lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-n2cncn2)c(Cl)c1)N[C@H]1COc2ccc(Br)cc2C1
InChIKey: NZYVCHODXOCYRR-CQSZACIVSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Allosteric inhibition of MALT1 in human OCI-LY3 cells assessed as reduction in BCL10 cleavage measured after 24 hrs by ELISA
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 448.71, ALogP 3.81, HBA 5, HBD 2, PSA 81.07, QED 0.64
Compound (SMILES): COc1cc(C(=O)N2C[C@H](C)OC[C@@H]2CCO)cc2nc(N[C@H](C)c3cccc(Cl)c3)oc12
InChIKey: DMTPPQGUBJBLMN-KHYOSLBOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Inhibition of purified human plasma thrombin using Boc-Asp(OBzl)-Pro-Arg-AMC substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 473.96, ALogP 4.27, HBA 7, HBD 2, PSA 97.06, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COS(=O)(=O)NC(=O)CCCCCCCCCCOc2ccc(Br)cc2)[C@@H](O)[C@H]1O
InChIKey: RXNXMFZPCYXLFZ-ZCIWVVNKSA-N
Target: Medium/long-chain-fatty-acid--CoA/3-oxocholest-4-en-26-oate--CoA ligase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ51
Assay: Inhibition of Mycobacterium tuberculosis H37Rv FACL19 Spectra expressed in Escherichia coli BL21(DE3) cells assessed as cleavage of MEsG by spectroscopic analysis
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 685.6, ALogP 2.76, HBA 13, HBD 4, PSA 201.01, QED 0.15
Compound (SMILES): O=C(O)c1ccc2cc(N3CCC(F)(COCc4c(-c5c(Cl)cccc5Cl)noc4C4CC4)CC3)ccc2c1
InChIKey: OOONYBOSLLUAQB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 569.46, ALogP 7.9, HBA 5, HBD 1, PSA 75.8, QED 0.23
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncnc3c(C(=O)Nc4c(Cl)ccc(NS(=O)(=O)c5cc(F)ccc5F)c4F)csc23)CC1
InChIKey: NALUYXQOXMHJMM-HDJSIYSDSA-N
Target: Serine/threonine-protein kinase/endoribonuclease IRE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75460
Assay: Competitive inhibition of IRE1alpha LKR domain (Q470 to L997 residues) (unknown origin) expressed in Sf9 insect cells using mini-XBP-1 stem-loop RNA as substrate and measured every 2 mins for 50 mins by FRET assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 611.07, ALogP 5.5, HBA 8, HBD 4, PSA 139.1, QED 0.22
Compound (SMILES): C[C@H](NC(=O)Cn1nnc2ccccc2c1=O)c1ccccc1
InChIKey: PGSIBSVOWOZOCM-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-TRex cells assessed as stimulation of calcium signalling incubated for 15 mins by FLIPR assay
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 308.34, ALogP 1.67, HBA 5, HBD 1, PSA 76.88, QED 0.8
Compound (SMILES): Cc1cccc(C(=O)Nc2cccc(NC(=O)Nc3cccc(C(=O)O)c3)c2)c1
InChIKey: JGFBLFMFGIUZTL-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.41, ALogP 4.59, HBA 3, HBD 4, PSA 107.53, QED 0.51
Compound (SMILES): CCCOC(=O)C1=C(C)NC(=O)NC1c1ccsc1
InChIKey: VPAWLJIMIXUYGY-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cell membranes incubated for 30 mins by scintillation counting method
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 280.35, ALogP 2.33, HBA 4, HBD 2, PSA 67.43, QED 0.83
Compound (SMILES): CC(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2C[C@H](F)CN2C(=O)[C@H](CC(=O)O)NC1=O
InChIKey: DAOSPGSFZFEPDC-PVLKQLJCSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to human KEAP1 Kelch domain (322 to 609 residues) incubated for 60 mins by TR-FRET assay
Measurement: IC50 = 1691 nM (pChEMBL 5.769999980926514)
Descriptors: MW 888.82, ALogP -7.44, HBA 14, HBD 13, PSA 428.33, QED 0.09
Compound (SMILES): COc1cc2c(cc1OC)C(=O)/C(=C/c1ccc(N3CCN(C)CC3)cc1)C2
InChIKey: WGWSIOKXWIRGGP-LDADJPATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine as substrate measured after 5 mins by Ellman's method
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 378.47, ALogP 3.28, HBA 5, HBD 0, PSA 42.01, QED 0.76
Compound (SMILES): CCC(=O)Nc1ccc(C(=O)N2CC[C@@H](Nc3ncc4cc(F)ccc4n3)C2)cc1
InChIKey: AXERCKVGIICWDT-GOSISDBHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclin K (unknown origin) assessed as incoporation of [33]Pi using RBER-IRStide as substrate and in presence of [gamma-33P]-ATP measured after 60 mins by microplate scintillation counter
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 407.45, ALogP 3.44, HBA 5, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): NC(=O)[C@@H]1CCCN1C(=O)c1ccc2nc(Nc3ccc(-c4nc(N5CCOCC5)nc(N5CCOCC5)n4)cc3)[nH]c2c1
InChIKey: CWWWLWINFJYDAB-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-Glo reagent based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 598.67, ALogP 1.92, HBA 11, HBD 3, PSA 167.72, QED 0.28
