lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1c1nc(-c2ccncn2)cc(=O)n1C
InChIKey: FJNXKPTTYRZBOD-LLVKDONJSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK-3beta using prephosphorylated-GS1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric analysis
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 364.43, ALogP -0.29, HBA 8, HBD 0, PSA 101.29, QED 0.74
Compound (SMILES): Cc1cccc(COc2cccc(/C=C/[N+](=O)[O-])c2)c1
InChIKey: RSXGQQBHXVCPNE-CMDGGOBGSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B using kynuramine as substrate by fluorescence spectrophotometry
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 269.3, ALogP 3.82, HBA 3, HBD 0, PSA 52.37, QED 0.61
Compound (SMILES): O=c1cc(OCc2cccc(Cl)c2)nc2ccc(Oc3cccnc3)cn12
InChIKey: NRJNVAHQQJOPPW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 379.8, ALogP 4.11, HBA 6, HBD 0, PSA 65.72, QED 0.52
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: HXOWIUWRSXNBNJ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 30.6 nM (pChEMBL 7.510000228881836)
Descriptors: MW 413.83, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): COc1cccc2nccc(Nc3cc(-c4cccc(Cl)c4)ncc3C)c12
InChIKey: WREBEHZHELJORV-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 375.86, ALogP 6.01, HBA 4, HBD 1, PSA 47.04, QED 0.47
Compound (SMILES): O=C(NCCC1CC1)Nc1ccc2cnccc2c1
InChIKey: QDAKMOIWMJXSJE-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O60678
Assay: Inhibition of PRMT3 (unknown origin) using C-terminally biotinylated histone H4 as substrate in presence of [3H]S-adenosylmethionine by scintillation proximity assay
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 255.32, ALogP 3.16, HBA 2, HBD 2, PSA 54.02, QED 0.88
Compound (SMILES): COCCOc1ccc(-n2cc(C(=O)O)nn2)cc1C#N
InChIKey: GHVRGBDHRNGTPC-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid production using xanthine as substrate preincubated for 10 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 26130 nM (pChEMBL 4.579999923706055)
Descriptors: MW 288.26, ALogP 0.86, HBA 7, HBD 1, PSA 110.26, QED 0.78
Compound (SMILES): CN(c1ncnc2[nH]ccc12)[C@H]1C[C@@H](NS(=O)(=O)NC2CC2)C1
InChIKey: NEDBYJPBUBZBCT-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using 5'FAM-KKSRGDYMTMQID as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 336.42, ALogP 0.51, HBA 5, HBD 3, PSA 103.01, QED 0.71
Compound (SMILES): N=C(NCc1ccccc1)NCC12CC3CC(CC(C3)C1)C2
InChIKey: LSAGPWNHHCANQQ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human THP1 cells assessed as inhibition of BzATP-induced YO-PRO-1 Iodide uptake measured every 30 secs for 1 hr by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 297.45, ALogP 3.52, HBA 1, HBD 3, PSA 47.91, QED 0.59
Compound (SMILES): C[C@H]1CCC/C=C/C(=O)c2c(O)c(Cl)c(O)c(Cl)c2CC(=O)O1
InChIKey: QEYDBBDMWLUESL-JQTRYQTASA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 in HEK293 cells co-expressing GFP and hemagglutinin assessed as reduction in p97-dependent ERAD pathway by immunoblotting analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 359.2, ALogP 3.8, HBA 5, HBD 2, PSA 83.83, QED 0.69
Compound (SMILES): c1coc(-c2nnc3sc(-c4csc5c4CCCC5)nn23)c1
InChIKey: OMVLFRHFRDOWND-UHFFFAOYSA-N
Target: dCTP pyrophosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H773
Assay: Inhibition of recombinant human N-terminal His-tagged dCTPase 1 expressed in Escherichia coli BL21(DE3)pLysS using dCTP as substrate after 1 hr by malachite green reagent based assay
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 328.42, ALogP 4.05, HBA 7, HBD 0, PSA 56.22, QED 0.56
Compound (SMILES): Cc1cc2c(N[C@H]3CCCNC3)ncc(C(N)=O)c2s1
InChIKey: JGEGBESWHBXEHZ-VIFPVBQESA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1 (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 290.39, ALogP 1.87, HBA 5, HBD 3, PSA 80.04, QED 0.81
Compound (SMILES): CC(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCc1ccc(C(=N)N)cc1)C(C)C
InChIKey: RZZBEWJCMPMMCW-OUZQGACWSA-N
Target: Proprotein convertase subtilisin/kexin type 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P29122
Assay: Inhibition of recombinant human PACE4 expressed in drosophila S2 cells using pyrGlu-Arg-Thr-Lys-Arg-7-amido-4-methylcoumarin as substrate after 60 mins by spectrofluorometry method
