lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(NC(=O)NC(=O)C2(C)CCOCC2)ccc1Oc1ccnc(-c2cnn(C)c2)c1
InChIKey: CIQLUWGXRPQJFF-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of N-terminal His6-tagged recombinant human CSF1R (542 to 919 residues) measured by spectrophotometric analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 450.5, ALogP 3.44, HBA 8, HBD 2, PSA 120.26, QED 0.61
Compound (SMILES): CC(C)n1cc(-c2ccnc3[nH]c(C4CCN(CC(=O)N5CCCCC5)CC4)cc23)ccc1=O
InChIKey: GLYHKPNATCXTDU-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 461.61, ALogP 4.16, HBA 5, HBD 1, PSA 74.23, QED 0.62
Compound (SMILES): O=C(Cc1ncc(C(F)(F)F)cc1C(F)(F)F)N(CC#Cc1cnn(C2CNC2)c1)c1ccc(F)cc1
InChIKey: GBXMTWFYZDBZJF-UHFFFAOYSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of human DNA polymerase theta pol domain (1819 to 2590 residues) expressed in Escherichia coli BL21 (DE3) cells preincubated for 15 mins followed by DNA and dNTP addition and measured after 120 mins by Picogreen dye fluorescence intensity analysis
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 525.43, ALogP 4.23, HBA 5, HBD 1, PSA 63.05, QED 0.4
Compound (SMILES): CN1CCN(c2ccc(Nc3nc(Nc4ccc(F)c(F)c4)c4ncn(CC5CC5)c4n3)cc2)CC1
InChIKey: FSURZKWYYKTGLY-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of BCR-ABL (unknown origin) using peptide GGEAIYAAPFKK as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 490.56, ALogP 4.75, HBA 8, HBD 2, PSA 74.14, QED 0.39
Compound (SMILES): CCOc1ncc(-c2nc(C(F)(F)F)sc2N2CCN(C(=O)Cn3cnc(C(F)(F)F)n3)[C@H](C)C2)cn1
InChIKey: CQKKTUGMIMJTHL-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 550.49, ALogP 3.37, HBA 10, HBD 0, PSA 102.16, QED 0.43
Compound (SMILES): CC(C)Oc1ccc(-c2ncc3c(=O)[nH][nH]c3n2)cc1C#N
InChIKey: LBJXVRNULAGYQQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 295.3, ALogP 1.97, HBA 5, HBD 2, PSA 107.45, QED 0.77
Compound (SMILES): COCCO[C@H]1Cc2ccccc2[C@H]1Nc1ncnc2c1nnn2[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1
InChIKey: NNCHFJOACARWTJ-HAYURNKSSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 3.56 nM (pChEMBL 8.449999809265137)
Descriptors: MW 519.58, ALogP 0.49, HBA 12, HBD 3, PSA 176.6, QED 0.32
Compound (SMILES): O=c1cnc2cc(-c3ccc4c(c3)oc(=O)n4Cc3ccc(F)cc3)ccc2[nH]1
InChIKey: XNWSZQFBLAFFKD-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQIRQ as substrate incubated for 40 mins in presence of Mg/ATP mix by [gamma p33]-ATP based radiometric scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 387.37, ALogP 3.69, HBA 5, HBD 1, PSA 80.89, QED 0.51
Compound (SMILES): [O-][S+](NC[C@@H]1CC2O[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)C2O1)c1ccc(NO)cc1
InChIKey: IYGOSRARLFXYDY-IZGKVKGLSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Inhibition of human p21 h-RAS assessed as reduction in C-Cdc25 stimulated nucleotide exchange by luminescence spectrometer based analysis
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 510.61, ALogP 3.78, HBA 8, HBD 3, PSA 104.27, QED 0.26
Compound (SMILES): c1ccc(C(c2ccccc2)N2CCN(CCCCn3ccc4ccncc43)CC2)cc1
InChIKey: MODXHFBIMXXMRJ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at P2X7 receptor in human RPMI-8226 cells assessed as inhibition of ATP-induced Ca2+ influx by fura-2 staining based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 424.59, ALogP 5.22, HBA 4, HBD 0, PSA 24.3, QED 0.36
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)NCCC(=O)N[C@@H](CCCCNC(=O)COc1ccc(/C=C/C2=[N+]3C(=Cc4ccc(-c5cccs5)n4[B-]3(F)F)C=C2)cc1)C(N)=O
InChIKey: QUFCRYDWDBOHAG-WTRYCTIGSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to NLuc-tagged human H1R expressed in HEK293T cells using NanoGlo as substrate preincubated for 2 hrs followed by substrate addition measured after 5 min by NanoBRET saturation binding assay