Compound (SMILES): C=CC(=O)NC1CCN(c2ccc(C(C)C(=O)Nc3cc(C4CC4)[nH]n3)cc2)CC1
InChIKey: JFTWKRKHDPWMTM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYV4
Assay: Binding affinity to DNA-tagged CDK-12 expressed in HEK293 cells (unknown origin) by qPCR analysis
Measurement: Kd < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 407.52, ALogP 3.3, HBA 4, HBD 3, PSA 90.12, QED 0.61
Compound (SMILES): O=c1c(-c2ccc(OC(F)F)cc2)c2nc(OCC(F)F)ccc2nn1-c1ccc2c(c1)CCO2
InChIKey: YKLQUJZBKBKRBU-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells using L-methionine as substrate incubated for 60 mins followed by substrate addition and measured after 60 mins by S-adenosyl methionine assay kit method
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 487.41, ALogP 4.63, HBA 7, HBD 0, PSA 75.47, QED 0.35
Compound (SMILES): O=C(C1CC1)n1ccc2nccnc21
InChIKey: IGJSFEMVNHNVSD-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human neutrophil elastase using N-methylsuccinyl-Ala-Ala-Pro-Val-7-amino-4-methylcoumarin as substrate measured for every 30 sec for 10 mins by fluorescence based assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 187.2, ALogP 1.48, HBA 4, HBD 0, PSA 47.78, QED 0.68
Compound (SMILES): O=C(NC1CC2CCC(C1)N2Cc1ccccc1Br)c1ccc2ccccc2c1
InChIKey: XSYSNNYCAGTQIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H] Spiperone from rat striatum dopamine D2 receptor measured after 30 mins by liquid scintillation counter method
Measurement: Ki = 22.8 nM (pChEMBL 7.639999866485596)
Descriptors: MW 449.39, ALogP 5.53, HBA 2, HBD 1, PSA 32.34, QED 0.57
Compound (SMILES): CCCC(=O)Nc1cncc(-c2cc3c(-c4nc5c(-c6ccsc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIKey: RLZNWZSLJFESFA-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 480.56, ALogP 5.43, HBA 7, HBD 3, PSA 125.13, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)/C(=C/c1ccc(N3CCN(C)CC3)c(O)c1)OC2=O
InChIKey: LNZQLQXXBOLTHX-ODLFYWEKSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAOB using kynuramine as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by fluorescence assay
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 396.44, ALogP 2.83, HBA 7, HBD 1, PSA 71.47, QED 0.8
Compound (SMILES): NS(=O)(=O)c1ccc(Cc2c(-c3ccc(F)c(C#CCCO)c3)nn(-c3nc(C(=O)O)cs3)c2CC2CC2)cc1F
InChIKey: UVHBNZVRUUNKPH-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 598.65, ALogP 3.9, HBA 8, HBD 3, PSA 148.4, QED 0.25
Compound (SMILES): C=CC(=O)N1CCC[C@H](C(=O)N(C)CCc2cc3c(-c4cnn5ncccc45)ccnc3[nH]2)C1
InChIKey: YUQHSQMKLJXSFR-KRWDZBQOSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/cyclinK (unknown origin) using RBER-IRStide as substrate and in presence of ATP preincubated for 30 mins followed by addition of substrate measured after 1 hr by ADP-Glo reagent assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 457.54, ALogP 2.7, HBA 6, HBD 1, PSA 99.49, QED 0.45
Compound (SMILES): O=c1cc(-c2cccc3c2Sc2ccc(OCCN4CC(F)C4)cc2C3)oc(N2CCOCC2)c1
InChIKey: AYUCOHICCDVVFH-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of recombinant full-length human FLAG-tagged ATM assessed as reduction in p53 S15 phosphorylation incubated for 30 mins by ELISA
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 494.59, ALogP 4.23, HBA 7, HBD 0, PSA 55.15, QED 0.4
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)c1cc(=O)c2c(OCc3ccccc3Br)cccc2o1)C(=O)OC
InChIKey: HNLGFSKUPGXLEF-PEBXRYMYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) in HEK293 cells assessed as maximal inhibition of mitoxantrone efflux by fluorescence based flow cytometry
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 502.36, ALogP 4.45, HBA 6, HBD 1, PSA 94.84, QED 0.46
Compound (SMILES): C[C@@H](NC(=O)c1ccc(Cl)cc1)[C@H]1CC[C@@H](c2ccnc3ccc(F)cc32)CC1
InChIKey: AOJCHFNHRLPISK-ZACQAIPSSA-N
Target: Acetylcholine receptor subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P02708
Assay: Inhibition of alpha1 nAChR (unknown origin)
Measurement: IC50 = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 410.92, ALogP 6.12, HBA 2, HBD 1, PSA 41.99, QED 0.56
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncnc3sc4c(c23)CCN(CCCN2CCOCC2)C4)ccc1N(C)C
InChIKey: HQKWRGIIGRDZHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of TNNI3K (unknown origin) using biotinylated CTnI as substrate by HTRF analysis
