lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C2CN(C(=O)c3cc(OCCN4CCOCC4)ccn3)C2)ccc1OCc1ccc(C2CC2)cc1
InChIKey: GPXCKJVZNRGJPY-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R tyrosine kinase domain (538 to 972 residues) using Poly(Glu, Tyr)-biotinylated peptide as substrate preincubated for 5 mins followed by substrate addition and measured after 10 mins by HTRF assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 543.66, ALogP 4.5, HBA 7, HBD 0, PSA 73.36, QED 0.35
Compound (SMILES): CC(C)Nc1nc(C(F)(F)F)nc2ccccc12
InChIKey: ZHVSFCUYYDUDGJ-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 in HEK293 cells cotransfected with SEAP reporter gene assessed as activity of SEAP incubated for 24 hrs by quanti-blue staining based SEAP reporter gene assay
Measurement: EC50 = 57400 nM (pChEMBL 4.239999771118164)
Descriptors: MW 255.24, ALogP 3.47, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): CCc1sc2ncnc(O[C@H](Cc3ccccc3)C(=O)O)c2c1-c1ccccc1C
InChIKey: GJAONYLLHONJCI-GOSISDBHSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from TEV-fused His-tagged human Mcl-1 expressed in Escherichia coliBL21(DE3) pLysS cells after 2 hrs by fluorescence polarization assay
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 418.52, ALogP 5.3, HBA 5, HBD 1, PSA 72.31, QED 0.44
Compound (SMILES): C=CCN1C(=O)C2(Nc3ccccc3C(=O)N2c2ccccc2OC)c2ccccc21
InChIKey: ICNRHSXEHSIYCI-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [125I]-orexin A from human OX1 receptor expressed in CHO cell membranes after 90 mins by scintillation counting
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 411.46, ALogP 4.15, HBA 4, HBD 1, PSA 61.88, QED 0.66
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)N1CCN(c2ccccc2)CC1
InChIKey: JGTNLAGTNHAHQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-HT from human 5-HT7 receptor expressed in CHOK1 cell membranes after 30 mins by liquid scintillation spectrometry
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 412.96, ALogP 3.2, HBA 4, HBD 0, PSA 30.03, QED 0.75
Compound (SMILES): CC(=O)N[C@H]1CCSC[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: IHDRIYXSHBNHEA-DCMKTIIHSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 1609.83
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(Oc3cccc4ncccc34)c(O)cc2Br)C1=O
InChIKey: ACVBCBPAHKWVSP-NVMNQCDNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 457.31, ALogP 5.16, HBA 6, HBD 1, PSA 79.73, QED 0.55
Compound (SMILES): O=C(O)c1cnc(-c2ccc(OCc3ccc(Cl)cc3)c(-n3ccnn3)c2)[nH]c1=O
InChIKey: YJVQCQYYAYXKID-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate incubated for 15 mins followed by substrate addition and measured at 30 sec interval for 2 mins by spectrophotometrically
Measurement: IC50 = 69.1 nM (pChEMBL 7.159999847412109)
Descriptors: MW 423.82, ALogP 2.95, HBA 7, HBD 2, PSA 122.99, QED 0.49
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4ccc(Br)cc4)cc3)c2c1
InChIKey: MOTFRWMIHPOETF-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.32, ALogP 4.39, HBA 6, HBD 1, PSA 100.77, QED 0.37
Compound (SMILES): CC(C)c1ccc(-c2nc(CN3CCN(c4ccnc5cc(-c6cccnc6)ccc45)CC3)no2)cc1
InChIKey: HIQQOKPODUCWTH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsome using midazolam as substrate incubated for 10 mins in presence of NADP+ by LC-MS/MS analysis
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 490.61, ALogP 5.79, HBA 7, HBD 0, PSA 71.18, QED 0.3
Compound (SMILES): C[C@]1(c2ccc(Cl)cc2Cl)OC[C@@H](COc2ccc(N3CCN(c4ccc(NC(=O)c5ccccn5)cc4)CC3)cc2)O1
InChIKey: GSBOYBYJCZLGGK-YDYNHKSESA-N
Target: Protein smoothened (SINGLE PROTEIN), Mus musculus
UniProt: P56726
Assay: Inhibition of smo-mediated hedgehog signaling pathway in mouse ASZ001 cells assessed as decrease in Gli1 mRNA expression after 48 hrs by qPCR method
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 619.55, ALogP 6.63, HBA 7, HBD 1, PSA 76.16, QED 0.24
Compound (SMILES): O=C(NNS(=O)(=O)c1ccc2ccccc2c1)c1cccc(Cl)c1F
InChIKey: SQSCMNYNKQNGTI-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 378.81, ALogP 3.26, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): CC(C)C[C@@H](c1ccc(C(=O)NCCC(=O)O)cc1)n1ncc2cc(-c3ccc(C(F)(F)F)cc3)ccc21
InChIKey: YGDFRPOOGOLAKC-SANMLTNESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human full length GCGR transfected in HEK293 cells assessed as reduction in glucagon-induced cAMP response by LANCE TR-FRET assay