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 1043.33
Compound (SMILES): CS(=O)(=O)Nc1ccncc1-c1ccc(C#N)c2ccccc12
InChIKey: VUXLTHUBTUFZST-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [14C]uric acid uptake measured after 5 mins by liquid scintillation counting method
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 323.38, ALogP 3.14, HBA 4, HBD 1, PSA 82.85, QED 0.8
Compound (SMILES): COC1CN(C(=O)CC2(c3ccc(F)cc3)C3CC4CC(C3)CC2C4)C1
InChIKey: WUEWLMUHOBWRQF-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 357.47, ALogP 3.77, HBA 2, HBD 0, PSA 29.54, QED 0.82
Compound (SMILES): Cc1nn(-c2ccccn2)c2cc(-c3ccc([C@@H]4C[C@H]4C(=O)O)cc3)ccc12
InChIKey: ZOCRWTIQNIUCSG-VQTJNVASSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO-FlpIn cells after 15 mins by DMR assay
Measurement: EC50 > 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 369.42, ALogP 4.58, HBA 4, HBD 1, PSA 68.01, QED 0.57
Compound (SMILES): CC(C)Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl.NC(CO)(CO)CO
InChIKey: NTDBHCAAFJZJNO-UHFFFAOYSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human KMO expressed in HEK293 cells using L-kynurenine as substrate measured after 20 hrs by LC-MS/MS method
Measurement: IC50 = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 299.71, ALogP 2.51, HBA 5, HBD 1, PSA 81.67, QED 0.92
Compound (SMILES): Cc1ccc(-c2nnc(SCc3cc(=O)c(O)co3)n2NCc2ccccc2O)cc1
InChIKey: IHPZXVWMPDMYQO-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase diphenolase activity assessed as reduction in dopachrome formation using L-DOPA as substrate preincubated for 20 mins followed by substrate addition measured for 1 min
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 436.49, ALogP 3.65, HBA 9, HBD 3, PSA 113.41, QED 0.38
Compound (SMILES): CCCN1CCC(N(Cc2ccccc2)C(=O)Nc2cccc(C(F)(F)F)c2)CC1
InChIKey: OVFGHVHGCRRVCI-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity biotinylated human GST-tagged DCN1 assessed as inhibition of protein interaction with AlexaFluor 488-tagged and N-terminally acetylated human UBE2M (1 to 12 residues) after 1 hr by TR-FRET assay
Measurement: IC50 = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 419.49, ALogP 5.61, HBA 2, HBD 1, PSA 35.58, QED 0.66
Compound (SMILES): CNC(=O)c1nc(-c2nc(-c3cnn4ccccc34)c(C)nc2N)n(C)n1
InChIKey: NWNJWYZSDWLSRY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.39, ALogP 0.84, HBA 9, HBD 2, PSA 128.91, QED 0.55
Compound (SMILES): CCCC(C)N1CCC(N(Cc2ccccc2)C(=O)Nc2ccc3c(c2)CCC3)CC1
InChIKey: XJBUXUYJRKYIMK-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Inhibition of biotin-labeled DCN1 (unknown origin) assessed as reduction in protein interaction with Ac-UBE2M12-AlexaFluor488 after 1 hr by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 419.61, ALogP 5.86, HBA 2, HBD 1, PSA 35.58, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NC(=S)Nc1cccc([N+](=O)[O-])c1)C(=O)N[C@H](Cc1ccccc1)C(=O)Nc1cccc(C(F)(F)F)c1
InChIKey: IRWODQZCBZBXAS-MUEKUWCCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome using Suc-LLVY-AMC as substrate by fluorometric method
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 601.65, ALogP 5.68, HBA 5, HBD 4, PSA 125.4, QED 0.13
Compound (SMILES): NC(=O)c1cc(Cl)c2c(Cl)c(I)n(C3CNC3)c2n1
InChIKey: SNZAMISUNWKHPW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 4220 nM (pChEMBL 5.380000114440918)
Descriptors: MW 411.03, ALogP 2.19, HBA 4, HBD 2, PSA 72.94, QED 0.75
Compound (SMILES): N#CC1(NC(=O)[C@H](Cc2ccccc2C(F)(F)F)NC(=O)c2cnn(-c3ccc(F)cc3)n2)CC1
InChIKey: UKUBCGNIELYMIX-SFHVURJKSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain using Cbz-Phe-Arg-AMC as substrate by fluorimetric method
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 486.43, ALogP 2.94, HBA 6, HBD 2, PSA 112.7, QED 0.5
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OCCCF)cc1
InChIKey: YKUDJZCTUGETGU-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 505.42, ALogP 6.02, HBA 5, HBD 1, PSA 59.39, QED 0.38
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)NCC(=O)NCc3ccco3)[nH]c3ccc(Cl)cc23)c1
InChIKey: LOVLCCUCCUBPNK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 499.98, ALogP 3.91, HBA 5, HBD 3, PSA 121.27, QED 0.36
