lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1[C@H](Cn1c(=O)n(C2CN(C(=O)c3ccccc3)C2)c(=O)c2c(C)c(-c3ncco3)sc21)OC1CCOCC1
InChIKey: CKOGCEXQBQFKTK-MHZLTWQESA-N
Target: Acetyl-CoA carboxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13085
Assay: Inhibition of recombinant human ACC1 using acetyl-Co A as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 5.36 nM (pChEMBL 8.270000457763672)
Descriptors: MW 642.73, ALogP 4.83, HBA 11, HBD 0, PSA 118.03, QED 0.22
Compound (SMILES): CC(C)OC(=O)[C@H](O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O)[C@@H](O[C@@H]1O[C@H](CO)[C@@]2(O)CC[C@@H](c3nnn[nH]3)O[C@@H]2[C@H]1OC(=O)c1ccccc1)C(=O)OC(C)C
InChIKey: WDLAYZJWBUCTBU-VBQGJZLZSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Binding affinity to recombinant human P-selectin assessed as dissociation constant by surface plasmon resonance (SPR) analysis
Measurement: Kd = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 754.74, ALogP -1.41, HBA 19, HBD 6, PSA 280.66, QED 0.1
Compound (SMILES): CN(C)c1ccc(C(=O)N(CC(=O)NCc2ccccc2)Cc2ccc(C(=O)NNc3ccccc3)cc2)cc1
InChIKey: XTHBEIHRROLCCC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged full length recombinant human HDAC6 (1 to 1215 end residues) expressed in sf9 cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate preincubated with compound for 60 mins followed by substrate addition and measured after 90 mins by fluorescence based microplate reader analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 535.65, ALogP 4.47, HBA 5, HBD 3, PSA 93.78, QED 0.25
Compound (SMILES): Cn1ccnc1NCc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1
InChIKey: UNASUHTXPAAPPG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 using DiFMUP as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 355.35, ALogP 0.06, HBA 7, HBD 3, PSA 116.56, QED 0.71
Compound (SMILES): CN(C)CCOc1ccc(Nc2nc(Nc3ccccc3)ncc2Br)c(C(N)=O)c1
InChIKey: SWXULGYNLKQJEV-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: Inhibition of N-terminal GST-tagged human recombinant full length JNK1 expressed in baculovirus-infected Sf9 cells using p38 substrate and ATP as substrate incubated for 5 hrs by ADP-Glo Kinase assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 471.36, ALogP 3.77, HBA 7, HBD 3, PSA 105.4, QED 0.44
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(Oc4cccc(COc5ccc6cnn(CC(F)F)c6c5F)n4)CC3)n(C[C@@H]3CCO3)c2n1
InChIKey: NKURGXDBNYNXGR-QFIPXVFZSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at N-terminal hemagglutinin-tagged human GLP-1R expressed in CHO cells co-transfected with pcDNA3.0 assessed as increase in intracellular cAMP accumulation incubated for 30 mins by microplate reader analysis
Measurement: EC50 = 0.085 nM (pChEMBL 10.069999694824219)
Descriptors: MW 651.65, ALogP 4.69, HBA 11, HBD 1, PSA 129.65, QED 0.2
Compound (SMILES): C[C@@H]1CCCC[C@]1(C)Nc1c(Nc2ccnc(C(=O)N(C)C)c2O)c(=O)c1=O
InChIKey: VVDOBAZDCALNDT-GIPWTMENSA-N
Target: C-C chemokine receptor type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P51684
Assay: Antagonist activity at CCR6 in CCL20-stimulated human CD4+ Th17 T cells assessed as inhibition of calcium influx preincubated for 20 mins followed by CCL20 addition by FLIPR assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 386.45, ALogP 2.21, HBA 7, HBD 3, PSA 111.63, QED 0.68
Compound (SMILES): CN[C@@H]1CCN(c2ccc(N3CCC(NC(=O)Nc4ccc(Cl)cc4)C3=O)c(F)c2F)C1
InChIKey: YIRKPQCQGXTDLU-AAFJCEBUSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 receptor expressed in CHO cells assessed as forskolin/IBMX-induced intracellular cAMP level incubated for 30 mins by HTRF HiRange cAMP assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 463.92, ALogP 3.34, HBA 4, HBD 3, PSA 76.71, QED 0.64
Compound (SMILES): Cc1n[nH]c(C)c1-c1cc(Cl)c(Nc2ccsc2C(=O)O)c(C(F)(F)F)c1
InChIKey: VNNBRHDIZNVUNY-UHFFFAOYSA-N
Target: Alpha-ketoglutarate-dependent dioxygenase FTO (SINGLE PROTEIN), Homo sapiens
UniProt: Q9C0B1
Assay: Inhibition of N-terminal truncated FTO demethylation (unknown origin) using 5'-ATTGCCATTCTCGATAGG(dm6A)TCCGGTCAAACCTAGACGAA-3' ssDNA template incubated for 2 hrs by PAGE-based assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 415.82, ALogP 5.87, HBA 4, HBD 3, PSA 78.01, QED 0.5
Compound (SMILES): CC[C@@H](C)[C@@H](Cn1cc[n+](Cc2ccccc2)c1)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Br-]