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 523.56, ALogP 6.56, HBA 4, HBD 2, PSA 84.22, QED 0.26
Compound (SMILES): O=C(NO)c1cccc(Cn2c(=O)n(CCc3ccccc3)c(=O)c3ccccc32)c1
InChIKey: IWCHQQXBUWAKPI-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human full-length recombinant HDAC1 expressed in baculovirus infected Sf9 insect cells using fluorogenic peptide RHKKAc as substrate after 2 hrs
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.45, ALogP 2.57, HBA 6, HBD 2, PSA 93.33, QED 0.37
Compound (SMILES): O=C(CNc1ccc2oc(=O)ccc2c1)N1CCOCC1
InChIKey: VCFKBYXCFDZGGP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 288.3, ALogP 1.06, HBA 5, HBD 1, PSA 71.78, QED 0.86
Compound (SMILES): O=C(NCCN1CCOCC1)C1CCN(Cc2ccccc2)CC1
InChIKey: XJYBVKPIEJTPPZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of BuChE in equine serum using Butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 331.46, ALogP 1.35, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): CCCN[C@H]1CC[C@H](CS(=O)(=O)N2CCC(NC(=O)c3cc(C4CC4)on3)CC2)CC1
InChIKey: RFUFFOBOFVCBCU-SAABIXHNSA-N
Target: Histone-lysine N-methyltransferase SMYD3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H7B4
Assay: Inhibition of recombinant N-terminal FLAG/His-tagged SMYD3 (unknown origin) expressed in baculovirus infected insect cells using 3H-SAM as substrate assessed as 3H-MEKK2 methylation incubated for 40 mins by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 452.62, ALogP 2.63, HBA 6, HBD 2, PSA 104.54, QED 0.6
Compound (SMILES): O=C(Nc1cc(-c2[nH]c(CCc3ccccc3)nc2-c2ccc(F)cc2)ccn1)C1CC1
InChIKey: YHOHLMJREMTBSE-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of p38alpha MAPK (unknown origin) using ATF-2 as substrate after 1 hr by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 426.5, ALogP 5.41, HBA 3, HBD 2, PSA 70.67, QED 0.42
Compound (SMILES): N#Cc1c(Sc2nccs2)nc(SCc2cn(Cc3ccccc3)nn2)nc1-c1ccc(Cl)cc1
InChIKey: RUVNQCCAHODAIY-UHFFFAOYSA-N
Target: DCN1-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GG9
Assay: Binding affinity to N-terminal His6-tagged recombinant human DCN1 expressed in Escherichia coli BL21-AI assessed as reduction in DCN1-FAM-labelled N-terminal acetylated UBE2M (1 to 12 residues) protein-protein interaction after 30 mins by fluorescence polarization competitive binding assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.1, ALogP 6.21, HBA 10, HBD 0, PSA 93.17, QED 0.13
Compound (SMILES): C=CC(=O)N1CCN(c2nc(OC[C@H]3CCCN3C)nc3c2C[C@@H](C)[C@H](c2c(C)ccc4[nH]ncc24)C3)CC1
InChIKey: VEJDAQRIUIGDEJ-YPAWHYETSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of KRAS G12C mutant in human MIAPaCa2 cells assessed as increase in accumulation of GDP bound KRAS G12C mutant protein incubated for 6 hrs
Measurement: IC50 = 236 nM (pChEMBL 6.630000114440918)
Descriptors: MW 529.69, ALogP 3.49, HBA 7, HBD 1, PSA 90.48, QED 0.49
Compound (SMILES): Cc1cc(C(=O)N[C@@H](C(=O)O)C(C)C)sc1S(=O)(=O)Nc1cc(C(F)(F)F)ccc1Cl
InChIKey: ZXIDAGUNGWOKAF-CQSZACIVSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITSI-labelled BID binding to human MCl-1 (171 to 327 residues) expressed in Escherichia coli BL21 (DE3) by fluorescence polarization assay
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 498.93, ALogP 4.37, HBA 5, HBD 3, PSA 112.57, QED 0.52
Compound (SMILES): O=C(NNS(=O)(=O)c1ccccc1)c1cccc(-c2cncnc2)c1
InChIKey: CQDRDWOHWFPNMN-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 354.39, ALogP 1.77, HBA 5, HBD 2, PSA 101.05, QED 0.68
Compound (SMILES): NC(=O)c1ncn([C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)n1
InChIKey: NBDHEWVPZVSZLX-GEKCLDMMSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 495 nM (pChEMBL 6.300000190734863)
Descriptors: MW 254.25, ALogP -2.35, HBA 7, HBD 4, PSA 134.49, QED 0.48
Compound (SMILES): CN(C)C(=O)[C@]12C[C@H]1[C@@](C)(c1cc(NC(=O)c3ccc(Cl)cn3)cc(F)c1F)N=C(N)S2
InChIKey: RCUZRYJQRFWFIH-RVHYNSKXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin) using FRET peptide substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by FRET assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 479.94, ALogP 3.39, HBA 6, HBD 2, PSA 100.68, QED 0.7
Compound (SMILES): CC(C)C[C@@H](NC(=O)O[C@@H](CCC(=O)O)C(=O)O)C(=O)O
