486)
Descriptors: MW 436.56, ALogP 4.65, HBA 3, HBD 3, PSA 60.16, QED 0.44
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCc4nc5c(C(N)=O)cccc5[nH]4)cc3Cl)nc2n1C1CCCC1
InChIKey: HPADHKOHNCHKED-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of full length N-terminal human recombinant CDK6 expressed in baculovirus sf9 cells in presence of ATP by ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 600.08, ALogP 4.55, HBA 8, HBD 4, PSA 163.92, QED 0.2
Compound (SMILES): CNC1CCc2nc(N[C@H](C)c3cccc(C(F)(F)F)c3C)c3cn(C4CCOCC4)c(=O)cc3c2C1
InChIKey: LNGLWSGYHVCRDM-QNSVNVJESA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Binding affinity to recombinant human His10-tagged SOS1 (564 to 1049 residues) assessed as inhibition of GST-tagged human KRAS G12C mutant (1 to 169 residues) interaction with SOS1 preincubated for 15 mins followed by KRAS addition and measured after 2 hrs by FRET assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 514.59, ALogP 5.33, HBA 6, HBD 2, PSA 68.18, QED 0.48
Compound (SMILES): O=C(Nc1cc(Br)c(F)cc1C(=O)[O-])c1ccc(-n2cnc(F)c2)nn1.[Li+]
InChIKey: RWMCCJZRSMCFSP-UHFFFAOYSA-M
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of 5-FAM-labeled diABZI tracer from N-terminal 6xHis-tagged human STING R232H mutant CTD extracted from Escherichia coli BL21(DE3) incubated for 30 mins by competitive binding based fluorescence polarization assay
Measurement: IC50 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 424.16, ALogP 2.65, HBA 6, HBD 2, PSA 110, QED 0.67
Compound (SMILES): NC(=O)c1ccc(-c2csc(C(=O)Nc3ccc(C(F)(F)F)cc3)n2)cc1
InChIKey: YPMAHVJZKLOUBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 140.7 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.37, ALogP 4.18, HBA 4, HBD 2, PSA 85.08, QED 0.7
Compound (SMILES): CN1CCC(NC(=O)c2cnc(Nc3ccc(C#Cc4cc(C(=O)NC5CC5)ccn4)cc3)nc2N[C@H]2CC[C@H](O)CC2)CC1
InChIKey: HGFPFXKOGYCUDC-YLIUREIVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 608.75, ALogP 3.45, HBA 9, HBD 5, PSA 144.4, QED 0.24
Compound (SMILES): Cc1ccc(-c2cc(-c3cccs3)n3nc(N)c(/N=N/c4ccc(O)cc4)c3n2)cc1
InChIKey: LTPKLHMGIZLZNP-CYYJNZCTSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 (unknown origin) by colorimetric assay
Measurement: IC50 = 757.51 nM (pChEMBL 6.119999885559082)
Descriptors: MW 426.51, ALogP 6.14, HBA 8, HBD 2, PSA 101.16, QED 0.34
Compound (SMILES): COc1ccc(-c2c3n(c4cc(F)cnc24)C[C@H](CO)N(C2CC2)C3=O)cn1
InChIKey: JAZMGOPUOPHRKO-CQSZACIVSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 382.4, ALogP 2.23, HBA 6, HBD 1, PSA 80.48, QED 0.75
Compound (SMILES): C[C@H](Nc1nc(Nc2ccc3ncccc3c2)nc2[nH]ccc12)C1CC1
InChIKey: QLCRPPKDXRWZPR-LBPRGKRZSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 344.42, ALogP 4.46, HBA 5, HBD 3, PSA 78.52, QED 0.5
Compound (SMILES): Cn1ccc(-c2cc(C(C)(C)O)c3nc(Nc4ccc5c(c4)C(C)(C)OC5=O)ncc3c2)n1
InChIKey: FGWDAXNCLHFGIX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 in human Jurkat T cells assessed as reduction in anti-CD3-induced SLP76 phosphorylation preincubated with compound for 1 hr followed by anti-CD3 stimulation and measured after 15 mins by ELISA analysis
Measurement: IC50 = 849 nM (pChEMBL 6.070000171661377)