InChIKey: XDPFXFXZNAZLOR-ZSYABCMZSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 482.9 nM (pChEMBL 6.320000171661377)
Descriptors: MW 513.51, ALogP 6.1, HBA 2, HBD 2, PSA 49.94, QED 0.28
Compound (SMILES): Cc1c(-c2ccc(Cl)cc2)ccc2nc(-c3cccc(CNCCO)c3)[nH]c12
InChIKey: KLZKVQJVBSRJQK-UHFFFAOYSA-N
Target: V-type immunoglobulin domain-containing suppressor of T-cell activation (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7M9
Assay: Inhibition of human VISTA assessed as dissociation constant by Surface plasmon resonance (SPR) analysis
Measurement: Kd = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 391.9, ALogP 4.94, HBA 3, HBD 3, PSA 60.94, QED 0.41
Compound (SMILES): COc1cc2c(NC3CCN(C(C)C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN1CCCCC1
InChIKey: SMMOSUHFGLYTGG-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 553.8, ALogP 4.32, HBA 9, HBD 1, PSA 69.23, QED 0.43
Compound (SMILES): O=C(CCc1cnc(C(=O)NCc2cccnc2)cn1)c1ccc(F)c(F)c1
InChIKey: JNMIINAGHIZOCQ-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 382.37, ALogP 2.9, HBA 5, HBD 1, PSA 84.84, QED 0.64
Compound (SMILES): CC(C)NC(=O)c1ccn2c(-c3cccc(N[C@H]4CNCC[C@@H]4F)n3)cnc2c1
InChIKey: VSJPLQLNSXPPTF-RDJZCZTQSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 396.47, ALogP 2.65, HBA 6, HBD 3, PSA 83.35, QED 0.62
Compound (SMILES): C#Cc1cccc(-c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)c1
InChIKey: OBVWUGMQOVXOMP-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 327.39, ALogP 3.05, HBA 5, HBD 1, PSA 89.73, QED 0.86
Compound (SMILES): C[C@@H]1Cc2nc(NCc3ccc(C(F)(F)F)cc3)[nH]c(=O)c2CN1Cc1cccc(OC(F)(F)F)c1
InChIKey: ARLICVDYMAWUFL-CQSZACIVSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Activation of human ClpP extracted from Escherichia coli using Ac-WLA-AMC as substrate assessed as fluorescence signal measured after 10 mins incubation
Measurement: EC50 = 269.9 nM (pChEMBL 6.570000171661377)
Descriptors: MW 512.45, ALogP 5.25, HBA 5, HBD 2, PSA 70.25, QED 0.44
Compound (SMILES): O=C(Nc1ccc2ccccc2n1)c1cc2[nH]ccc2cc1Cl
InChIKey: VWEUINSJRTWQEB-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 321.77, ALogP 4.62, HBA 2, HBD 2, PSA 57.78, QED 0.57
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)N1CC[C@@H](C(=O)N2CCC(O)(Cn3cnc4c(ccn4C)c3=O)CC2)[C@H](c2ccccc2)C1
InChIKey: YNKYFGDHFHUENC-PXJZQJOASA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 650.81, ALogP 4.47, HBA 9, HBD 1, PSA 113.56, QED 0.29
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-n4cc(CN5CCNCC5)nn4)cc3OC)nc2N1C1CCCC1
InChIKey: HCGHAERGIUOLPP-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 546.68, ALogP 2.72, HBA 11, HBD 2, PSA 116.57, QED 0.44
Compound (SMILES): Cc1sc2ncn(CC(=O)N3CC(C)(F)C3)c(=O)c2c1-c1ccc(Cl)c(F)c1
InChIKey: WYCZFZZQVIFSCZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Positive allosteric modulation of recombinant rat GluN2B receptor expressed in Xenopus oocytes assessed as glutamate/glycine-induced potentiation of current by 2EVC method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.87, ALogP 3.8, HBA 5, HBD 0, PSA 55.2, QED 0.64
Compound (SMILES): C=CS(=O)(=O)N1CCC[C@@H](Nc2nc(N)nc(Nc3ccc(Oc4ccccc4)cc3)n2)C1
InChIKey: RILLQNXMRDATGL-QGZVFWFLSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant human BMX in the presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 467.56, ALogP 3.34, HBA 9, HBD 3, PSA 135.36, QED 0.46
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCOCCOCCOCCOCCOCCOCCOCCOCCN)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: WDVWOMBYZRZFAM-OTDSDMFFSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 2879.29
Compound (SMILES): Cc1oc(-c2cccc(C(F)(F)F)c2)cc1C(=O)Nc1nc(CC(C)N(C)C)ns1
InChIKey: HPPWUFXJJOAYGB-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 438.48, ALogP 4.87, HBA 6, HBD 1, PSA 71.26, QED 0.59
Compound (SMILES): CCOc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](Cc4c[nH]cn4)N(CCc4ccc(C)cc4)C3=N)CCN3C(=N)NC[C@@H]3C)C[C@@H]2CCO)cc1
InChIKey: DGTOTLNWYIPICY-AQSWXANUSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 9410 nM (pChEMBL 5.03000020980835)
Descriptors: MW 755.03, ALogP 2.9, HBA 7, HBD 6, PSA 161.16, QED 0.1
Compound (SMILES): C[C@H](c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: UHYUYJPGCLWAHM-OAHLLOKOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 476.5, ALogP 4.56, HBA 9, HBD 2, PSA 132.95, QED 0.38