InChIKey: WQDZXAWSGIQGKR-SFYZADRCSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Inhibition of N-terminally tagged human recombinant GCP2 (44 to 750 residues) extracellular domain expressed in Drosophila melanogaster S2 cells preincubated for 20 mins followed by [3H]-NAAG addition and measured after 20 mins by liquid scintillation counting assay
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 305.28, ALogP 0.53, HBA 5, HBD 4, PSA 150.23, QED 0.48
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC(=O)O)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(OC)cc1OC.N.N.N
InChIKey: UWDCQWLNLFWTHY-FPSSTYRPSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1a cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 826.81, ALogP 3.09, HBA 13, HBD 6, PSA 286.64, QED 0.03
Compound (SMILES): CC1OC2(CCN(CCc3ccccn3)CC2)CN(c2ccccc2)C1=O
InChIKey: QPMLJPMWNURBDC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from human MOR expressed in CHOK1 cell membranes incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 365.48, ALogP 2.91, HBA 4, HBD 0, PSA 45.67, QED 0.84
Compound (SMILES): O=P(O)(O)Oc1ccc(OP(=O)(O)O)c(OP(=O)(O)O)c1
InChIKey: XPWCRVGWWKLQCK-UHFFFAOYSA-N
Target: Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O15357
Assay: Displacement of 2FAMInsP5 from recombinant human N-terminal His-tagged SHIP2 (419 to 832 residues) expressed in Escherichia coli Rosetta2 (DE3) cells by fluorescence polarization assay
Measurement: IC50 = 7020 nM (pChEMBL 5.150000095367432)
Descriptors: MW 366.05, ALogP 0.1, HBA 6, HBD 6, PSA 200.28, QED 0.37
Compound (SMILES): CCCn1c(=O)[nH]c2nc(-c3ccc(S(=O)(=O)N(C)CCc4ccccc4)cc3)[nH]c2c1=O
InChIKey: BCZCSNHEMUCEIF-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from recombinant human A2B adenosine receptor expressed in CHO cell membranes measured after 75 mins in presence of adenosine deaminase by liquid scintillation counting method
Measurement: Ki = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 467.55, ALogP 2.35, HBA 6, HBD 2, PSA 120.92, QED 0.41
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCc3cnc(-n4cccn4)nc3)c(O)cc2Br)C1=O
InChIKey: WTZROXAZGVUTKW-SOFYXZRVSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 488.32, ALogP 3.38, HBA 9, HBD 1, PSA 110.44, QED 0.54
Compound (SMILES): CCC(C)(C)c1ccc(OCCCN2CCC(C)CC2)cc1
InChIKey: GIYYXNQHYAZKNE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]-N-alpha-methylhistamine from human H3 receptor expressed in CHO-K1 cell membranes after 60 mins by microbeta2 scintillation counting analysis
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 303.49, ALogP 4.88, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CC(C)(C)CNc1nccc(NCCc2c[nH]cn2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: FLOIUEMDSWQMDX-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of 40 nM [3H]-histamine from human H4R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki = 204.17 nM (pChEMBL 6.690000057220459)
Descriptors: MW 274.37, ALogP 2.31, HBA 5, HBD 3, PSA 78.52, QED 0.75
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccc(NC(C)=O)cc4)s3)ncn2)CC1
InChIKey: HRTDBNYJYGFMOU-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of recombinant human N-terminal 6x-His-tagged c-KIT (547 to 935 residues)/(694 to 753 residues deletion) expressed in baculovirus infected Sf9 insect cells assessed as decrease in poly (Glu,Tyr) 4:1 phosphorylation measured after 150 mins in presence of ATP by ADP-glo based luminescence assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 423.55, ALogP 3.44, HBA 8, HBD 2, PSA 86.28, QED 0.63
Compound (SMILES): COc1ccccc1Cc1c(C2CC2)[nH]c2nc(N)nn2c1=O
InChIKey: YTYCWZSSJXJCRU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 104.71 nM (pChEMBL 6.980000019073486)
Descriptors: MW 311.35, ALogP 1.48, HBA 6, HBD 2, PSA 98.3, QED 0.76
Compound (SMILES): CC(C)c1cccc(C(=O)NNS(=O)(=O)c2ccc3ccccc3c2)c1
InChIKey: CHIUGXJKWXLUME-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of N-terminal NusA-fused His6-tagged human KAT6A (507 to 778 residues) expressed in Escherichia coli BL21 (DE3) cells using 0.4 uM acetyl coenzyme A and N-terminal histone H4 peptide (sequence SGRGKGGKGLGKGGAKRHRKV-GGK-biotin) as substrate incubated for 60 mins by Alpha screen technology
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 368.46, ALogP 3.59, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