Measurement: Kd = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1259.3
Compound (SMILES): C1=CC2N=CC(CN3CCN(c4cccc5cn[nH]c45)CC3)=NC2C=C1
InChIKey: FSCCUTDBKDKZDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DAPT from human 5-HT1A receptor expressed in CHO-K1 cells membrane by scintillation counter analysis
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 346.44, ALogP 2.07, HBA 5, HBD 1, PSA 59.88, QED 0.93
Compound (SMILES): Fc1ccccc1-c1nnn2c1CO[C@H]1CN(C3CCOCC3)C[C@@H]12
InChIKey: BDGYETAZOZBDHE-RDJZCZTQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-pentazocine from human sigma1 receptor transfected in HEK293 cell membranes assessed as inhibition constant measured after 120 mins by liquid scintillation counting analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 344.39, ALogP 2.02, HBA 6, HBD 0, PSA 52.41, QED 0.83
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)N1CCC[C@H]1c1nc(-c2ccc(F)cc2)cs1
InChIKey: JDUHUGKZMOABIP-SFHVURJKSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced Ca2+ influx incubated for 30 mins by FLIPR method
Measurement: IC50 = 10.65 nM (pChEMBL 7.96999979019165)
Descriptors: MW 401.89, ALogP 5.97, HBA 3, HBD 1, PSA 45.23, QED 0.59
Compound (SMILES): Cc1cc(CCc2c(C)c3ccc(O)cc3n(C)c2=O)cc(C)c1O
InChIKey: WWQRRAURAHRWBW-UHFFFAOYSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: Inhibition of urea-induced Transthyretin denaturation in human plasma preincubated for 1 hr followed by urea addition by Western blot analysis
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 337.42, ALogP 3.66, HBA 4, HBD 2, PSA 62.46, QED 0.77
Compound (SMILES): N=C(N)NCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: FKAKFHGIXCCTGS-CRNKYVSFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Antagonist activity at guinea pig ileum MOP
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 703.8, ALogP -1.23, HBA 9, HBD 11, PSA 287.87, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H]1CCn2cc(nn2)-c2cc(C(=O)O)cc(c2)-c2cn(nn2)CC[C@@H](C(=O)N[C@@H](CCC(=O)O)C(N)=O)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: ZULMLUOFTPMKQZ-WPMUBMLPSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Binding affinity to ARC4 domain at TNKS2 (unknown origin) assessed as dissociation constant
Measurement: Kd = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 1125.08
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)NC1(CCOCC1)NS2(=O)=O
InChIKey: OCUIXPHFINGXHS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 1 hr by TR-FRET assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 532.54, ALogP 4.54, HBA 6, HBD 3, PSA 109.42, QED 0.46
Compound (SMILES): O=C1CN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CCN1
InChIKey: DXEWHDVMGXBJJY-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 399.45, ALogP 3.14, HBA 5, HBD 2, PSA 83.14, QED 0.54
Compound (SMILES): CN1CCN(Cc2ncc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: TVSIVXGRLCYWOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of ERK5 (unknown origin) using K-5FAM-LVEPLTPSGEAPNQ-COOH as substrate incubated for 2 hrs in presence of ATP by IMAP-FP assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 491.35, ALogP 3.48, HBA 6, HBD 2, PSA 94.22, QED 0.41
Compound (SMILES): COP(=O)(OC1=Cc2ccccc2Sc2ccccc21)OC1=Cc2ccccc2Sc2ccccc21
InChIKey: PBUSMOSEGOPFOY-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human GPR84 expressed in HEK293 cells co-expressing Galpha16 assessed as reduction in 6-OAU induced intracellular calcium response preincubated for 10 mins followed by agonist addition and measured after 1 min by calcium mobilization assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 528.59, ALogP 9.1, HBA 6, HBD 0, PSA 44.76, QED 0.24