Compound (SMILES): COc1ccccc1S(=N)(=O)/C=C/c1ccccc1Cl
InChIKey: FWMNUTMSJUNYJM-ZHACJKMWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 2282 nM (pChEMBL 5.639999866485596)
Descriptors: MW 307.8, ALogP 4.43, HBA 3, HBD 1, PSA 50.15, QED 0.91
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCCCCCCC(=O)NO
InChIKey: VBYFTDKIELAZEE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 477.61, ALogP 5.19, HBA 6, HBD 3, PSA 92.71, QED 0.17
Compound (SMILES): C[C@H](NC(=O)CCCCNC(=N)N)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: RHDILWIVGXNGJJ-VJBMBRPKSA-N
Target: Transmembrane protease serine 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15393
Assay: Inhibition of recombinant TMPRSS2 (unknown origin) extracted from baculovirus infected in Sf9 cells using Boc-QAR-AMC as substrate measured after 1 hr by fluorescence based analysis
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 650.81, ALogP 1.11, HBA 8, HBD 9, PSA 241.06, QED 0.04
Compound (SMILES): N=S(=O)(/C=C/c1ccccn1)c1ccccn1
InChIKey: RTLSEXNPWLOVGC-JXMROGBWSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 6978 nM (pChEMBL 5.159999847412109)
Descriptors: MW 245.31, ALogP 2.55, HBA 4, HBD 1, PSA 66.7, QED 0.9
Compound (SMILES): CN(Cc1cc(O)c(N2CC(=O)NS2(=O)=O)c(F)c1)C1CCC(C)(C)CC1
InChIKey: VEDUZFLSMOFDDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of PTPN2 (unknown origin)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 399.49, ALogP 2.11, HBA 5, HBD 2, PSA 89.95, QED 0.81
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1CCC(F)(F)CC1)n2Cc1ccc(Cl)cc1
InChIKey: FBRUISVOPDHEMQ-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.92, ALogP 3.27, HBA 7, HBD 1, PSA 82.05, QED 0.6
Compound (SMILES): CN1CCC(Nc2nc(-c3ccc(C#N)c(F)c3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: DDRWRGKNIJPLMH-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of DNMT1 (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 461.59, ALogP 4.1, HBA 7, HBD 1, PSA 73.01, QED 0.57
Compound (SMILES): NC(=O)c1c[nH]c2ccc(NC(=O)/C=C/c3cc(F)ccc3F)cc12
InChIKey: HNQBXVLSCZMMDQ-LZCJLJQNSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using tyramine as substrate preincubated for 30 mins followed by substrate and horseradish peroxidase addition and measured after 30 mins by Amplex ultrared reagent based fluorescence microplate reader analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 341.32, ALogP 3.2, HBA 2, HBD 3, PSA 87.98, QED 0.64
Compound (SMILES): COc1cccc(-c2ccc3c(/C=C/c4cnn(CCO)c4)n[nH]c3c2)c1F
InChIKey: DKNJRRRFTPQMMW-VMPITWQZSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 378.41, ALogP 3.74, HBA 5, HBD 2, PSA 75.96, QED 0.54
Compound (SMILES): CC(C)CCN[C@@H]1CSc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2C1
InChIKey: KHJXAAZPTQMPST-JTQLQIEISA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 by mobility shift assay
Measurement: IC50 = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 403.5, ALogP 1.36, HBA 6, HBD 3, PSA 98.74, QED 0.69
Compound (SMILES): NS(=O)(=O)N1CC(CNc2cc(C(F)(F)F)nc3ccc(Br)cc23)(c2ccc(F)cc2)C1
InChIKey: MOVMJQSRRWFXKX-UHFFFAOYSA-N
Target: Mas-related G-protein coupled receptor member X2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LB1
Assay: Inhibition of human MRGPRX2 expressed in CHO-K1 cells assessed as Ca2+ release incubated for 30 mins by FLIPR calcium mobilization assay
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 533.35, ALogP 4.02, HBA 4, HBD 2, PSA 88.32, QED 0.49
Compound (SMILES): CC(=O)Cc1nsc(NC(=O)c2cc(-c3cccc(C(F)(F)F)c3)sc2C)n1
InChIKey: QTZXUZNNQZRRMT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at Androgen receptor in human LNCaP cells transfected with ARR2PB-eGFP incubated for 3 days by synergy H1 microplate reader analysis
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 425.46, ALogP 4.98, HBA 6, HBD 1, PSA 71.95, QED 0.63
Compound (SMILES): NCCCC[C@@H](C=O)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCCC2)nn1
InChIKey: DYXCFFNFJAIVJL-HSTJUUNISA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of Trypanosoma cruzi cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured every 5 secs for 10 mins by fluorimetry
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 427.55, ALogP 3.29, HBA 8, HBD 2, PSA 104.29, QED 0.42
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCN(CC)CC4)cc(F)c3OC)nc2N1C1CCCC1