InChIKey: RLPPSMQBSZBSDK-HAXVUBKRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 1646.9
Compound (SMILES): COC(=O)C(C)N1C(=O)S/C(=C\c2ccc(-c3cc(C(=O)O)ccc3Cl)o2)C1=O
InChIKey: IKXPWFSYUOHBIK-NVNXTCNLSA-N
Target: Excitatory amino acid transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P43003
Assay: Inhibition of human EAAT1 expressed in HEK293 cells assessed as reduction in [3H]-D-Asp uptake incubated for 5 mins by liquid scintillation counting method
Measurement: IC50 = 34673.69 nM (pChEMBL 4.460000038146973)
Descriptors: MW 435.84, ALogP 3.9, HBA 7, HBD 1, PSA 114.12, QED 0.56
Compound (SMILES): CC(=O)c1cc(/C=C2\SC(=O)N(C)C2=O)c(Br)cc1O
InChIKey: NDSXNSJCJWGEFC-WCIBSUBMSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 >= 10000 nM (pChEMBL 5)
Descriptors: MW 356.2, ALogP 3.02, HBA 5, HBD 1, PSA 74.68, QED 0.65
Compound (SMILES): O=C(Nc1cccc(F)c1)c1c(O)n(-c2ccccc2)c(=S)n(-c2ccccc2)c1=O
InChIKey: XOCCOWFDKPTKDQ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human topo2alpha incubated for 30 mins by SYBR safe DNA stain based decatenation assay
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 433.46, ALogP 4.45, HBA 6, HBD 2, PSA 76.26, QED 0.47
Compound (SMILES): COc1cc(Nc2ncnc3cc(-c4ccc(I)cc4)sc23)cc(OC)c1OC
InChIKey: KABYUGBXQXKGOQ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of wild type VEGFR2 (unknown origin) by bioluminescent ADP-glo kinase assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.36, ALogP 5.73, HBA 7, HBD 1, PSA 65.5, QED 0.33
Compound (SMILES): CCCCNC(=O)c1sc(-c2ccccc2)nc1C
InChIKey: YCRIXZNUPMWPPH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 274.39, ALogP 3.65, HBA 3, HBD 1, PSA 41.99, QED 0.85
Compound (SMILES): COc1cc(N[C@@H](C)c2cc3cc(Cl)ccc3[nH]c2=O)ccc1C#N
InChIKey: POQQQCAOZAXQHW-NSHDSACASA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 45 mins by by diaphorase and resazurin dye based assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 353.81, ALogP 4.23, HBA 4, HBD 2, PSA 77.91, QED 0.74
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: GLYSNEFAXLUSGI-OMUKILMHSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 2805.31
Compound (SMILES): Fc1cc(-c2ccnn2Cc2ccccc2)cc2c1nnn2-c1ccc2cn[nH]c2c1
InChIKey: YGNTXXMGYPHZRD-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of recombinant human CD73 expressed in CHO cells using AMP as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins by colorimetric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 409.43, ALogP 4.35, HBA 6, HBD 1, PSA 77.21, QED 0.47
Compound (SMILES): Nc1ncnn2c(-c3ccncc3)cc(-c3ccnn3C3CCCCC3)c12
InChIKey: AHEWAZHMPDXLCW-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using PIP2:PS as substrate incubated for 3 hrs by ADP-Glo assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 359.44, ALogP 3.74, HBA 7, HBD 1, PSA 86.92, QED 0.6
Compound (SMILES): N#CCc1nn([C@@H]2O[C@H](COS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: CPQLSSHZWYSLBQ-WOUKDFQISA-N
Target: Ubiquitin-like modifier-activating enzyme ATG7 (SINGLE PROTEIN), Homo sapiens
UniProt: O95352
Assay: Inhibition of recombinant His-tagged human ATG7 incubated for 105 mins in presence of GST-tagged ATG3 and Flag-tagged Gabarap and measured after 2 hrs by FRET assay
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 385.36, ALogP -2.69, HBA 12, HBD 4, PSA 212.49, QED 0.42
Compound (SMILES): COc1ccccc1CCCNCC(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: NIUAMIBWLXADAK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 368.43, ALogP 2.5, HBA 5, HBD 4, PSA 94.58, QED 0.46
Compound (SMILES): Cc1ccc(C2CCN(CC(=O)Nc3cccc(C)c3)CC2)cc1
InChIKey: AXJOWWAHGHUVEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes measured after 60 mins by scintillation counting method
Measurement: Ki = 7824 nM (pChEMBL 5.110000133514404)
Descriptors: MW 322.45, ALogP 4.12, HBA 2, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): CC(=O)OC[C@H]1O[C@@H](OCCc2ccc(O)c(O)c2)[C@H](O)[C@@H](O[C@@H]2O[C@@H](C)[C@H](O)[C@@H](O)[C@H]2O)[C@@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: JBGBPOYDCGQCJC-MWKLXWFVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of recombinant ovine COX2 using arachidonic acid as substrate preincubated for 15 mins followed by arachidonic acid addition measured after 2 mins by ELISA