Compound (SMILES): CC(C)(C)CNC(=O)C[C@H](NC(=O)N1CCC(NC(=O)c2ccc(F)cc2)CC1)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCc1ccccc1Cl
InChIKey: GPUXKWJLQMNPCL-LQJZCPKCSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of human 20S proteasome pretreated for 15 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 735.3, ALogP 4.74, HBA 5, HBD 5, PSA 148.74, QED 0.16
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1c(F)cc(C)cc1F)c1nc-2c(Cl)[nH]1
InChIKey: LAPUIMHMXPXPSH-ACJLOTCBSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using S-2366 as chromogenic substrate after 60 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 545.97, ALogP 5.72, HBA 5, HBD 4, PSA 125.21, QED 0.33
Compound (SMILES): CCCCN1CCCN(CCCC)[C@@H](Cc2ccccc2)C1
InChIKey: JTYMBOGQCJHWSF-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 302.51, ALogP 4.21, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H]1CSSC(C)(C)[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: RNNMSGOWPORRCA-WZYRFBKWSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Inhibition of anti-CXCR4 PE antibody clone 12G5 binding to CXCR4 in human CCRF-CEM cells preincubated for 30 mins followed by anti-CXCR4 PE antibody clone 12G5 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1020.25
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC1(O)CC(=O)c2c(O)c(C)c(O)c(C)c2O1
InChIKey: ANLIMETYYHCABD-MURFETPASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged PTP1B (1 to 321 residues) (unknown origin) using p-NPP as substrate preincubated for 10 mins followed by substrate addition measured after 30 mins
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 458.64, ALogP 7.18, HBA 5, HBD 3, PSA 86.99, QED 0.2
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Nc2ccc(CC(=O)NO)cc2)cc1
InChIKey: UFLWPWLZXLOCFD-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 412.53, ALogP 4.66, HBA 4, HBD 3, PSA 87.66, QED 0.25
Compound (SMILES): CC(=O)c1ccc(N2CCN(C(=O)c3cc4c(C)nn(Cc5cccc(OCCCNC(=O)CCC6=[N+]7C(=Cc8c(C)cc(C)n8[B-]7(F)F)C=C6)c5)c4s3)C[C@H]2C)nc1
InChIKey: VSPQYDPJGZCYFF-GDLZYMKVSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Inverse agonist activity at GAL4-fused human ERRalpha expressed in HEK293 cells assessed as inhibition of transcriptional activity after 20 hrs by luciferase reporter gene assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 820.78
Compound (SMILES): CC1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccccc3Cl)CC2)nn1
InChIKey: CEYPNEJNCVBNLW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human muscarinic M4 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 435.98, ALogP 3.02, HBA 6, HBD 0, PSA 69.64, QED 0.73
Compound (SMILES): CN1C(=O)C2=C(C1=O)N(CC(=O)Nc1ccc(-c3ccncc3)cc1)CCC2
InChIKey: YKFLAATTWDAJIP-UHFFFAOYSA-N
Target: Protein-serine O-palmitoleoyltransferase porcupine (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H237
Assay: Inhibition of porcupine (unknown origin) expressed in HEK293 cells after day 1 post treatment by Super-top flash reporter gene assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 376.42, ALogP 2.04, HBA 5, HBD 1, PSA 82.61, QED 0.83
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cc(OCC4CC(=O)N(c5cccc(F)c5)C4)no3)nc2n(CCC)c1=O
InChIKey: JILZOBGSTGWKOD-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]-MRS-1754 from human adenosine receptor A2b expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 510.53, ALogP 2.93, HBA 9, HBD 1, PSA 128.25, QED 0.37
Compound (SMILES): COCCN1CCN(c2ccc(C(=O)Nc3n[nH]c4cc(-c5c(F)ccc(OC)c5F)ccc34)cc2)CC1
InChIKey: KDESKKDZZGVVFB-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of recombinant FGFR1 (unknown origin) using poly (Glu,Tyr)4:1 as substrate after 60 mins by ELISA based spectrophotometric analysis
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 521.57, ALogP 4.54, HBA 6, HBD 2, PSA 82.72, QED 0.35
Compound (SMILES): COc1ccc(C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)Nc2ccc(C(=O)Nc3cc(-c4cccs4)ccc3N)cc2)cc1
InChIKey: ZONBMEAFHPAAOO-YTTGMZPUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys (acetyl)-AMC as substrate incubated for 10 mins followed by substrate addition measured after 30 mins by fluorescence assay