InChIKey: SJILOTQXSDRDTH-JOCHJYFZSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 511.65, ALogP 4.01, HBA 8, HBD 1, PSA 77.07, QED 0.6
Compound (SMILES): COc1ccc(CC2OC(=O)c3cc(N4CCNCC4)ccc32)c(C)c1
InChIKey: XGJDVCNGBWVHSC-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Inhibition of human TREK1 channel expressed in HEK293 cells at +20 mV to -80 mV holding potential by whole-cell patch clamp assay
Measurement: IC50 = 9930 nM (pChEMBL 5)
Descriptors: MW 352.43, ALogP 2.87, HBA 5, HBD 1, PSA 50.8, QED 0.86
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2ccccn2)c1
InChIKey: QYPDWGMSPKZJII-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 380.46, ALogP 4.13, HBA 6, HBD 1, PSA 102.62, QED 0.73
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(N3CCN(C)CC3)cc2)cc1C#Cc1cnc(Nc2c(C)cccc2NC(=O)/C=C/CN(C)C)nc1
InChIKey: NCQOFWXFINNYDC-JXMROGBWSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of FGFR4 (unknown origin) by FRET assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 642.81, ALogP 5.3, HBA 8, HBD 3, PSA 105.73, QED 0.17
Compound (SMILES): Cc1cc(=O)n(C2CCCC2)c2nc(Nc3ccc(N4CCN(C(C)C)CC4)cc3)ncc12
InChIKey: ZHYFPCWVEYADJE-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of NUAK1 (unknown origin) using sakamototide peptide as substrate in presence of ATP preincubated for 60 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo kinase assay
Measurement: IC50 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 446.6, ALogP 4.49, HBA 7, HBD 1, PSA 66.29, QED 0.62
Compound (SMILES): Cn1nc(C2CCC(=O)NC2=O)c2ccc(NC3CCCN(C(=O)OC(C)(C)C)CC3)cc21
InChIKey: KPJAHYWWMNARFZ-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 455.56, ALogP 3.3, HBA 7, HBD 2, PSA 105.56, QED 0.69
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(C)noc2cc1OCCOCCOCCOCCOCCOCCOc1cc2onc(C)c2cc1NS(=O)(=O)c1cc(Br)ccc1OC
InChIKey: MFAGMBMXOWMOSH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Binding affinity to BRD4 (unknown origin) assessed as dissociation constant
Measurement: Kd = 741 nM (pChEMBL 6.130000114440918)
Descriptors: MW 1072.8
Compound (SMILES): Cn1ccnc1COc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: WBZRCAWRHJZLJZ-QHCPKHFHSA-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 MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 490.61, ALogP 2.51, HBA 8, HBD 3, PSA 104.54, QED 0.4
Compound (SMILES): CC(C)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c(=O)c1
InChIKey: YPPNFJUCWALNBU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 313.31, ALogP 3.3, HBA 5, HBD 0, PSA 86.51, QED 0.49
Compound (SMILES): O=C(NCCc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: RPYCCWLALQULGM-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.06, ALogP 5.23, HBA 4, HBD 2, PSA 91.4, QED 0.41
Compound (SMILES): COC(=O)c1cccc(-c2c(C#N)c(N)nc(N3CCCCC3)c2C#N)c1
InChIKey: QYFAVKGITLAHJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.41, ALogP 2.85, HBA 7, HBD 1, PSA 116.03, QED 0.84
Compound (SMILES): COC(=O)c1ccc(N2c3ccccc3C=Cc3ccncc32)cc1
InChIKey: OXUQAIBAMWPUQM-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of recombinant full-length human HDAC6 using Boc-Lys (acetyl)-AMC as substrate preincubated for 1 hrs followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 328.37, ALogP 4.82, HBA 4, HBD 0, PSA 42.43, QED 0.49
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccon3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: VEQQQBIAQBRXCS-QHCPKHFHSA-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 MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 477.57, ALogP 2.76, HBA 8, HBD 3, PSA 112.75, QED 0.41
Compound (SMILES): Nc1ccc2c(c1)CCN(C[C@@H](O)CNC(=O)c1ccnc(NC3CCC3)c1)C2
InChIKey: NZHSYYFRIXGLLY-FQEVSTJZSA-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 MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki > 19000 nM (pChEMBL 4.7210001945495605)
Descriptors: MW 395.51, ALogP 1.78, HBA 6, HBD 4, PSA 103.51, QED 0.53
Compound (SMILES): CC12CC(NC(=O)[C@@H](c3ccccc3)N(C(=O)Cc3cnoc3-c3ccccc3)C3CCCC3)(C1)C2
InChIKey: WCIJDSGTZUIZDE-YTJKGUGLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2 receptor expressed in HEK293 cells assessed as IP-1 accumulation incubated for 5.5 hrs by HTRF IP-one Gq detection assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 483.61, ALogP 5.46, HBA 4, HBD 1, PSA 75.44, QED 0.46
Compound (SMILES): Cc1ccc2oc(N3CC(c4cnc(Nc5cnn(C)c5)c(C(N)=O)n4)C3)nc2c1
InChIKey: ZHUOBMGVSCPMIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Mer (SINGLE PROTEIN), Homo sapiens
UniProt: Q12866
Assay: Inhibition of N-terminal GST-fused recombinant human MER (528 to 999 residues) extracted from baculovirus expression system preincubated for 30 mins followed by substrate/ATP addition measured after 60 mins by HTRF analysis
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 404.43, ALogP 2.11, HBA 9, HBD 2, PSA 127.99, QED 0.52
Compound (SMILES): CCc1ccc2c(c1)CCC(CC)N2S(=O)(=O)c1ccc(OCC2CCOCC2)c(C#N)c1
InChIKey: OLJFCYKNLPUSBU-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at N-terminal 6-His-tagged/APC-labeled human RORgammat LBD extracted from Escherichia coli assessed as inhibition of europium-labeled SRC-1 recruitment incubated for 3 hrs by TR-FRET analysis
Measurement: IC50 = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 468.62, ALogP 4.85, HBA 5, HBD 0, PSA 79.63, QED 0.58
Compound (SMILES): COc1ccc(C(O)C(F)(F)CNC(=O)c2c(Cl)ccc(-c3ccn4nc(N)nc4c3)c2F)cc1
InChIKey: GVNGLGMOHLFLJG-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human HT29-L23 cells assessed as decrease in MLKL phosphorylation preincubated for 30 mins followed by TNF-alpha/SMAC mimetic/Z-VAD addition measured after 6 hrs fluorescence based analysis
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 505.88, ALogP 3.88, HBA 7, HBD 3, PSA 114.77, QED 0.35
Compound (SMILES): CCSc1cc(OC)c(CCN)nc1OC
InChIKey: VTYSUIKDCMZYLD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in HEK293 cells incubated for 50 min by FLIPR calcium flux assay
Measurement: EC50 = 4.09 nM (pChEMBL 8.390000343322754)
Descriptors: MW 242.34, ALogP 1.71, HBA 5, HBD 1, PSA 57.37, QED 0.77
Compound (SMILES): CS(=O)(=O)N[C@@H]1C(=O)N2C(C(=O)O)=C(C[Se]c3ccccc3C(=O)Nc3ccccc3)CS[C@H]12
InChIKey: VAWUSYCDVXBVDX-DYESRHJHSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Inhibition of NDM-1 (unknown origin) using nitrocefin as substrate assessed as residual activity preincubated for 15 mins followed by substrate addition by absorbance based assay
Measurement: IC50 = 69730 nM (pChEMBL 4.159999847412109)
Descriptors: MW 566.52
Compound (SMILES): O=C(NO)c1cccc2[nH]c(C#Cc3ccc(F)cc3)cc12
InChIKey: OOQIPOHGPPOGLC-UHFFFAOYSA-N
Target: Histone deacetylase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96DB2
Assay: Inhibition of full length human recombinant HDAC11 (1 to 347 end residues) expressed in Sf9 cells using AcetylETDKmyr-AMC as substrate preincubated with enzyme for 1 hr followed by substrate addition and measured after 30 mins by fluorescence analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 294.29, ALogP 2.83, HBA 2, HBD 3, PSA 65.12, QED 0.37
Compound (SMILES): O=C(O)c1ccnc(C(=O)NS(=O)(=O)c2ccc(-c3ccccc3)cc2)c1
InChIKey: IRFANCQOVCNGEZ-UHFFFAOYSA-N
Target: RNA demethylase ALKBH5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P6C2
Assay: Inhibition of ALKBH5 (66 to 292 residues) (unknown origin) extracted from Escherichia coli BL21 (DE3) cells using m6A ssDNA as substrate measured after 6 hrs by fluorescence polarization assay
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 382.4, ALogP 2.57, HBA 5, HBD 2, PSA 113.43, QED 0.7
Compound (SMILES): CC(C)Oc1ccn2c(-c3nc(N[C@H]4CNCC[C@@H]4F)c(F)cc3F)cnc2c1
InChIKey: HCHLTTBJHNWMPS-BBRMVZONSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG by manual patch-clamp assay
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 405.42, ALogP 3.57, HBA 6, HBD 2, PSA 63.48, QED 0.68
Compound (SMILES): CN1CCC2(CC1)C(=O)N(Cc1ccc(C(=O)NO)cc1)CN2c1ccccc1
InChIKey: PRDFOWYARLTLQV-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of N-terminal GST-tagged human full length recombinant HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using Fluor-de-Lys green as substrate preincubated with compound for 60 mins followed by substrate addition and measured after 25 mins by multilabel plate reader analysis
Measurement: IC50 = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 394.48, ALogP 2.08, HBA 5, HBD 2, PSA 76.12, QED 0.61
Compound (SMILES): COc1cc(OC)cc(-c2cc3[nH]nc(/C=C/c4ccc(C(=O)N5C[C@@H](C)N[C@@H](C)C5)cc4)c3cc2C)c1
InChIKey: IWQQVVQLNRAAQB-FRHMXOFFSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human FGFR1 using KKKSPGEYVNIEFG as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by scintillation counter analysis