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 666.63, ALogP -0.45, HBA 16, HBD 8, PSA 251.36, QED 0.09
Compound (SMILES): O=C1CC(O)(C(F)(F)F)c2c(C3CCN(c4nccs4)CC3)n[nH]c2N1
InChIKey: HFJIIUHQMURANG-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 387.39, ALogP 2.34, HBA 6, HBD 3, PSA 94.14, QED 0.74
Compound (SMILES): Nc1c(C(=O)/C=C/c2ccccc2)ccc2ccccc12
InChIKey: JWXJEDPSNWOKRG-JLHYYAGUSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of recombinant human CYP1B1 expressed in supersomes using 7-ethoxyresorufin as substrate after 35 mins in presence of NADP+ by EROD assay
Measurement: IC50 = 112.4 nM (pChEMBL 6.949999809265137)
Descriptors: MW 273.34, ALogP 4.32, HBA 2, HBD 1, PSA 43.09, QED 0.44
Compound (SMILES): O=C(NCc1ncccc1F)c1cn(CCNCCc2nc3ccccc3[nH]2)nc1C(F)(F)F
InChIKey: BOZDNFZRMHGMOX-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Inhibition of GFP-tagged human ferroportin expressed in HEK293 #354 cells assessed as induction of ferroportin internalization and degradation incubated overnight by FACS assay
Measurement: EC50 = 1412 nM (pChEMBL 5.849999904632568)
Descriptors: MW 475.45, ALogP 3.07, HBA 6, HBD 3, PSA 100.52, QED 0.26
Compound (SMILES): COC(=O)C1C(=O)C2=C(C[C@@H]1C)Nc1ccccc1N[C@H]2c1c[nH]c2ccccc12
InChIKey: ONOKTFYAQLOIIC-COKAFXEQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) expressed in HEK293T cells using alpha-KG in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 401.47, ALogP 4.4, HBA 5, HBD 3, PSA 83.22, QED 0.44
Compound (SMILES): O=C(O)CNC(=O)[C@H](CSC(=O)N(O)c1ccc(Cl)cc1)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCCCCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)NCCC(=O)N[C@@H](CCC(=O)N[C@@H](CSC(=O)N(O)c1ccc(Cl)cc1)C(=O)NCC(=O)O)C(=O)O)C(=O)O
InChIKey: SXRLLKVOIBEELK-GQYFIECQSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Competitive inhibition of human Glyoxalase-1 using GSH and MGO as substrate by Michaelis-Menten analysis
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 1944.9
Compound (SMILES): COc1cc2nccc(Oc3ccc(NS(=O)(=O)c4ccccc4OC(F)(F)F)c(F)c3)c2cc1OC
InChIKey: LVAIWZSPTRRMJF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin) phosphorylation after 1 hr by ELISA
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 538.48, ALogP 5.88, HBA 7, HBD 1, PSA 95.98, QED 0.28
Compound (SMILES): COc1ccc(C2COc3cccc4c(O)c(C(=O)NCC(=O)O)c(=O)n2c34)cc1
InChIKey: NUYCTCHTHNMBHY-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6Z9
Assay: Inhibition of recombinant human HIF-PHD3 expressed in baculovirus-infected Sf9 cells using biotin labelled DLDLEMLAPYIPMDDDFQL and 2-oxoglutarate as substrates preincubated for 30 mins followed by substrates addition and measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 410.38, ALogP 1.51, HBA 7, HBD 3, PSA 127.09, QED 0.58
Compound (SMILES): CCOC(=O)C(c1ccc(C2(NC(=O)c3cc4c(Cl)c(Cl)ccc4n3C)COC2)cc1)c1cccnc1
InChIKey: QBRYBKPXUFRJEF-UHFFFAOYSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH (unknown origin) using 140 nM of PHGDH and 3-PG as substrate incubated for 20 mins in presence of NAD+, PSAT1, PSPH by diaphorase and resazurin dye based fluorescence assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 538.43, ALogP 5.23, HBA 6, HBD 1, PSA 82.45, QED 0.33
Compound (SMILES): CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@@H]1[C@@H](O)[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)[C@@H]1F)Oc1ccccc1
InChIKey: SODFNTMAYNVTHK-PRSQLNEGSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human placental SAH hydrolase expressed in Escherichia coli JM109 using SAH as substrate preincubated for 10 mins followed by SAH addition and measured after 20 mins by DNTB reagent-based spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 529.46, ALogP 0.9, HBA 10, HBD 4, PSA 169.18, QED 0.26
Compound (SMILES): CN1CCC(Nc2ccc(C(=O)Nc3cc(-c4cc(C#N)cs4)n[nH]3)cc2)CC1
InChIKey: HGLWPJISHDLCTE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Binding affinity to wild-type human partial length FLT3 (H564 to Y969 residues) expressed in mammalian expression system after 60 mins by Kinomescan method
Measurement: Kd = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 406.52, ALogP 3.77, HBA 6, HBD 3, PSA 96.84, QED 0.6
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1C#CC(=O)NCC(N)=O