Measurement: IC50 = 36.5 nM (pChEMBL 7.440000057220459)
Descriptors: MW 629.74, ALogP 6.72, HBA 6, HBD 5, PSA 138.34, QED 0.11
Compound (SMILES): N=C(N)c1ccc(C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCc3nn(CC(=O)O)cc3C2)cc1
InChIKey: ZQZLGBZLYCAJEL-NRFANRHFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of [3H]UR-3189 from integrin alpha2b beta3 receptor in resting human platelet
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 519.52, ALogP 1.09, HBA 8, HBD 4, PSA 197.54, QED 0.14
Compound (SMILES): CC1=NN(c2cccc(C(=O)O)c2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)NCC3CCOCC3)c2)o1
InChIKey: BZMSNXCSKWDVCM-HAHDFKILSA-N
Target: DNA repair protein complementing XP-A cells (SINGLE PROTEIN), Homo sapiens
UniProt: P23025
Assay: Inhibition of full length human XPA expressed in Sf9 cells assessed as reduction in interaction of XPA with 32P-labeled cisplatin-modified dsDNA by EMSA
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 548, ALogP 5.26, HBA 6, HBD 2, PSA 121.44, QED 0.39
Compound (SMILES): Nc1nccc(Oc2ccc(NC(=O)C3(C(=O)NCc4ccc(F)cc4)CC3)cc2F)c1Cl
InChIKey: XBZLKMFIIITZBU-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of recombinant c-MET (unknown origin) using poly (Glu, Tyr) 4:1 as substrate after 45 mins by ELISA
Measurement: IC50 = 1078 nM (pChEMBL 5.96999979019165)
Descriptors: MW 472.88, ALogP 4.42, HBA 5, HBD 3, PSA 106.34, QED 0.44
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCSCCS)OC1=O
InChIKey: WEFWTSUXXXOIID-RQRZMCCBSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of full length C-terminal FLAG-tagged human HDAC2 expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 556.8, ALogP 3.08, HBA 10, HBD 3, PSA 109.75, QED 0.2
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc5cc(Cl)ccc5o4)C[C@@H]3C2)c1
InChIKey: ZPWKYAPCEXHFKK-IYBDPMFKSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 448.91, ALogP 3.58, HBA 7, HBD 0, PSA 80.29, QED 0.48
Compound (SMILES): Cc1cc(C)n(CCOC2CC(=O)Nc3c2c(C)nn3-c2ncnc3nc[nH]c23)n1
InChIKey: RJSXROKSDZHIPI-UHFFFAOYSA-N
Target: G-protein coupled receptor 39 (SINGLE PROTEIN), Homo sapiens
UniProt: O43194
Assay: Agonist activity at human GPR39 expressed in HEK293 cells co-expressing Galphaq assessed as myo-[2-3H]inositol phosphate accumulation measured after 75 mins by scintillation proximity assay
Measurement: EC50 = 2004 nM (pChEMBL 5.699999809265137)
Descriptors: MW 407.44, ALogP 1.76, HBA 9, HBD 2, PSA 128.43, QED 0.52
Compound (SMILES): CNc1nccc(N2CCC3(CCN(C[C@H](O)c4ccc5c(c4C)COC5=O)CC3)C2=O)n1
InChIKey: DFAVOQJDABJWRE-IBGZPJMESA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK channel expressed in HEK293 cells after 30 mins by FLIPR based thallium flux assay
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 451.53, ALogP 2.05, HBA 8, HBD 2, PSA 107.89, QED 0.67
Compound (SMILES): CCN(CC)CCCn1c2ccccc2c(=O)c2cc(C)cc(C)c21
InChIKey: DJTKQWPRLIGMKH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human MCF7/ADR cells assessed as potentiation of vinblastine-induced cytotoxicity by measuring vinblastine IC50 at IC10 after 7 days by SRB assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 336.48, ALogP 4.5, HBA 3, HBD 0, PSA 25.24, QED 0.62
Compound (SMILES): CCCCc1ccc(OCC(=O)Nc2cccc(C(=O)OC)c2)cc1
InChIKey: XEDGRLJBPSBATA-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of human MDH2 after 30 mins by oxaloacetate-dependent NADH oxidation assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 341.41, ALogP 3.83, HBA 4, HBD 1, PSA 64.63, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccc(C(F)(F)F)cc2)nc2sc3c(c12)CCC3
InChIKey: RQRGABXMLLGLLU-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 336.34, ALogP 4.16, HBA 3, HBD 1, PSA 45.75, QED 0.73
Compound (SMILES): O=C1CCc2cc3cc(c2N1CC1CC1)OC/C=C/CO[C@H]1C[C@@H](CO)N(C1)c1cc(n2ncc(Cl)c2n1)N3
InChIKey: CVYOHWBMGSIMET-AJLPNKGSSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 551.05, ALogP 3.72, HBA 9, HBD 2, PSA 104.46, QED 0.48
Compound (SMILES): CNc1nc(C#Cc2ccc(Cl)s2)nc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@]2(C(=O)O)C[C@H]12
InChIKey: GJXJKSOMEPGOLX-AJCWYYQCSA-N
Target: Transmembrane domain-containing protein TMIGD3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS9