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 510.64, ALogP 5.55, HBA 5, HBD 2, PSA 79.48, QED 0.36
Compound (SMILES): COc1cc(-c2cccc(C(=O)NCCOCCOCC(=O)Nc3ccc4nc(C)cc(N)c4c3)c2)cc(OC)c1OC
InChIKey: QYBIACWHHIERBW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 588.66, ALogP 4.22, HBA 9, HBD 3, PSA 143.26, QED 0.18
Compound (SMILES): N.N.O=P(O)(O)OC[C@H]1CNC[C@@H]1O
InChIKey: VOGGGYCVFIPAEP-CIFXRNLBSA-N
Target: 5-hydroxymethyl-dUMP N-hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: O43598
Assay: Competitive inhibition of wild-type truncated human DNPH1 extracted from Escherichia coli BL21DE3 using hmdUMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins in presence of NADH
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 197.13, ALogP -1.32, HBA 4, HBD 4, PSA 99.02, QED 0.42
Compound (SMILES): O=C(NC[C@H](O)CN1CCc2cc(OCc3ccccn3)ccc2C1)c1ccnc(NC2CCC2)c1
InChIKey: GPMGYJFSIMDOOL-VWLOTQADSA-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 MTA by fluorescence anisotropy peptide displacement assay
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 487.6, ALogP 3.17, HBA 7, HBD 3, PSA 99.61, QED 0.4
Compound (SMILES): C=CCn1c(=O)c2cnc(Nc3ccc(N4CCN(c5nc(Br)cs5)CC4)cc3)nc2n1-c1cccc(C(C)(C)O)n1
InChIKey: OYAXOBPVWFEBLS-UHFFFAOYSA-N
Target: Wee1-like protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P30291
Assay: Inhibition of recombinant human WEE1 kinase extracted from in presence of [gamma33P]ATP by radiometric protein kinase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 648.59, ALogP 4.68, HBA 12, HBD 2, PSA 117.23, QED 0.23
Compound (SMILES): O=C(NC1CCN(C2CC2)CC1)c1ccc2cc1OCCCCCCn1cc(cn1)-c1nc(ncc1F)N2
InChIKey: QGOHETSDMMJXBK-UHFFFAOYSA-N
Target: CDK9/cyclin T1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9/cyclin T1 (unknown origin) preincubated for 10 mins followed by substrate/ATP measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.63, ALogP 4.53, HBA 8, HBD 2, PSA 97.2, QED 0.52
Compound (SMILES): C=CC(=O)N1CCN(c2c(C#N)c(=O)n(-c3c(C)ccnc3C(C)C)c3nc(-c4c(N)c(Cl)cc(Cl)c4F)c(F)cc23)CC1
InChIKey: VPMKKLHFTFXIFD-UHFFFAOYSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of His-tagged GDP-loaded KRAS G12C mutant (unknown origin) assessed as SOS1-mediated guanine nucleotide exchange preincubated with compound for 1 hrs followed by Flag-tagged SOS1 ExD and GTP addition and measured after 4 hrs by TR-FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 638.51, ALogP 5.75, HBA 8, HBD 1, PSA 121.14, QED 0.17
Compound (SMILES): CCN(CC)CCOc1cc2c(cc1OC)c(=O)n(CCN(C)C)c1c3cc4c(cc3ccc21)OCO4
InChIKey: LCFWOZMJBSTEJJ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: Inhibition of recombinant TDP1 (unknown origin) assessed as substrate cleavage using 5'-Cy5-GATCTAAAAGACTT-pY-3' DNA substrate measured after 15 mins by gel-based assay
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 505.62, ALogP 4.33, HBA 8, HBD 0, PSA 65.4, QED 0.3
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccccc3)cc12
InChIKey: VCOFKRFMSWVAQW-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 437.54, ALogP 3.96, HBA 4, HBD 4, PSA 103.45, QED 0.21
Compound (SMILES): O=C(Nc1ccccc1)c1cc2[nH]ccc2cc1Cl
InChIKey: AQOHWKPRSLBZGV-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 4 group A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P43354
Assay: Agonist activity at Gal4-fused human Nurr1 LBD transfected in HEK293T cells cotransfected with pFR-Luc and pRL-SV40 incubated for 16 hrs by firefly/renilla based Dual-Glo luciferase assay
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 270.72, ALogP 4.07, HBA 1, HBD 2, PSA 44.89, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(F)cc1)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: UWWKVFZSZXOTLK-PMACEKPBSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 3CLpro using MCA-AVLQSGFR-Lys(Dnp)-Lys-NH2 as substrate incubated for 1.5 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 384.45, ALogP 2.9, HBA 3, HBD 2, PSA 75.27, QED 0.65
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNCC(=O)NO
InChIKey: PQUHVRULSRJIIA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 93.55 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.47, ALogP 3.24, HBA 6, HBD 3, PSA 92.71, QED 0.37
Compound (SMILES): Cn1c(=O)n(CCCO)c(=O)c2c1nc(C1CCCCC1)n2Cc1ccc(Cl)cc1