InChIKey: SLJKUUCFHGQUQE-FCHUYYIVSA-N
Target: Class 1 phosphodiesterase PDEB1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q8WQX9
Assay: Inhibition of Trypanosoma brucei PDEB1 catalytic domain (565 to 918 residues) expressed in Escherichia coli BL21 incubated for 20 mins using cAMP as substrate by PDELight HTS cAMP phosphodiesterase Kit based luminometry
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 476.58, ALogP 2.5, HBA 5, HBD 2, PSA 114.09, QED 0.39
Compound (SMILES): Cc1ccc(NC(=O)c2cc(F)cnc2O)c(N2CCN(Cc3ccc(F)cc3)CC2)n1
InChIKey: RDWOITQWHFQRAR-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 439.47, ALogP 3.34, HBA 6, HBD 2, PSA 81.59, QED 0.63
Compound (SMILES): COC(=O)Cc1ccccc1NC(=O)c1cccc(-c2cccc(CN)c2)c1
InChIKey: NJQXPHXXASFTHH-UHFFFAOYSA-N
Target: Complement factor D (SINGLE PROTEIN), Homo sapiens
UniProt: P00746
Assay: Inhibition of 2-((1E,3E,5E)-5-(1-(6-((((3S,5S)-1-((1-carbamoyl-1H-indol-3-yl)carbamoyl)-5-((3-chloro-2-fluorobenzyl)carbamoyl)-3-fluoropyrrolidin-3-yl)methyl)amino)-6-oxohexyl)-3,3-dimethyl-5-sulfoindolin-2-ylidene)penta-1,3-dien-1-yl)-1-ethyl-3,3-dimethyl-5-sulfo-3H-indol-1-ium binding to biotin-labeled recombinant human FD expressed in Escherichia coli measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 374.44, ALogP 3.78, HBA 4, HBD 2, PSA 81.42, QED 0.64
Compound (SMILES): COc1cc(O)c(Cl)c(C)c1-c1cc(O)c(Br)c2cc3c(c(O)c12)C(=O)c1c(O)cc(O)cc1C3(C)C
InChIKey: IJROYSZHAIBSKL-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human full length C-terminal His-tagged PARP1 expressed in Sf9 insect cells preincubated for 15 mins followed by NAD+ addition and measured after 40 mins by fluorescence based assay
Measurement: IC50 = 4590 nM (pChEMBL 5.340000152587891)
Descriptors: MW 585.83, ALogP 6.64, HBA 7, HBD 5, PSA 127.45, QED 0.18
Compound (SMILES): COc1ccc2c(c1)CCN(CCC(F)Cc1ccccc1)CC2O
InChIKey: QOXHLGKIGZMADX-UHFFFAOYSA-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 cortex membranes incubated for 120 mins by scintillation counting method
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 343.44, ALogP 3.56, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CS(=O)(=O)c1ccc(-c2c(-c3ccc(F)cc3)oc3ccccc23)cc1
InChIKey: WDMMMXVLFPOMGA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human COX-2 expressed in Baculovirus infected sf9 cells using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by ELISA
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 366.41, ALogP 5.31, HBA 3, HBD 0, PSA 47.28, QED 0.49
Compound (SMILES): COc1ccc([C@H](C(=O)Nc2nnc(N[C@@H]3CCN(c4cccnn4)C3)s2)N(C)C)cc1
InChIKey: DRCQRKLVRDOECS-CRAIPNDOSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of human KGA (63 to 669 residues) preincubated for 15 mins using 50 mM glutamine as substrate by resorufin dye based assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 454.56, ALogP 2.27, HBA 10, HBD 2, PSA 108.4, QED 0.53
Compound (SMILES): COc1cc(NC(=O)c2cccc(C#Cc3cc(-c4cnn(C)c4)cnc3N)c2)cc(OC)c1
InChIKey: GDQPJDMASLABQJ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant CSF1R (unknown origin) using poly (Glu, Tyr)4:1 as substrate measured after 1 hr by ELISA
Measurement: IC50 = 16.1 nM (pChEMBL 7.789999961853027)
Descriptors: MW 453.5, ALogP 3.73, HBA 7, HBD 2, PSA 104.29, QED 0.45
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](CCCNC(=N)N)C(=O)NCC2CC2)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: SJMKTUFCBBVFDM-MLMVTELGSA-N
Target: Vasopressin V1b receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47901
Assay: Agonist activity at recombinant human V1B receptor expressed in HEK293 cells measured after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 1043.71
Compound (SMILES): CC(C)(C)n1sc(Cl)cc1=O
InChIKey: XVHZFBOFVTZDHG-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant preincubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 1291.3 nM (pChEMBL 5.889999866485596)
Descriptors: MW 191.68, ALogP 2.32, HBA 3, HBD 0, PSA 22, QED 0.62
Compound (SMILES): Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3c(n2)N2CCOC[C@@H]2C3)cn1
InChIKey: VAELRJRCRJHXIF-NFOMZHRRSA-N
Target: mTORC2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BPZ7
Assay: Inhibition of mTORC2 in human A2058 cells assessed as reduction in PKB phosphorylation at S473 residues incubated for 1 hr by Western blot analysis