Descriptors: MW 443.51, ALogP 4.41, HBA 8, HBD 2, PSA 102.16, QED 0.45
Compound (SMILES): O=C1c2c(-c3ccc(Cl)c(F)c3)c3ncccc3n2C[C@H](CO)N1C1CC1
InChIKey: KVGKJGSNVFPOQO-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D3 using [3H]cAMP as substrate incubated for 30 mins by scintillation proximity assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 385.83, ALogP 3.47, HBA 4, HBD 1, PSA 58.36, QED 0.75
Compound (SMILES): Cc1ccc(S(=O)(=O)c2c[nH]c(SC(C(=O)Nc3ccc(C(F)(F)F)cc3)c3ccccc3)nc2=O)cc1Cl
InChIKey: TXYMORLVMXJYLS-UHFFFAOYSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Antagonist activity at eYFP-tagged human CMKLR1b transfected in C9-stimulated HEK293 cells co-transfected with Galpha-delta6qi4myr assessed as inhibition of G protein activation mediated Ca2+ flux by measuring C9 pEC50 at 30 uM by Fluo-2 AM based FlexstationIII analysis (Rvb = 9.1 +/- 0.04 No_unit)
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 594.04, ALogP 6.06, HBA 6, HBD 2, PSA 108.99, QED 0.2
Compound (SMILES): CCN(c1nc(Nc2cc(C)[nH]n2)c(C2CC2)c(-c2cnn(C)c2)n1)c1ccc(S(C)(=O)=O)cc1F
InChIKey: KSCKNXBMQPNORZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00444
Assay: Inhibition of PLK4 in human RPE1-hTERT Cas9 Dp53 DPAC cells assessed as centriole depletion incubated for 6 days by DAPI staining based immunofluorescence analysis
Measurement: EC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 510.6, ALogP 4.23, HBA 9, HBD 2, PSA 121.69, QED 0.36
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(/C=N/Nc2nc(-c3ccccc3)cs2)cc1
InChIKey: MLYHEISMWHHJNH-JWEJLUPDSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: Inhibition of human lysosomal alpha-glucosidase preincubated for 10 mins followed by p-nitrophenyl-alpha-D glucopyranoside addition and measured after 30 mins by absorbance based analysis
Measurement: IC50 = 55210 nM (pChEMBL 4.260000228881836)
Descriptors: MW 422.56, ALogP 4.74, HBA 7, HBD 2, PSA 66.38, QED 0.27
Compound (SMILES): CC(C)(C)NCC(O)c1cc(Cl)c(/N=N/c2ccccc2)c(C#N)c1
InChIKey: ZFKNBBCZWLFZAR-WCWDXBQESA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]dihydroalprenolol from human beta-2 adrenergic receptor expressed in HEK293T cells incubated for 1 hr after pre-illumination of compound at 360 +/- 20 nm to reach cis-isomer by Microbeta Wallac Trilux scintillation counter analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 356.86, ALogP 5.05, HBA 5, HBD 2, PSA 80.77, QED 0.74
Compound (SMILES): NC(=O)c1ccc(-c2csc(C(=O)Nc3ccc(OC(F)F)cc3)n2)cc1
InChIKey: ARWXXFBEHNYANS-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 106.4 nM (pChEMBL 6.96999979019165)
Descriptors: MW 389.38, ALogP 3.76, HBA 5, HBD 2, PSA 94.31, QED 0.67
Compound (SMILES): Cc1sc(C(=O)Nc2ccc(C(F)(F)F)cc2)nc1-c1cccc(F)c1
InChIKey: OVAMSESOBUZNBX-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 167.6 nM (pChEMBL 6.78000020980835)
Descriptors: MW 380.37, ALogP 5.53, HBA 3, HBD 1, PSA 41.99, QED 0.61
Compound (SMILES): CCc1c(N2CC[C@H](N(C)C)C2=O)cccc1S(=O)(=O)N[C@@H](CNC(=O)c1ccc(Cl)s1)C(=O)OCC[S@+](C)[O-]