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 523.71, ALogP 3.93, HBA 9, HBD 2, PSA 85.86, QED 0.44
Compound (SMILES): COc1ccc(-n2cc(-c3ccc4nonc4c3)c3cc(/C=C/C(=O)O)cnc32)cc1
InChIKey: XTOCARAXJCTJOG-XNWCZRBMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 412.41, ALogP 4.34, HBA 7, HBD 1, PSA 103.27, QED 0.43
Compound (SMILES): CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(N)=O
InChIKey: FINKDHKJINNQQW-KXUCPTDWSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 183.29, ALogP 2.18, HBA 1, HBD 1, PSA 43.09, QED 0.7
Compound (SMILES): C=CC(=O)Nc1cc(Nc2cc(-n3c(SC)nnc3-c3ccc(F)cc3)ccn2)c(OC)cc1N1CCCN(C)CC1
InChIKey: HKHJHRUYPCHLAP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-tagged human EGFR cytoplasmic domain (669 to 1210 residues) expressed in baculovirus infected Sf21 cells using biotin-labeled TK substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration and further incubated for 20 mins by HTRF assay
Measurement: IC50 = 333 nM (pChEMBL 6.480000019073486)
Descriptors: MW 588.71, ALogP 5.21, HBA 10, HBD 2, PSA 100.44, QED 0.2
Compound (SMILES): CCCCNc1nc2cc(C(F)(F)F)cc(Br)c2[nH]1
InChIKey: DRRJNXOHVDCSOH-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIPK1 in human FADD-deficient Jurkat I 2.1 cells assessed as protection against TNFalpha-induced necroptosis measured after 24 hrs by MTS assay
Measurement: EC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 336.15, ALogP 4.56, HBA 2, HBD 2, PSA 40.71, QED 0.8
Compound (SMILES): Cc1cc(CN[C@H](CO)C(=O)O)c(OCc2cncc(C#N)c2)cc1NCc1cccc(-c2ccc3c(c2)OCCO3)c1C
InChIKey: LDHUMOHZHJBSBP-SSEXGKCCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 594.67, ALogP 4.73, HBA 9, HBD 4, PSA 145.96, QED 0.18
Compound (SMILES): CC(=O)c1ccccc1-c1nc2cc([N+](=O)[O-])ccc2[nH]1
InChIKey: BRFYLWSRZVOAJZ-UHFFFAOYSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Antagonist activity at human NPBWR1 assessed as inhibition of agonist-induced cAMP accumulation by cAMP assay
Measurement: IC50 > 31600 nM (pChEMBL 4.5)
Descriptors: MW 281.27, ALogP 3.34, HBA 4, HBD 1, PSA 88.89, QED 0.45
Compound (SMILES): CS[C@@H](Cn1nnc2cc(C#Cc3ccc(N4CC5(C4)C[S+]([O-])C5)cc3)ccc21)N(O)C=O
InChIKey: BFXMBTWRXNDOAU-QFIPXVFZSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 481.6, ALogP 1.94, HBA 8, HBD 1, PSA 97.55, QED 0.14
Compound (SMILES): CNC(=O)c1cn(CCCCc2ccc(NC(=O)Cc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIKey: CNZYMPNXMAXRNP-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human GLS1 using glutamine as substrate preincubated for 10 mins followed by substrate addition and measured after 20 mins by glutamate oxidase/horseradish peroxidase-coupled Amplex UltraRED reagent based fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 477.45, ALogP 2.53, HBA 8, HBD 2, PSA 123.92, QED 0.43
Compound (SMILES): Cn1cc(C#Cc2cc(-c3nn(-c4nc(C(=O)O)cs4)c(CC4CC4)c3Cc3ccc(S(N)(=O)=O)c(F)c3)ccc2F)cn1
InChIKey: KCAWHPKUCCKDOM-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of recombinant human LDHA using sodium pyruvate as substrate preincubated for 5 mins followed by diaphorase/resazurin addition and measured after 20 mins by fluorescence based assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 634.69, ALogP 4.3, HBA 9, HBD 2, PSA 145.99, QED 0.24
Compound (SMILES): O=C(c1nc2cccnc2n1-c1ccc(Cl)c(Cl)c1)N1CCC2(CCC2)C1
InChIKey: LRAMFDBWJAUQGJ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human C-terminal His-tagged N-terminal GST-tagged PDE4B2 expressed in baculovirus infected Sf9 cells by radioligand binding assay
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.3, ALogP 4.74, HBA 4, HBD 0, PSA 51.02, QED 0.62
Compound (SMILES): C#CCN(Cc1ccc(OCc2cccc(F)c2)cc1F)[C@@H](C)C(N)=O
InChIKey: DELDGKKAOIVPCF-AWEZNQCLSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 8711 nM (pChEMBL 5.059999942779541)
Descriptors: MW 358.39, ALogP 2.85, HBA 3, HBD 1, PSA 55.56, QED 0.74
Compound (SMILES): Cc1ccnc(NC(c2ccc(C(F)(F)F)cc2)c2ccc3cccnc3c2O)c1
InChIKey: NGAWFARRBBNJRI-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 26500 nM (pChEMBL 4.579999923706055)
Descriptors: MW 409.41, ALogP 5.86, HBA 4, HBD 2, PSA 58.04, QED 0.44
Compound (SMILES): O=S(=O)(NCCCNc1cc(-c2[nH]c(-c3ccccc3)nc2-c2cccc(O)c2)ccn1)c1ccccc1
InChIKey: DZBNYRBDAUIENP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 525.63, ALogP 5.29, HBA 6, HBD 4, PSA 120, QED 0.18