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 380.45, ALogP 1.25, HBA 8, HBD 1, PSA 89.63, QED 0.83
Compound (SMILES): COc1ncnc(Cn2cnc3c(C(=O)NCCF)cccc32)c1C
InChIKey: OWJDUAYEZYLTDF-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 343.36, ALogP 1.89, HBA 6, HBD 1, PSA 81.93, QED 0.74
Compound (SMILES): Cc1cc(C(=O)N[C@H]2CC[C@@H](C(=O)O)CC2)n(Cc2csc(N3CCCCC3)n2)c1
InChIKey: ZNMNGWCHCRJTNV-CALCHBBNSA-N
Target: Dynamin-1-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: O00429
Assay: Inhibition of DRP1 (unknown origin) using GTP as substrate incubated for 20 mins by malachite green reagent based colorimetric assay
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 430.57, ALogP 3.66, HBA 6, HBD 2, PSA 87.46, QED 0.73
Compound (SMILES): NC(=O)c1cccc2c1O/C(=C\c1ccc(C(=O)NC3CCN(c4ncccn4)CC3)cc1)C2=O
InChIKey: PABFQAMQVZLSPS-QNGOZBTKSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human full-length N-terminal GST-tagged PARP1 expressed in baculovirus infected Sf9 insect cells using histone as substrate measured after 1 hr by horseradish peroxidase-coupled chemiluminescence assay
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 469.5, ALogP 2.59, HBA 7, HBD 2, PSA 127.51, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N(CCCN)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: GTHBZGJRRYOZJY-FMYMZVSNSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 20.12 nM (pChEMBL 7.699999809265137)
Descriptors: MW 2391.77
Compound (SMILES): COC(=O)[C@]12CCCC(C)(C)[C@@H]1C(Cl)C(=O)c1cc(C(C)C)c(OC(C)=O)c(OC(C)=O)c12
InChIKey: NQQCRPGVPOOHMH-SBWOFWGBSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged FPPS expressed in Escherichia coli BL21 (DE3) using GPP and IPP as substrate preincubated for 30 mins followed by substrate addition by continuous spectrophotometric assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.97, ALogP 4.7, HBA 7, HBD 0, PSA 95.97, QED 0.35
Compound (SMILES): N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H]1C/C=C/C[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)NNC(=O)[C@H](Cc2ccccc2)NC(=O)CNC1=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WYTUTMOZSKSVPL-QKCWXENNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from human mu opioid receptor expressed in CHO cell membranes incubated for 1 hr by micro beta2 scintillation counting method
Measurement: Ki = 53.6 nM (pChEMBL 7.269999980926514)
Descriptors: MW 933.04, ALogP -1.31, HBA 12, HBD 12, PSA 325.3, QED 0.07
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(N)=O)C(C)C)C(C)C
InChIKey: QWKWIDWLFJGJMW-VFNJYCGPSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 2399.79
Compound (SMILES): CN(C)c1cccc(-c2c[nH]c3nc(Nc4ccc(N5CCOCC5)cc4)nc(Oc4ccccc4)c23)c1
InChIKey: MIIVYZJLZJTIDK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of kinase tracer 236 binding to recombinant full length GST-tagged human ITK cytoplasmic domain expressed in baculovirus expression system incubated for 60 mins by Lanthascreen assay
Measurement: IC50 = 1437 nM (pChEMBL 5.840000152587891)
Descriptors: MW 506.61, ALogP 6.06, HBA 7, HBD 2, PSA 78.54, QED 0.28
Compound (SMILES): O=S(=O)(CSc1nnc(Br)n1Cc1ccc(Br)c2ccccc12)Nc1ccc(Br)nc1Br
InChIKey: UNRMEBMYTXJTPG-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 expressed in HEK293 cells assessed as reduction in [8-14C]uric acid uptake
Measurement: IC50 = 5410 nM (pChEMBL 5.269999980926514)
Descriptors: MW 727.1, ALogP 6.42, HBA 7, HBD 1, PSA 89.77, QED 0.17
Compound (SMILES): CCCCn1c(=O)n(C)c2ccc(Nc3ccnc(Cl)c3C#N)cc21
InChIKey: WLZYXCPRKPHHOM-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of recombinant His-tagged human BCL6 expressed in Escherichia coli BL21 AI cell incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 355.83, ALogP 3.8, HBA 6, HBD 1, PSA 75.64, QED 0.71
Compound (SMILES): CN1C(=O)S/C(=C\c2cc(OCC(F)(F)c3cnc(N)nc3)c(O)c(F)c2Br)C1=O
InChIKey: RGYCGASXHVAGJS-KMKOMSMNSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 505.27, ALogP 3.5, HBA 8, HBD 2, PSA 118.64, QED 0.59
Compound (SMILES): Cn1ccc([C@H]2C[C@@H](C(F)(F)F)CCN2[C@H]2CCOc3cc(S(=O)(=O)Nc4ccncn4)c(F)cc32)n1
InChIKey: DKFMAEKHZHCCCJ-ZOCIIQOWSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from full length human Nav1.7 VSD4 domain expressed in HEK cell membranes measured after 20 hrs by liquid scintillation counting method