Assay: Displacement of [125I]N6-(4-amino-3-iodobenzyl)adenosine-5'-N-methyluronamide from human A3AR expressed in HEK293T cells pre-incubated for 10 mins before radioligand addition and measured 90 mins after radioligand addition by micro beta scintillation counting analysis relative to control
Measurement: Ki = 684 nM (pChEMBL 6.170000076293945)
Descriptors: MW 445.89, ALogP 1.35, HBA 9, HBD 4, PSA 133.39, QED 0.44
Compound (SMILES): O=C(O)c1[nH]c2cc(Cl)ccc2c1-c1c(-c2ccc(F)cc2)ncn1Cc1ccc(Cl)cc1
InChIKey: NWNGVZPSPZEVFZ-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human N-terminal MDM2 (1 to 118 residues) expressed in Escherichia coli BL21 (DE3) after 15 mins in presence of 5-FAM-LTFEHYWAQLTS by FP assay
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 480.33, ALogP 6.89, HBA 3, HBD 2, PSA 70.91, QED 0.29
Compound (SMILES): O=Cc1cc(Cl)ccc1OCc1cn(Cc2ccc3c(c2)C(=O)c2ccccc2C3=O)nn1
InChIKey: YMDKMJRTQKYXII-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid levels using xanthine as substrate after 120 mins by spectrophotometry
Measurement: IC50 = 46500 nM (pChEMBL 4.329999923706055)
Descriptors: MW 457.87, ALogP 4.15, HBA 7, HBD 0, PSA 91.15, QED 0.36
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(Nc2ncc(-c3cc4ccccc4s3)o2)c1
InChIKey: IPHOJHHAZPKUQW-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using substrate after 30 mins in presence of [gamma-33P]ATP by liquid scintillation counting
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 414.51, ALogP 5.1, HBA 7, HBD 1, PSA 81.43, QED 0.47
Compound (SMILES): CNCc1cc(OCc2ccc3c(C)cc(N)nc3c2)cc(C#N)c1F.Cl.Cl
InChIKey: NPBJYBQOEVKYGV-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of recombinant rat nNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of calmodulin/10 uM H4B by hemoglobin capture assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 350.4, ALogP 3.43, HBA 5, HBD 2, PSA 83.96, QED 0.74
Compound (SMILES): CC(C)(C)OC(=O)C[C@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: BPIRVFVIWLUPCM-QGZVFWFLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 350.42, ALogP 3.58, HBA 4, HBD 1, PSA 67.76, QED 0.86
Compound (SMILES): Cc1ccc2ccc(CN)cc2c1C1=C(c2cn(C)c3ccccc23)C(=O)NC1=O
InChIKey: LUTDJAQBHWESAA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 395.46, ALogP 3.67, HBA 4, HBD 2, PSA 77.12, QED 0.52
Compound (SMILES): CCOc1cc(Br)c2c(c1)B(O)OC2CN.Cl
InChIKey: IUEUKJZGCINLAP-UHFFFAOYSA-N
Target: Leucine--tRNA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFV1
Assay: Inhibition of Mycobacterium tuberculosis H37Rv N-terminal 6His-tagged LeuRS expressed in Escherichia coli BL21(DE3) assessed as L-[14C]leucine incorporation in to Escherichia coli tRNA after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 285.93
Compound (SMILES): Cc1ccc2nc(-c3ccc(F)cc3)c(NCc3ccccc3)n2c1
InChIKey: GFBQMQHVBDJXCL-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 331.39, ALogP 5.06, HBA 3, HBD 1, PSA 29.33, QED 0.57
Compound (SMILES): CN(C)/C=C/C(=O)c1ccc(Nc2nc(N3CCCCC3)nc(N3CCCCC3)n2)cc1
InChIKey: ILRSWLQNSPFEMO-QGOAFFKASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 435.58, ALogP 3.85, HBA 8, HBD 1, PSA 77.49, QED 0.52
Compound (SMILES): CCOC(=O)C1=C(CN2CCOCC2)NC(c2nccs2)=NC1c1ccc(Cl)cc1Cl
InChIKey: SHWOAWQBBNWILV-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Inhibition of hepatitis B virus capsid assembly infected in human HepG2.215 cells assessed as reduction in viral DNA replication measured on day 7 by real time PCR analysis
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 481.4, ALogP 3.69, HBA 8, HBD 1, PSA 76.05, QED 0.63
Compound (SMILES): Cc1ccc2nc(-c3cc(Cl)ccn3)c(NCc3ccccc3)n2c1
InChIKey: DRGXEEMDRKCUFQ-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 348.84, ALogP 4.97, HBA 4, HBD 1, PSA 42.22, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(NCc2ccn(-c3ccncc3)c2)c1
InChIKey: WSKWXKQNHFXDOD-UHFFFAOYSA-N
Target: Beta-adrenergic receptor kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25098