InChIKey: CGIVJCMRNANGEX-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of human TRPC5 expressed in HEK293 cells assessed as reduction in englerin A stimulated Ca2+ influx by FLIPR assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 430.94, ALogP 3.03, HBA 7, HBD 1, PSA 82.05, QED 0.65
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3cc(N4CCNCC4)ccc3OCCO)nc2N1C(C)C
InChIKey: FOACMORCBNZEJT-LJQANCHMSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of human PLK1 using ATF2 as substrate incubated for 40 mins in presence of [gamma-33P]ATP/Mg acetate by scintillation counting analysis
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 469.59, ALogP 1.97, HBA 9, HBD 3, PSA 106.09, QED 0.53
Compound (SMILES): CC(C)[C@@H](Cn1c[n+](Cc2ccccc2)c2ccccc21)NC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1.[Br-]
InChIKey: MIIDFFRQYHDCPD-GNAFDRTKSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) incubated for 60 mins by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 285.2 nM (pChEMBL 6.539999961853027)
Descriptors: MW 549.54, ALogP 6.86, HBA 2, HBD 2, PSA 49.94, QED 0.19
Compound (SMILES): O=C(COc1cccnc1)Nc1ccc(S(=O)(=O)N(Cc2ccc(Cl)cc2)C2CCCC2)cc1
InChIKey: IRUIVDQBNPACKR-UHFFFAOYSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of NAMPT (unknown origin) using NAM as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by fluorescence based microtiter plate reader analysis
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 500.02, ALogP 4.89, HBA 5, HBD 1, PSA 88.6, QED 0.45
Compound (SMILES): CCOC(=O)COc1ccc(O[C@H]2CC[C@H](NC(=O)N[C@@]34C[C@@H]5C[C@@](C)(C[C@@](C)(C5)C3)C4)CC2)cc1
InChIKey: CITAOPQXSDJRAI-NWYLBGHXSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH assessed as conversion of nonfluorescent MNPC cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] PHOME epoxide into fluorescence product measured after 10 mins by plate reader analysis
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 498.66, ALogP 5.37, HBA 5, HBD 2, PSA 85.89, QED 0.47
Compound (SMILES): CC(C)(C)OC(=O)N1CCNCC1
InChIKey: CWXPZXBSDSIRCS-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin)
Measurement: IC50 = 559.76 nM (pChEMBL 6.25)
Descriptors: MW 186.25, ALogP 0.83, HBA 3, HBD 1, PSA 41.57, QED 0.61
Compound (SMILES): Cc1cc(CN2CCN(c3ccc(C(F)(F)F)cc3)C2=O)cc(C)c1OC(C)(C)C(=O)O
InChIKey: SJFIYCLXFWXYJF-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at GAL4-fused human PPAR-alpha transfected in African green monkey COS7 cells assessed transcriptional activation incubated for 16 hrs by Luciferase assay
Measurement: EC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 450.46, ALogP 5.01, HBA 3, HBD 1, PSA 70.08, QED 0.67
Compound (SMILES): Cl.Fc1ccc([C@@H]2C[C@H]2NCc2cn(-c3cccc4[nH]ncc34)nn2)cc1F
InChIKey: GICZLOJARYZCMZ-UFRBEDTPSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human recombinant LSD1 (852 residues) incubated for 1 hr by HTRF method
Measurement: IC50 = 6.63 nM (pChEMBL 8.180000305175781)
Descriptors: MW 366.38, ALogP 3.07, HBA 5, HBD 2, PSA 71.42, QED 0.57
Compound (SMILES): CC[C@@H](CCO)Nc1nc(N)nc2c3ccccc3n(Cc3cc(CN[C@@H]4COC[C@H]4O)ccc3OC)c12
InChIKey: PPGIQAXDTVJAMG-XKCSPQBFSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in HEK-Blue hTLR7 cells coexpressing SEAP reporter transgene assessed as SEAP level incubated for 18 hrs by SEAP reporter gene based Quanti-Blue assay
Measurement: EC50 = 383 nM (pChEMBL 6.420000076293945)
Descriptors: MW 520.63, ALogP 2.65, HBA 10, HBD 5, PSA 139.71, QED 0.2
Compound (SMILES): CN1CCC(Nc2nc(-c3ccc(F)nc3)nc3c2ccn3CCCN2CCCC2)CC1
InChIKey: OBLAITSPXLVBNC-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6K1
Assay: Inhibition of DNMT3A (unknown origin) preincubated for 15 mins followed by substrate and [3H-SAM] addition and measured after 60 mins by microbeta analysis
Measurement: IC50 = 3130 nM (pChEMBL 5.5)
Descriptors: MW 437.57, ALogP 3.62, HBA 7, HBD 1, PSA 62.11, QED 0.57
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)c(OC)n3)c(C#N)cnc2cc1OCCON1CCN(C)CC1
InChIKey: WPRRWRTYBCTLEH-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 3140 nM (pChEMBL 5.5)
Descriptors: MW 498.97, ALogP 3.47, HBA 10, HBD 1, PSA 105, QED 0.44
Compound (SMILES): N[C@H](CNC(=O)NCc1ccccc1)Cc1cc(I)c(Oc2ccc(O)cc2)c(I)c1
InChIKey: HAFXSFRSTWSHLW-KRWDZBQOSA-N
Target: Proliferating cell nuclear antigen (SINGLE PROTEIN), Homo sapiens
UniProt: P12004