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 540.54, ALogP 3.99, HBA 8, HBD 1, PSA 102.24, QED 0.49
Compound (SMILES): CC(C)C[C@H](NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O
InChIKey: FVISARNFWVOCKF-WYWYUZAJSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 4166.7
Compound (SMILES): CCOCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN(C)C
InChIKey: DBDXRFYGZAEXEW-AATRIKPKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human GST-tagged EGFR catalytic domain (668 to 1210 residues) expressed in baculovirus expression system using TK-biotin peptide as substrate measured after 10 mins by HTRF assay
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 487.96, ALogP 4.64, HBA 7, HBD 2, PSA 88.61, QED 0.3
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(-c2cnc(N)c(-c3cnc(-c4ccccc4)o3)n2)cc1
InChIKey: CUUWFYZUEUVREV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of recombinant human full-length N-terminal Flag epitope-tagged ATR expressed in HEK293T cells using ASELPASQPQPFSAKKK peptide as substrate measured after 24 hrs in presence of [gamma-33P] ATP by microbeta liquid scintillation counting analysis
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.49, ALogP 4.23, HBA 7, HBD 1, PSA 111.97, QED 0.51
Compound (SMILES): O=c1[nH]c(CCCCN2CCN(c3ccccc3)CC2)nc2c1sc1ccccc12
InChIKey: FRXYUSBARUFRNO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor expressed in CHO-K1 cells incubated for 60 mins by liquid scintillation counting method
Measurement: Ki = 1148 nM (pChEMBL 5.940000057220459)
Descriptors: MW 418.57, ALogP 4.28, HBA 5, HBD 1, PSA 52.23, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(N)=O
InChIKey: LOEGZPFCIOPIRA-AKSVVZABSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1658.89
Compound (SMILES): COc1cc(N(C)CCN(C)C)c(NC(=O)/C=C\C(C)C)cc1Nc1nccc(-c2cn(C)c3ccc(F)cc23)n1
InChIKey: ROFICSLUSOQQIO-FLIBITNWSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using substrate-biotin by ELISA-based mobility shift assay
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 559.69, ALogP 5.68, HBA 8, HBD 2, PSA 87.55, QED 0.23
Compound (SMILES): COc1ccccc1-c1c(=O)n(CCCCN2CCCC(c3c[nH]c4ccccc34)C2)c(=O)n2ccccc12
InChIKey: JNZLFUGVQULFHJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-citalopram from SERT in rat cortex tissue measured after 60 mins by microbeta scintillation counting analysis
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 522.65, ALogP 5.28, HBA 6, HBD 1, PSA 71.74, QED 0.28
Compound (SMILES): COc1ccccc1-n1cc(-c2ccccc2S(=O)(=O)c2ccc([N+](=O)[O-])cc2)nn1
InChIKey: WXIDUXYVPQYEDZ-UHFFFAOYSA-N
Target: Virion infectivity factor (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate NY5)(HIV-1)
UniProt: P12504
Assay: Antagonist activity against HIV-1 Vif in human H9 cells expressing A3G assessed as inhibition of viral infection measured after 16 hrs by cell-based assay
Measurement: IC50 = 13800 nM (pChEMBL 4.860000133514404)
Descriptors: MW 436.45, ALogP 3.68, HBA 8, HBD 0, PSA 117.22, QED 0.33
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)c2ccc3c(c2)[C@@H](N)CC[C@@H]3O)cc1
InChIKey: DYNMIECQBOGBES-XHPANXIASA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease using fluorogenic substrate by continuous fluorometric assay
Measurement: Ki = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 595.76, ALogP 3.57, HBA 7, HBD 4, PSA 142.19, QED 0.25
Compound (SMILES): N#Cc1ccc2cc3c(=O)[nH]c(=O)nc-3n(-c3ccc(OCc4cccc(Cl)c4)cc3)c2c1
InChIKey: ADMRQDGQWPZWPG-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95551
Assay: Inhibition of humanized zebrafish TDP2 using 5'-(6-FAM-NHS) as substrate preincubated for 10 mins followed by substrate addition and measured after 60 mins by fluorescence assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 454.87, ALogP 4.28, HBA 6, HBD 1, PSA 100.77, QED 0.41
Compound (SMILES): COc1cc(C#N)ccc1OCCOc1cccc(-c2ccnn2C)c1
InChIKey: OPJOOOIXZATMQP-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Inhibition of recombinant human ICMT expressed in baculovirus infected Sf9 insect cells using SAM as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by MTase-Glo assay
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 349.39, ALogP 3.43, HBA 6, HBD 0, PSA 69.3, QED 0.61