Assay: Inhibition of recombinant human N-terminal GST-tagged GRK2 expressed in baculovirus expression system using ulight topo2alpha as substrate preincubated for 60 mins followed by substrate addition measured after 10 mins by Lance TR-FRET assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 382.47, ALogP 4.41, HBA 4, HBD 2, PSA 58.95, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1cccc(-c2cc(C(=O)c3ccccc3)cs2)c1
InChIKey: VNLXNZKBNFBWLX-DBBYQSBISA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human A1AR expressed in FlpIn-CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation preincubated for 10 mins followed by forskolin addition measured after 30 mins by Alphascreen assay
Measurement: EC50 = 138.04 nM (pChEMBL 6.860000133514404)
Descriptors: MW 656.77, ALogP 3.8, HBA 12, HBD 5, PSA 171.72, QED 0.09
Compound (SMILES): COc1ccc(-c2cc3c(N[C@@H]4CC[C@](C)(N)C4(C)C)c(C(N)=O)cnn3c2)cc1
InChIKey: FCONXDBORGUWRW-XXBNENTESA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK3 (unknown origin) using CSKtide as substrate after 30 mins in presence of [gamma33P]ATP by liquid scintillation counting method
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 407.52, ALogP 3.43, HBA 6, HBD 3, PSA 107.67, QED 0.6
Compound (SMILES): Cc1ccc(C(CNC(=O)c2oc3ccccc3c2C)N2CCCC2)o1
InChIKey: CDXXEWXJVUQNIS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 352.43, ALogP 4.21, HBA 4, HBD 1, PSA 58.62, QED 0.75
Compound (SMILES): CCNC(=O)Nc1cc2cccc(C)c2cn1
InChIKey: IVLZMCYASKXFFY-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 229.28, ALogP 2.68, HBA 2, HBD 2, PSA 54.02, QED 0.83
Compound (SMILES): C[C@@H](NC(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)[C@@H]2NC[C@H]3CCCN3C2=O)cc(N(C)S(C)(=O)=O)c1)c1ccccc1
InChIKey: YJYYPDUGRGWQNA-RYNIEOSLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (Ala8P to Ala326 residues) expressed in Escherichia coli BL21(DE3) using Arg-Glu(EDANS)-Glu-Val-Asn-Leu-Asp-Ala-Glu-Phe-Lys (Dabcyl)-Arg as substrate by fluorescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 647.8, ALogP 2.24, HBA 7, HBD 4, PSA 148.15, QED 0.25
Compound (SMILES): CCNC(=O)c1cc2c(N3CCOCC3c3ccccc3)ccnc2[nH]1
InChIKey: TXRIWQYJMOSHJN-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 350.42, ALogP 2.89, HBA 4, HBD 2, PSA 70.25, QED 0.76
Compound (SMILES): COc1ncc(-c2ccc3ncnc(Nc4cccc(C(=O)N5CCOCC5)c4)c3c2)cc1C#N
InChIKey: GFPIKLVHYYFYDL-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3K p110delta/p85alpha (unknown origin) using lipid substrate after 40 mins by kinase-glo luminescence assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 466.5, ALogP 3.79, HBA 8, HBD 1, PSA 113.26, QED 0.47
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(N3CCCC3)cc2)ccc1O
InChIKey: SVCVBTKPSGDTIK-GNXRPPCSSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 349.43, ALogP 4.3, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CCOC(=O)c1csc(-c2cc3ccc(N(CC)CC)cc3oc2=O)n1
InChIKey: HPSKEQPMBGKXGD-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human CYP19 using [1beta-3H]-androstenedione as substrate after 15 mins in presence of NADPH by liquid scintillation counter method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 372.45, ALogP 3.94, HBA 7, HBD 0, PSA 72.64, QED 0.48
Compound (SMILES): Fc1ccc2c(cnn2-c2cncc(C(F)(F)F)c2)c1
InChIKey: GDPQZMCZGDFFAU-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2-CLE9 expressed in Chinese hamster V79 cells using 11-deoxycorticosterone as substrate preincubated for 1 hr followed by substrate addition measured for 3 hrs by HTRF assay
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 281.21, ALogP 3.58, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): O=C(/C=C/c1cccc(C(F)(F)F)c1)c1ccc(O)cc1
InChIKey: MRLWSWBYKXKPCV-RUDMXATFSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human N-terminal His-tagged PDI expressed in Escherichia coli BL21 (DE3) pLysS assessed as reduction in enzyme-mediated bovine insulin aggregation
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 292.26, ALogP 4.31, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): CC(C)(C)c1cccc(-c2cc(Cl)ccc2[C@@H](Oc2cc(N3CCC4(CC3)CN[C@H](C(=O)O)C4)nc(N)n2)C(F)(F)F)c1
InChIKey: HTXDPQUOFYDPFX-JYFHCDHNSA-N
Target: Tryptophan 5-hydroxylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17752
Assay: Inhibition of TPH1 (unknown origin)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 618.1, ALogP 6.39, HBA 7, HBD 3, PSA 113.6, QED 0.29