Compound (SMILES): Cc1cccc(N/N=C2\CC[C@]3(C)[C@H]4C[C@@H](O)[C@@H]5[C@@H]([C@@]6(C)CCCC(C)(C)O6)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)c1
InChIKey: BAGXJOLLCUZAGT-IJMUJFHTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha transcriptional activity in human Hep3B cells co-transfected with luciferase reporter plasmid containing six copies of HREs and pRL-CMV vector assessed as reduction in luciferase activity incubated for 24 hrs under hypoxic condition by HRE-dependent dual luciferase reporter gene assay
Measurement: IC50 = 56500 nM (pChEMBL 4.25)
Descriptors: MW 562.88, ALogP 9.16, HBA 4, HBD 2, PSA 53.85, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(-c2nnc(SCC(=O)Nc3ccccc3)o2)cc1
InChIKey: XYURXZSWYREBPW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 10 mins prior to testing measured for 5 to 10 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 542.5 nM (pChEMBL 6.269999980926514)
Descriptors: MW 390.45, ALogP 2.11, HBA 7, HBD 2, PSA 128.18, QED 0.62
Compound (SMILES): COc1ccccc1NC(=O)Nc1ccc(-c2c(-c3nc[nH]n3)sc(N3CCOCC3)c2C#N)cc1
InChIKey: QUYVGVYEWUVAOC-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of His-tagged human full length PI3Kalpha coexpressed with p85 alpha in baculovirus expression system using PIP2 peptide as substrate incubated for 1 hr in presence ATP by Kinase-Glo assay
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 501.57, ALogP 4.56, HBA 8, HBD 3, PSA 128.19, QED 0.35
Compound (SMILES): COc1cc(/C=C/C(=O)N2CCN(c3ccccc3)CC2)ccc1O
InChIKey: LJBPNCQSMSFJMT-CSKARUKUSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 29340 nM (pChEMBL 4.53000020980835)
Descriptors: MW 338.41, ALogP 2.76, HBA 4, HBD 1, PSA 53.01, QED 0.87
Compound (SMILES): COC(=O)C12CC1c1cc(Cl)ccc1-n1c2nnc1[C@H]1CC[C@H](Oc2ccccn2)CC1
InChIKey: QNUQHZLZJDCYLT-AIGVJILOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 450.93, ALogP 4.33, HBA 7, HBD 0, PSA 79.13, QED 0.55
Compound (SMILES): COc1nc(-c2csc(Nc3cc(C(C)(C)C)nn3CCF)n2)ccc1-n1cnc(C)c1
InChIKey: UBDQNOOULZNVLL-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Modulation of gamma secretase in human SH-SY5Y cells overexpressing wild type APP751 assessed as inhibition of amyloid beta (35 to 42 residues) formation incubated for overnight by ELISA
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 455.56, ALogP 4.91, HBA 9, HBD 1, PSA 82.68, QED 0.43
Compound (SMILES): Brc1c(Br)c(Br)c2c([nH]c3c(Br)c(Br)c(Br)c(Br)c32)c1Br
InChIKey: MIMMRUWTJKEQMM-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Agonist activity at AHR in human MDA-MB-468 cells incubated for 24 hrs by Western blot analysis
Measurement: EC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 798.38, ALogP 9.42, HBA 0, HBD 1, PSA 15.79, QED 0.17
Compound (SMILES): CCCS(=O)(=O)Nc1cc(-c2cc(-c3ccc(N4CCNCC4)cc3)cnc2N)ccc1OC
InChIKey: JMJHOMFUECZGAD-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of recombinant human RIPK2 incubated for 2 hr by ADP-Glo assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 481.62, ALogP 3.57, HBA 7, HBD 3, PSA 109.58, QED 0.45
Compound (SMILES): CC(=O)N[C@H]1[C@H](O[C@@H]([C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@@H](O)CO)[C@H](O)C(=O)[O-])O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@@H]1O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O[C@@H]2O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O[C@@H]4O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O[C@@H]6O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]7O[C@H](C(=O)[O-])[C@@H](O[C@@H]8O[C@H](COS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](O[C@@H]9OC(C(=O)[O-])=C[C@H](O[C@@H]%10O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]%10O)[C@H]9O)[C@H]8NC(C)=O)[C@H](O[C@@H]8O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]8O)[C@H]7O)[C@H]6NC(C)=O)[C@H](O[C@@H]6O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]6O)[C@H]5O)[C@H]4NC(C)=O)[C@H](O[C@@H]4O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]4O)[C@H]3O)[C@H]2NC(C)=O)[C@H](O[C@@H]2O[C@@H](C)[C@@H](OS(=O)(=O)[O-])[C@@H](OS(=O)(=O)O)[C@@H]2O)[C@H]1O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
InChIKey: TXWVQMDZMVIHLG-QXKXHTKISA-A
Target: Coagulation factor IX/VIII (PROTEIN COMPLEX), Homo sapiens
UniProt: P00451
Assay: Inhibition of human citrated plasma iXase (factor 8a-factor 9a complex) preincubated for 2 mins followed by factor 10 addition and measured after 1 min by FXa chromogenic substrate SXa-11 based assay