InChIKey: JIQRNDHLAYBGQI-MULIXUIOSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor Xa in Tris buffer using Boc-Ile-Glu-GlyArg-AMC as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 633.21, ALogP 1.63, HBA 9, HBD 2, PSA 148.18, QED 0.25
Compound (SMILES): CCOCCNC(=O)c1ccc2c3c1CCCN3CCNC2
InChIKey: GFVPTEUVMUCHLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 303.41, ALogP 1.31, HBA 4, HBD 2, PSA 53.6, QED 0.81
Compound (SMILES): COCCn1cc(Nc2nc(N[C@@H](C)C3CC3)c3cc[nH]c3n2)c(Cl)n1
InChIKey: IISXKIXOVVVGTI-JTQLQIEISA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.86, ALogP 3.41, HBA 7, HBD 3, PSA 92.68, QED 0.56
Compound (SMILES): CNC(=O)C(C)n1cc(Nc2nc(N[C@H]3CCc4ccccc43)c3cc[nH]c3n2)cn1
InChIKey: OMLUQIFWMNNNQG-UWBLVGDVSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 G2019S mutant (unknown origin) purified from baculovirus infected Sf9 cells assessed as autophosphorylation using RLGAWRFYTLRRARQGNTKQ peptide substrate incubated for 30 mins by liquid scintillation count analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 416.49, ALogP 3.3, HBA 7, HBD 4, PSA 112.55, QED 0.38
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncnn4c2/C=C/C(N)=O)CCCC3)n1
InChIKey: JZUMRDUWYPZBEX-MDZDMXLPSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha (unknown origin) measured after 40 mins in presence of [gamma-33P]ATP by microbeta liquid scintillation counting analysis
Measurement: IC50 = 1584 nM (pChEMBL 5.800000190734863)
Descriptors: MW 399.46, ALogP 2.8, HBA 7, HBD 1, PSA 103.99, QED 0.53
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)c1nc(-c2ccc(Cl)cc2)cs1
InChIKey: AOACGRLXESJSPE-UHFFFAOYSA-N
Target: Cytochrome P450 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P04798
Assay: Inhibition of human recombinant CYP1A1 using 7-ethoxyresorufin as substrate incubated under dark condition for 15 mins in presence of NADPH by EROD fluorescence assay
Measurement: IC50 = 69.2 nM (pChEMBL 7.159999847412109)
Descriptors: MW 382.79, ALogP 5.73, HBA 3, HBD 1, PSA 41.99, QED 0.63
Compound (SMILES): Cc1c(C(=O)N/N=C/c2cccc3ccccc23)nnn1-c1ccc(S(N)(=O)=O)cc1
InChIKey: MNHGQVKQONVEAW-YDZHTSKRSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant CA2 assessed as catalysis of CO2 hydration by photophysics stopped flow assay
Measurement: Ki = 175.3 nM (pChEMBL 6.760000228881836)
Descriptors: MW 434.48, ALogP 2.14, HBA 7, HBD 2, PSA 132.33, QED 0.37
Compound (SMILES): CC1CN2CCNCc3ccc(C(=O)NCC(F)F)c1c32
InChIKey: KGOOOHQKLRUVSF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]-DOI from 5-HT2C receptor (unknown origin) expressed in HEK293 cell membrane assessed as inhibition constant incubated for 1 hr by scintillation counter analysis
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 295.33, ALogP 1.71, HBA 3, HBD 2, PSA 44.37, QED 0.89
Compound (SMILES): CCCN1CC(Oc2ccc(-n3cnc(Nc4cnc(C#N)cn4)c3)cc2)C1
InChIKey: SHVFBFMNFYIRFM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of N-terminal GST-fused human full length CHK2 (1 to 543 residues) expressed in baculovirus-infected Sf21 cells using STK1 S1 as substrate preincubated for 30 mins in presence of ATP followed by MgCl2 addition and measured after 60 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.44, ALogP 2.75, HBA 8, HBD 1, PSA 91.89, QED 0.68