Compound (SMILES): Cn1cc(-c2ccc(Nc3nn([C@H]4COCC[C@@H]4C#N)cc3C(N)=O)cc2)cn1
InChIKey: YAHGUPVIQAEPKI-KDOFPFPSSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of GST-tagged recombinant human JAK1 catalytic domain expressed in baculovirus expression system using LCB-EQEDEPEGDYFEWLW-NH2 as substrate preincubated for 30 mins followed by ATP addition measured after 120 mins by HTRF assay
Measurement: IC50 = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 391.44, ALogP 2.23, HBA 8, HBD 2, PSA 123.78, QED 0.69
Compound (SMILES): CN1C(=O)[C@H](CCCc2ccccc2)NC(=O)CN(CCCc2ccccc2)C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2cccnc2)NC(=O)[C@H](Cc2cscn2)N(C)C(=O)[C@H]1Cc1ccccc1
InChIKey: KNPILRPNJNRSHD-XWLHOAQLSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]-CXCL12 from human CXCR7 expressed in CHOK1 cell membranes after 2 hrs by scintillation counting method
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 925.17, ALogP 4.68, HBA 9, HBD 2, PSA 165.22, QED 0.16
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cccc(OC)c3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: RASMRPARPWDHRL-DEOSSOPVSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 602.72, ALogP 4.39, HBA 8, HBD 1, PSA 97.38, QED 0.43
Compound (SMILES): N#C/C(=N\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1cc(-c2ccccc2)on1
InChIKey: RUYGSYJDDNDDOC-MUFRIFMGSA-N
Target: Rap guanine nucleotide exchange factor 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EQZ6
Assay: Antagonist activity at mouse EPAC2 assessed as inhibition of EPAC2-mediated Rap1B (1 to 167 residues)-BODIPY GDP nucleotide exchange activity by 8-NBD-cAMP competition assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 452.31, ALogP 5.55, HBA 6, HBD 1, PSA 91.28, QED 0.24
Compound (SMILES): O=C(N/N=C/c1ccc(Cl)cc1Cl)c1ccc2c(c1)OCCCO2
InChIKey: LXYKPIZDEOZHIX-KEBDBYFISA-N
Target: Beta-ketoacyl-[acyl-carrier-protein] synthase III (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6R0
Assay: Inhibition of Escherichia coli FabH expressed in Escherichia coli DH10B using holo-ACP/acetyl-CoA as substrate assessed as incorporation of [3H] signal in final product preincubated with holo-ACP for 1 hr followed by acetyl-CoA addition measured after 25 mins by liquid scintillation counting method
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 365.22, ALogP 3.92, HBA 4, HBD 1, PSA 59.92, QED 0.66
Compound (SMILES): Cc1cc(-c2nc3sc4c(c3c(=O)[nH]2)CCN(Cc2ccccc2)C4)cc(C)c1O
InChIKey: VCFGSDOCXAJOMH-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/thioredoxin-tagged human recombinant BRD4 bromodomain-1 (43 to 166 residues) expressed in Escherichia coli BL21 Star (DE3) pre-incubated for 30 mins followed by biotinylated histone peptide H4 addition measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.53, ALogP 4.53, HBA 5, HBD 2, PSA 69.22, QED 0.51
Compound (SMILES): COc1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)ccn1
InChIKey: MRHCNYZKAGKUJS-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of human CB1 receptor expressed in CHO cells co-expressing Galpha16 assessed as inhibition of CP55,940-induced calcium mobilization preincubated for 15 mins followed by CP55,490 addition measured at 1 sec interval for 90 secs by calcium-5 dye based FLIPR assay
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 353.81, ALogP 5.05, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): CN(C)CCNCc1ccccc1Sc1cccc2ccccc12
InChIKey: IYMMTZMKJJWGPM-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 336.5, ALogP 4.64, HBA 3, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): Cc1nnc2sc(C(=O)NC3CN(c4ccc(F)cc4F)C3)c(N)c2c1C
InChIKey: FDCVZVUPZFMXCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 389.43, ALogP 2.79, HBA 6, HBD 2, PSA 84.14, QED 0.72
Compound (SMILES): CN(C/C=C/c1ccc(C(F)(F)F)cc1)Cc1cccc2cc[nH]c12.Cl
InChIKey: TYSDQFXMNJQYJQ-BJILWQEISA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric method-based pigment inhibition assay
Measurement: IC50 = 50.2 nM (pChEMBL 7.300000190734863)
Descriptors: MW 344.38, ALogP 5.33, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): CCCN(Cc1cccs1)C(=O)COc1ccc(C)cc1