Measurement: IC50 = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 4712.99
Compound (SMILES): Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6ccccc6F)cncc5[nH]4)c3n2)c1
InChIKey: LYQBOMUCDOJYIX-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.43, ALogP 4.35, HBA 6, HBD 3, PSA 122.05, QED 0.39
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc2c(NC(=O)[C@@H](NC(=O)c3ccccc3)c3ccccc3)cccc12
InChIKey: GBTHOTNQOPMLCN-SANMLTNESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of USP30 (unknown origin) using Ubiquitin-Rhodamine110-Glycine as substrate incubated for 15 mins followed by substrate addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 515.64, ALogP 5.03, HBA 4, HBD 3, PSA 104.37, QED 0.32
Compound (SMILES): Cc1cc(OC2CN(CCc3ccc(Cl)c(Cl)c3)C2)n(-c2cccc(C(=O)NCCCN3CCCC3)c2)n1
InChIKey: JSIFNZAFHOMNED-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) transfected in human U2OS cells assessed as inhibition of methylation of monomethyl p53 peptide incubated for 24 hrs by immunofluorescence assay
Measurement: IC50 = 1699 nM (pChEMBL 5.769999980926514)
Descriptors: MW 556.54, ALogP 5.01, HBA 6, HBD 1, PSA 62.63, QED 0.34
Compound (SMILES): Cc1cc2cc(NS(=O)(=O)Cc3cccc(C(=O)NO)c3)ccc2n(C)c1=O
InChIKey: XJZLKGFNNBJERU-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 401.44, ALogP 1.91, HBA 6, HBD 3, PSA 117.5, QED 0.45
Compound (SMILES): CC(=O)c1nnn(-c2ccc(S(N)(=O)=O)cc2)c1C
InChIKey: QJBPFELDRXSCTJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 by colorimetric analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 280.31, ALogP 0.43, HBA 6, HBD 1, PSA 107.94, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCC(=O)NCCNP(=O)(O)OCC(COC(=O)CCCCC)OC(=O)CCCCC
InChIKey: MNEKPLYSAFCWFZ-UHFFFAOYSA-N
Target: N-acyl-phosphatidylethanolamine-hydrolyzing phospholipase D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6IQ20
Assay: Inhibition of full length human NAPE-PLD expressed in HEK293T cell lysate using PED6 as substrate preincubated for 30 mins followed by substrate addition and measured at 2 mins interval for 1 hr by tecan-plate reader analysis
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 620.81, ALogP 7.13, HBA 7, HBD 3, PSA 140.26, QED 0.04
Compound (SMILES): O=C(Nc1cccc(CNC(=O)c2sc3ccccc3c2OCc2ccccc2)c1)c1ccc(Cl)cc1
InChIKey: AHNBBWDTQKIKGI-UHFFFAOYSA-N
Target: Sentrin-specific protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0U3
Assay: Inhibition of recombinant human SNEP1 (419 to 644 residues) expressed in Escherichia coli (DE3) cells using RanGAP-SUMO2 substrate preincubated for 10 mins followed by substrate addition and measured after 25 min by Coomassie blue staining based SDS-PAGE analysis
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 527.05, ALogP 7.32, HBA 4, HBD 2, PSA 67.43, QED 0.22
Compound (SMILES): OCCCNc1nccc2c1nc(-c1ccco1)n2C1CCCC1
InChIKey: UTCZZFOWDWLUGC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human recombinant PDE4B using cAMP as substrate incubated for 20 mins measured by Kinase Glo reagent based microplate reader assay
Measurement: IC50 = 19020 nM (pChEMBL 4.71999979019165)
Descriptors: MW 326.4, ALogP 3.6, HBA 6, HBD 2, PSA 76.11, QED 0.68
Compound (SMILES): O=C(O)Cc1ccc(CNC(=O)Nc2cc(Cl)c(-c3ccccc3OC(F)(F)F)c(Cl)c2)cc1
InChIKey: ZBAVYJYWRYFFEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibitory Activity Assay: 1. Preparation of RORgamma Buffer Solution10 mL of DTT and 100 mL buffer solution were gently mixed together and ready to use.2. Preparation of Compound SolutionThe concentration of compound solution started from 7.5 mM to 0.25 mM, which was diluted by every 3 folds from 7.5 nM with 10 concentrations totally.3. Preparation of Protein Mixturea. 40 nM B-RORgamma LBD solution and 20 nM SA-APC solution were gently mixed together. The reaction mixture was incubated for 15 minutes at room temperature. Then 400 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.b. 40 nM Bioin-SRC1 solution and 10 nM SA-eu solution were gently mixed together, and the reaction mixture was incubated for 15 minutes at room temperature. Then 200 nM Biotin was added to the described above mixture. After gently mixed together, the resulting mixture was incubated for 10 minutes at room temperature.c. The described above two pre-mixes were gently mixed together with a ratio of 1:1, and the resulting mixture was incubated for 5 minutes at room temperature.