Assay: Inhibition of N-terminal 6His-tagged recombinant PCNA (unknown origin) extracted from Escherichia coli BL21 (DE3) by fluorescence based analysis
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 643.26, ALogP 4.76, HBA 4, HBD 4, PSA 96.61, QED 0.27
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)CCc1c(C(=O)NCCCCCCC(=O)NO)nn(Cc3cccc(F)c3)c1-2
InChIKey: DKRDJFAOBHIKLH-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using Boc-Lys (Ac)-AMC as fluorogenic substrate preincubated with compound for 15 mins followed by substrate addition and measured after 1 hrs by fluorescence based multimode microplate reader analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.64, ALogP 5.29, HBA 7, HBD 3, PSA 122.28, QED 0.13
Compound (SMILES): C=CC(=O)[C@H](Cc1cccc(Cl)c1)NC(=O)[C@H](CC(C)C)NC(=O)COc1ccc(Cl)cc1Cl
InChIKey: BBVNTFLLFFODBC-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L (unknown origin) at 2 uM using Z-Phe-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by fluorescence based assay
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 525.86, ALogP 5.04, HBA 4, HBD 2, PSA 84.5, QED 0.38
Compound (SMILES): Cc1nc(C(=O)NCc2cccnc2)cnc1OCS(=O)(=O)c1cccc(Cl)c1
InChIKey: AGCORPYNBJHXJT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Negative allosteric modulation of human GluN1/GluN2A expressed in T-REx-CHO-K1 cells by fluorometric calcium mobilization assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 432.89, ALogP 2.57, HBA 7, HBD 1, PSA 111.14, QED 0.61
Compound (SMILES): CCc1cnc(N2CCC(COc3ccc(C4=CCC(C(=O)N5CCC(F)(F)C5)CC4)cc3)CC2)nc1
InChIKey: VGQVGYQRHKMLKN-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells assessed as cAMP level measured after 90 mins by HTRF based assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 510.63, ALogP 5.39, HBA 5, HBD 0, PSA 58.56, QED 0.5
Compound (SMILES): C=CC(=O)NCC(=O)N1CCCN(C(=O)C23CC4CC(CC(C4)C2)C3)CC1
InChIKey: AHUXQLOTDUMQSE-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Irreversible inhibition of recombinant human TG2 assessed as inhibition constant using Cbz-Glu(gamma-p-nitrophenyl ester)Gly as a substrate by continuous colorimetric assay
Measurement: Ki = 8070 nM (pChEMBL 5.090000152587891)
Descriptors: MW 373.5, ALogP 1.57, HBA 3, HBD 1, PSA 69.72, QED 0.76
Compound (SMILES): O=C(Nc1ccc2c(c1)Cc1ccccc1-2)C(=O)NC1CCCCC1NC(=O)[C@H](c1ccccc1)S(=O)(=O)O
InChIKey: PVQXQGSTFOMZPF-WNMGUVTHSA-N
Target: Laforin (SINGLE PROTEIN), Homo sapiens
UniProt: O95278
Assay: Inhibition of His-tagged laforin (unknown origin) extracted from Escherichia coli BL21 using pNPP as substrate assessed as substrate hydrolysis incubated for 80 mins by spectrophotometric analysis
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 547.63, ALogP 3.37, HBA 5, HBD 4, PSA 141.67, QED 0.22
Compound (SMILES): COc1cc(C(=O)O)c2[nH]c3c(C)c(C)ccc3c(=O)c2c1
InChIKey: ZXXSJUCYBABIMG-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 297.31, ALogP 3, HBA 3, HBD 2, PSA 79.39, QED 0.71
Compound (SMILES): N#Cc1c(N)nc(N2CCCCC2)c(C#N)c1-c1cccc(-c2cccs2)c1
InChIKey: VMROMAHAZAEXCG-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Negative allosteric modulation of A2A receptor (unknown origin) expressed in CHO cells assessed as inhibition of cAMP production preincubated for 6 mins by CamBio assay
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 385.5, ALogP 4.79, HBA 6, HBD 1, PSA 89.73, QED 0.7
Compound (SMILES): COc1nc(OCc2cccc(-c3ccccc3)c2C)ccc1CNc1cccc(C(=O)NO)c1
InChIKey: QMRJADLRDYAUNC-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) protein-protein interaction by HTRF assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 469.54, ALogP 5.38, HBA 6, HBD 3, PSA 92.71, QED 0.23
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCN(CCCCCCCCCC(=O)N[C@H](C(=O)N6C[C@H](O)C[C@H]6C(=O)N[C@@H](C)c6ccc(-c7scnc7C)cc6)C(C)(C)C)CC5)C4)c3n2)cc1C(=O)Oc1ccccc1
InChIKey: KNDPLYQCLBUGGT-GSUBSUOCSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) preincubated for 30 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1150.46
Compound (SMILES): O=S(=O)(O)O[C@H]1CC[C@@H](c2ccc3c(c2)CCC3)CC1
InChIKey: LCVAMSSIYONOQR-JNSHFYNHSA-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 steady state current by whole-cell voltage clamp electrophysiological analysis
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 296.39, ALogP 3.02, HBA 3, HBD 1, PSA 63.6, QED 0.87