InChIKey: FZBQIXUXXYAKKH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 303.43, ALogP 3.87, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2c(Cl)c(OC)cc(OC)c2Cl)cn1
InChIKey: JYYMOWRYLCJLSL-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR1 (308 to 731 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 511.79, ALogP 6.13, HBA 7, HBD 2, PSA 94.6, QED 0.36
Compound (SMILES): CN(C)C(=O)c1cn(S(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)c2ccccc12
InChIKey: FHSWKNWDBKVHSC-ZHACJKMWSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length human recombinant C-terminal FLAG-His-tagged HDAC1 expressed in Sf21 cells using RHKK(Ac) as substrate after 60 mins by fluorimetric method
Measurement: IC50 = 6910 nM (pChEMBL 5.159999847412109)
Descriptors: MW 413.45, ALogP 2.1, HBA 6, HBD 2, PSA 108.71, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(Br)cc2)oc2c1ccc1ccccc12
InChIKey: PGSRBEZTISAAKD-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 5 mins followed by substrate addition by UV-visible spectrophotometry
Measurement: IC50 = 8930 nM (pChEMBL 5.050000190734863)
Descriptors: MW 351.2, ALogP 5.38, HBA 2, HBD 0, PSA 30.21, QED 0.43
Compound (SMILES): CO[C@H]1C[C@@H](C)C/C(C)=C/[C@@H](CCCSCCO)C(=O)C[C@H](O)[C@@H](C)[C@@H](/C(C)=C/[C@@H]2CC[C@@H](O)[C@H](OC)C2)OC(=O)[C@@H]2CCCCN2C(=O)C(=O)[C@]2(O)O[C@H]1[C@@H](OC)C[C@H]2C
InChIKey: BKOSRJPOOBJNHI-NPSCYKEISA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Antagonist activity at human FKBP12 measured after 30 mins by fluorescein labelled SLF tracer based fluorescence polarization assay
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 882.17, ALogP 4.57, HBA 14, HBD 4, PSA 198.59, QED 0.1
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BBNQOJOJVRXODK-JTPPURIGSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1035.17
Compound (SMILES): O=C(Nc1cncnc1)c1cc(Br)ccc1OCc1ccccc1
InChIKey: NRLOBGSFUFWJEX-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of LRRK2 (unknown origin) by HTRF assay
Measurement: IC50 > 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 384.23, ALogP 4.07, HBA 4, HBD 1, PSA 64.11, QED 0.72
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/C1CN(Cc3ccccc3)C1)C2
InChIKey: ARHCCZBCYSCESN-QGMBQPNBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 349.43, ALogP 3.5, HBA 4, HBD 0, PSA 38.77, QED 0.77
Compound (SMILES): Cc1cc(Nc2nc(C(=O)N3CCC(C)(O)CC3)nc3ccc(Cl)cc23)n[nH]1
InChIKey: OCRCIMRWVHNZCE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of human PAK4 kinase domain using coumarin and fluorescein-labeled ser/thr20 peptide as substrate preincubated for 15 mins followed by ATP addition measured after 60 mins by Z'-Lyte assay
Measurement: Ki = 3890 nM (pChEMBL 5.409999847412109)
Descriptors: MW 400.87, ALogP 3.05, HBA 6, HBD 3, PSA 107.03, QED 0.62
Compound (SMILES): CN(C/C=C/c1ccc(C(F)F)cc1)Cc1ccc2c(c1)CCO2.Cl
InChIKey: OLWGHZZXRZAHAQ-SQQVDAMQSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 329.39, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): C[C@H](NC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc12)C(=O)O
InChIKey: PLOXCJNRUKJVPD-QBBOHKLWSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 3 mins followed by substrate addition measured every 15 secs for 7 mins by spectrophotometry
Measurement: IC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 383.36, ALogP 2.82, HBA 6, HBD 5, PSA 140.23, QED 0.34
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc2cccnc12)CC(NCc1ccc(Cl)cc1)CC3
InChIKey: ULLMFNJVTKCCIV-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 487.03, ALogP 5.36, HBA 6, HBD 1, PSA 59.81, QED 0.36
Compound (SMILES): COc1cc(O)c2c(c1)/C=C/C[C@H](O)[C@H](O)C(=O)/C(C)=C\C[C@H](C)OC2=O
InChIKey: YLJUEDFMXNYCLO-AZQYYXOWSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of TNFalpha-PLAP (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 1.99, HBA 7, HBD 3, PSA 113.29, QED 0.64
Compound (SMILES): O=C(NCC1CCCN(Cc2nc3ccccc3s2)C1)c1ccc2ccccc2c1
InChIKey: KTYMYKBCBUASMF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate preincubated for 300 secs followed by substrate addition measured for 1 min by Ellman's method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.56, ALogP 5.09, HBA 4, HBD 1, PSA 45.23, QED 0.49