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 513.3, ALogP 6.51, HBA 3, HBD 3, PSA 87.66, QED 0.34
Compound (SMILES): Cc1nn(-c2ccnc(Nc3ccc4c(c3)c(Cl)nn4C)n2)cc1N[C@@H]1CCOC[C@@H]1N
InChIKey: KDWYTJYEYTVURX-JKSUJKDBSA-N
Target: Tyrosine-protein kinase SYK (SINGLE PROTEIN), Homo sapiens
UniProt: P43405
Assay: Inhibition of SYK (unknown origin)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 453.94, ALogP 2.78, HBA 10, HBD 3, PSA 120.73, QED 0.42
Compound (SMILES): COc1ccc(C(=O)n2nc(-c3ccccn3)nc2N)cc1
InChIKey: NHXDITCQCUWVEW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human coagulation factor Xa using Boc-Ile-Glu-Gly-Arg-AMC as fluorogenic substrate measured at 1 min interval for 1 hr by fluorometric assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 295.3, ALogP 1.62, HBA 7, HBD 1, PSA 95.92, QED 0.79
Compound (SMILES): CC(C)c1ccc(N(C(=O)Cc2c[nH]c3ccccc23)C(C(=O)NC2CCCCC2)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: OEXMVNXZWMBKJU-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Cyclophilin A (unknown origin) by surface plasmon resonance analysis
Measurement: Kd = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 552.68, ALogP 6.97, HBA 4, HBD 2, PSA 108.34, QED 0.17
Compound (SMILES): OCC[C@@H](Nc1ncnc2[nH]c(-c3ccccc3)cc12)c1ccccc1
InChIKey: VFWLWDWLLFXUHQ-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR using poly[Glu:Tyr] (4:1) as substrate in presence of [gamma33P]ATP by radiometric HotSpot assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 344.42, ALogP 4.16, HBA 4, HBD 3, PSA 73.83, QED 0.49
Compound (SMILES): C[N+]1(Cc2ccc(/N=N/c3ccc(C[N+]4(C)CCCC4)cc3)cc2)CCCC1.[I-].[I-]
InChIKey: AOVUJBIEUZCZSV-LHPVOXLHSA-L
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Displacement of [125I] alpha bungarotoxin from human neuronal alpha7 nAChR expressed in human SH-SY5Y cell membrane measured after 120 mins by Topcount scintillation counting method
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 378.56, ALogP 5.58, HBA 2, HBD 0, PSA 24.72, QED 0.46
Compound (SMILES): COc1ccc(C(=O)N2CCN(CC(=O)N3CCN(CCCc4c[nH]c5ccc(OC)cc45)CC3)CC2)cc1
InChIKey: AJHWIKOFDMBTML-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human plasma AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 533.67, ALogP 2.72, HBA 6, HBD 1, PSA 81.35, QED 0.46
Compound (SMILES): O=C(O)C[C@H](C(=O)N1CC[C@@H](CCc2ccc3c(n2)NCCC3)C1)c1cccc(-c2ccccc2)c1
InChIKey: IUYOOUVOXKZZKL-ZBLYBZFDSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of integrin alphavbeta3 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 483.61, ALogP 5.15, HBA 4, HBD 2, PSA 82.53, QED 0.46
Compound (SMILES): Cc1[nH]c(C(=O)Nc2nc3ccc(NC(=O)CNC(=O)OC(C)(C)C)cc3s2)c(Cl)c1Cl
InChIKey: GAUTWGMJXMALGW-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase using relaxed pNO1 plasmid DNA as substrate incubated for 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 498.39, ALogP 4.96, HBA 6, HBD 4, PSA 125.21, QED 0.4
Compound (SMILES): C#Cc1nc(Nc2cccc(CC(N)=O)c2)nc2[nH]cnc12
InChIKey: CJQGLUJHMXCLQY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of human recombinant full length His-tagged NEK2 expressed in baculovirus expression system assessed as inhibition of substrate phosphorylation using peptide 11 as substrate measured after 30 mins in presence of 30 uM ATP by caliper EZ reader analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 292.3, ALogP 1.11, HBA 5, HBD 3, PSA 109.58, QED 0.62
Compound (SMILES): CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2n[nH]c3ncc(-c4ccc(S(N)(=O)=O)cc4)cc23)c1F
InChIKey: PRZWACOVBDMYRF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P45985
Assay: Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamma-33P]-ATP by scintillation counter assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 535.55, ALogP 2.93, HBA 7, HBD 3, PSA 164.97, QED 0.29
Compound (SMILES): CN1CCN(c2ccc(Nc3ncc4nc(Nc5ccccc5)n([C@@H]5CCN(S(=O)(=O)C6CC6)C5)c4n3)cc2)CC1
InChIKey: RNEHWYIFHKBZAW-XMMPIXPASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M/C797S (unknown origin) using Poly (Glu, Tyr) as substrate measured after 40 mins by kinase-glo assay
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 573.73, ALogP 3.8, HBA 10, HBD 2, PSA 111.52, QED 0.33
Compound (SMILES): Cl.N=C(N)N1CCC[C@H]1c1nc(-c2ccc(Cn3cc(-c4ccc(C(F)(F)F)cc4)nn3)cc2)no1
InChIKey: AFCPZBLOMXYPNG-FYZYNONXSA-N
Target: Sphingosine kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRA0
Assay: Inhibition of recombinant human N-terminal His-tagged SphK2 (2 to 654 residues) expressed in baculovirus infected Sf21 cells using d-erythro-sphingosine as substrate incubated for 1 hr by ADP-Glo assay
Measurement: IC50 = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 482.47, ALogP 4.09, HBA 7, HBD 2, PSA 122.74, QED 0.32
Compound (SMILES): CCCCCCCCCCCCCCCCCCC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)COCC(=O)NCCCOCCOCCOCCCNC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](C)CNC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCC)NC(=O)[C@H](CCSC)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](C)CNC(=O)[C@@H](C)CNC(=O)[C@@H](NC(=O)[C@H](CCCCCNC(C)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)[C@@H](C)CC)[C@@H](C)O
InChIKey: ORMVXDMPPXSEKG-SGTFEQMDSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: Agonist activity at RXFP1 endogenously expressed in human OVCAR-5 cells assessed as increase in IBMX-induced cAMP accumulation pretreated with IBMX for 40 mins followed by compound addition and measured after 30 mins by HTRF assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 5417.58
Compound (SMILES): C[C@H](c1ccccc1)N(C(=O)c1ccccc1)[C@@H](C(N)=O)c1ccccc1
InChIKey: YFQRFEAYDFPJMW-DYESRHJHSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 transfected in HEK293T cells assessed as reduction in menthol-induced calcium influx measured after 60 mins by Fluo-4 AM dye based fluorescence analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 358.44, ALogP 4.12, HBA 2, HBD 1, PSA 63.4, QED 0.72
Compound (SMILES): COc1ccc(S(=O)(=O)NCCN2CCC(CCC(=O)c3cc(Cl)c(N)cc3OC)CC2)c(OC)c1
InChIKey: PENUFVKGQDOMJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]-GR113808 from guinea pig brain 5HT4 receptor in presence of serotonin incubated for 30 mins
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 540.08, ALogP 3.6, HBA 8, HBD 2, PSA 120.19, QED 0.31
Compound (SMILES): Oc1c(Br)cccc1Nc1ncnc2cc3c(cc12)OCCO3
InChIKey: KGQFBQDSKGKTHM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant EGFR expressed in baculovirus infected Sf9 insect cells using poly (Glu, Tyr) 4:1 peptide as substrate incubated for 40 mins in presence of 10 uM ATP by ADP-Glo luminescence assay
Measurement: IC50 = 505.1 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.19, ALogP 3.61, HBA 6, HBD 2, PSA 76.5, QED 0.67
Compound (SMILES): Cc1ccc(Cn2cc(C#N)c3ccc(-c4noc(=O)[nH]4)cc32)cc1
InChIKey: DIWXPRCDNAANLF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 25 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 330.35, ALogP 3.21, HBA 5, HBD 1, PSA 87.61, QED 0.62
Compound (SMILES): CC(C)Oc1ncc2c(n1)CCN(C(=O)c1cc(C(C)C)c(O)cc1O)C2
InChIKey: IVJMBZCROXMNIH-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Displacement of FITC-geldanamycin from N-terminal HSP90alpha (unknown origin) after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 371.44, ALogP 3, HBA 6, HBD 2, PSA 95.78, QED 0.86
Compound (SMILES): COc1c(C(Nc2ccccc2)c2ccccc2)oc(CO)cc1=O
InChIKey: QATCGJMVFKEMIF-UHFFFAOYSA-N
Target: Transcriptional enhancer factor TEF-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15561
Assay: Binding affinity to nonacylated N-terminal His6-tagged human TEAD4 (217 to 434 residues) expressed in Escherichia coli BL21-CodonPlus (DE3)-RIPL cells assessed as inhibition of protein-FAM-YAP (50 to 100 residues) interaction preincubated for 10 mins followed by FAM YAP addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 337.38, ALogP 3.34, HBA 5, HBD 2, PSA 71.7, QED 0.72
Compound (SMILES): Cc1cc(COCCN2CCOCC2)nn1-c1ccc2ccccc2c1
InChIKey: UFWMUDXZAMKMJU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor expressed in HEK293 cell membranes incubated for 120 mins by liquid scintillation counting method
Measurement: Ki = 209 nM (pChEMBL 6.679999828338623)
Descriptors: MW 351.45, ALogP 3.18, HBA 5, HBD 0, PSA 39.52, QED 0.64
Compound (SMILES): C=C1CN(S(=O)(=O)c2ccc(C)cc2)CCc2cc(CC(C)C)cc(n2)CCN(S(=O)(=O)c2ccc(C)cc2)C1.Cl
InChIKey: SCKDBSXTPZTCAL-UHFFFAOYSA-N
Target: T-cell surface glycoprotein CD4 (SINGLE PROTEIN), Homo sapiens
UniProt: P01730
Assay: Binding affinity to signal peptide of human CD4-YFP expressed in CHO-K1 cells assessed down-modulation of CD4 surface expression incubated for 24 hrs by flow cytometry
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 581.8, ALogP 4.93, HBA 5, HBD 0, PSA 87.65, QED 0.39
Compound (SMILES): CC1(C)C(=O)NC(=O)N1c1ccc(F)c(C(F)(F)F)c1
InChIKey: WLIGSOAERKSNQE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 290.22, ALogP 2.68, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): COc1ccc(C(=O)NO)cc1S(=O)(=O)Nc1ccc2c(c1)cc(C)c(=O)n2C
InChIKey: HVHLFMDXTXHXRM-UHFFFAOYSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human recombinant HDAC8 using H2N-Arg-His-Lys(Ac)-Lys(Ac)-AMC as substrate after 90 mins by fluorescence based micro plate assay
Measurement: IC50 = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 417.44, ALogP 1.78, HBA 7, HBD 3, PSA 126.73, QED 0.43
Compound (SMILES): CCOc1nc2nc(N3CCN(C)CC3)c3nncn3c2cc1Cl
InChIKey: QBHCQEPPGQIINH-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from recombinant human histamine H4 receptor expressed in CHO-K1 cell membranes measured after 30 mins by microbeta scintillation counting method
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 347.81, ALogP 1.48, HBA 8, HBD 0, PSA 71.68, QED 0.71
Compound (SMILES): Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CCC(=O)NCCCCCCCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)CC1
InChIKey: XRPHCGDUUIKCQP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK cytoplasmic domain (1058 to 1620 residues) expressed in baculovirus infected Sf21 cells using kinase substrate22 by mobility shift assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 1012.67
Compound (SMILES): Fc1cccc2c(-c3nc(N[C@H]4CCCNC4)ncc3C(F)(F)F)n[nH]c12
InChIKey: RUDYLSGWPPPMGZ-VIFPVBQESA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 380.35, ALogP 3.34, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): CN1CCOc2c(Nc3ccc(NC(=O)Nc4cc(C(C)(C)C)on4)cc3)ncnc21
InChIKey: WEUGHWMFVZAPGL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of recombinant human RET V804L mutant using KKKVSRSGLYRSP as substrate incubated for 15 mins followed by Mg/ATP addition and measured after 40 mins by [gamma-33P]-ATP assay
Measurement: IC50 = 1501 nM (pChEMBL 5.820000171661377)
Descriptors: MW 423.48, ALogP 3.98, HBA 8, HBD 3, PSA 117.44, QED 0.58
Compound (SMILES): CCCCCn1nc(C(=O)N[C@H](C(=O)OC)C(C)C)cc1C(C)(C)C
InChIKey: GKSCNTBYTYTZDO-INIZCTEOSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor expressing CHO cells co-expressing Galpha16 by calcium mobilization assay
Measurement: EC50 = 26.6 nM (pChEMBL 7.579999923706055)
Descriptors: MW 351.49, ALogP 3.3, HBA 5, HBD 1, PSA 73.22, QED 0.58
Compound (SMILES): CC(C)Oc1ccc2occc2c1[C@@H]1C[C@H]1CN.Cl
InChIKey: HAIVDRAVZBKQDP-XOZOLZJESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5-HT2C receptor expressed in human Flp-In-293 cells assessed as induction of calcium flux incubated for 1 hr by Fluo-4 direct dye based FLIPR assay
Measurement: EC50 = 21.38 nM (pChEMBL 7.670000076293945)
Descriptors: MW 245.32, ALogP 3.28, HBA 3, HBD 1, PSA 48.39, QED 0.9
Compound (SMILES): FC(F)(F)c1cnc(N[C@H]2CCC3(CC3)NC2)nc1-c1c[nH]c2ccccc12
InChIKey: SZFFNMGIXIMKFV-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 387.41, ALogP 4.34, HBA 4, HBD 3, PSA 65.63, QED 0.63
Compound (SMILES): O=C(c1cc(O)c(-c2ccncc2)c(O)c1)c1cccs1
InChIKey: ISPOKIYNWJUPBH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.33, ALogP 3.45, HBA 5, HBD 2, PSA 70.42, QED 0.73
Compound (SMILES): CCNNC(=O)c1ccc(CNC(=O)/C=C/c2ccccc2)cc1
InChIKey: SCAMUXWFQPVTJA-JLHYYAGUSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 = 19.71 nM (pChEMBL 7.710000038146973)
Descriptors: MW 323.4, ALogP 2.27, HBA 3, HBD 3, PSA 70.23, QED 0.54
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)Nc2cccc(Cl)c2)ccc1O
InChIKey: LHCVSCQEUOTHJS-SOFGYWHQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrophotometry based Ellman's method
Measurement: IC50 = 5680 nM (pChEMBL 5.25)
Descriptors: MW 360.8, ALogP 2.82, HBA 4, HBD 3, PSA 87.66, QED 0.69
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1(C(=O)NCc2nn[nH]n2)CCCC1
InChIKey: CISIDKUKXJAVOV-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) assessed as increase in calcium mobilization by cellular based FLIPR assay
Measurement: EC50 = 272 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.26, ALogP 1.71, HBA 5, HBD 4, PSA 124.69, QED 0.6
Compound (SMILES): CC1(C)CC[C@H](Nc2ncc(C(F)(F)F)c(-c3c[nH]c4ccccc34)n2)CN1
InChIKey: YDHKLKQGRRFWHD-LBPRGKRZSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/Cyclin H/MAT1 (unknown origin) using 5-FAM-CDK7tide peptide substrate incubated for 35 mins
Measurement: IC50 < 20 nM (pChEMBL 7.698999881744385)
Descriptors: MW 389.43, ALogP 4.59, HBA 4, HBD 3, PSA 65.63, QED 0.61
Compound (SMILES): CNS(=O)(=O)c1ccc(C(=O)Nc2cccc(S(=O)(=O)NC(C)(C)C)c2)c(N2CCC3(CC2)CC3)c1
InChIKey: WKYJWAPZYJNPGV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 80 mins by ADP-Glo reagent based assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 534.7, ALogP 3.3, HBA 6, HBD 3, PSA 124.68, QED 0.5
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)NC4(Cc5ccccc5)COC4)cc32)c(C)c1NC(=O)CCl
InChIKey: VMQSJVFQDTYPFW-NHDPSOOVSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 using porcine brain tubulin as substrate incubated for 3 to 5 mins by [gamma32P]ATP based radiometric assay
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 519, ALogP 4.04, HBA 4, HBD 4, PSA 112.32, QED 0.28