Compound (SMILES): Clc1cccc(Cc2nnc(Cc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: VKOTYLIRWRFADJ-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 430.94, ALogP 4.95, HBA 4, HBD 2, PSA 75.18, QED 0.37
Compound (SMILES): COC(=O)/C=C/C(=O)NNC(=O)/C=C/c1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: YTJUSHPRWLJPSE-MRDSBFLISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 471.51, ALogP 3.22, HBA 5, HBD 3, PSA 113.6, QED 0.28
Compound (SMILES): N#Cc1c(Nc2ccc3[nH]c(=O)c4c(c3c2)NCCC4)ccnc1Cl
InChIKey: LZMPTDYFGCJTDB-UHFFFAOYSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of human N-terminal thioredoxin 6-His tagged BCL6 BTB domain (5 to 129 residues) expressed in Escherichia coli BL21-AI using BCOR-AF633 peptide as substrate incubated for 2 hrs by TR-FRET assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 351.8, ALogP 3.55, HBA 5, HBD 3, PSA 93.6, QED 0.61
Compound (SMILES): CC(C)=CCC/C(C)=C/CCC1=C[C@]2(OC1=O)c1cc(O)ccc1OC(=O)[C@]2(CC/C=C(\C)CCC=C(C)C)CC(=O)c1cc(O)ccc1O
InChIKey: XZLYASGIHCSKRD-GWAWULANSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX-2 pretreated with compound for 10 mins followed by substrate addition for 10 mins by fluorescent inhibitor screening assay
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 682.85, ALogP 9.61, HBA 8, HBD 3, PSA 130.36, QED 0.06
Compound (SMILES): Cc1nn(-c2ccccc2C(C)C)c(C)c1C(=O)Nc1ccc2ccccc2n1
InChIKey: KIOJRFVRPOFEOI-UHFFFAOYSA-N
Target: Protein Wnt-3a (SINGLE PROTEIN), Homo sapiens
UniProt: P56704
Assay: Inhibition of recombinant human Wnt3a in HEK293 cells assessed as Wnt signalling by measuring reduction in relative luminescence units incubated for 24 hrs by luciferase reporter assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 384.48, ALogP 5.41, HBA 4, HBD 1, PSA 59.81, QED 0.51
Compound (SMILES): CNc1nc(NCc2cccc(NC(=O)CCl)c2)nc(Nc2cc(C(C)(C)C)[nH]n2)n1
InChIKey: KBYGFCKQWFCORZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) using TK peptide as substrate incubated for 1 hr in presence of ATP by HTRF assay
Measurement: IC50 = 1898.5 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.94, ALogP 3.47, HBA 8, HBD 5, PSA 132.54, QED 0.33
Compound (SMILES): OCCc1cn(-c2ccc(Cl)c(C(F)(F)F)c2Cl)nn1
InChIKey: ZIHCLWZDEAFGGI-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 326.11, ALogP 3.13, HBA 4, HBD 1, PSA 50.94, QED 0.94
Compound (SMILES): C[C@@H](Oc1ccc(-c2nc3c(C4=CCNCC4)ncnc3[nH]2)c(F)c1)c1ccccc1
InChIKey: GKWQGBRAJHDHPX-OAHLLOKOSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 156.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 415.47, ALogP 4.68, HBA 5, HBD 2, PSA 75.72, QED 0.5
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(CCCCCCCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: FLCJPIAJDUZOIY-HRCVVWNVSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 3817 nM (pChEMBL 5.420000076293945)
Descriptors: MW 986.23, ALogP 8.15, HBA 15, HBD 3, PSA 206.11, QED 0.05
Compound (SMILES): O=[N+]([O-])c1cccc(Cc2nnc(CCc3c[nH]c4ccccc34)n2CCCc2c[nH]cn2)c1
InChIKey: OXOFADKRDXDBGM-UHFFFAOYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Displacement of [125I]-Tyr-SRIF 14 from human SST2A receptor expressed in membrane measured after 90 mins by gamma counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.52, ALogP 4.4, HBA 6, HBD 2, PSA 118.32, QED 0.24
Compound (SMILES): COc1ccc(CC(=O)Nc2cccc(C(=O)O)c2)cc1
InChIKey: ZZMLWIWISOLKDC-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 285.3, ALogP 2.57, HBA 3, HBD 2, PSA 75.63, QED 0.88
Compound (SMILES): CCCN1CCN(c2cccc(C3CCCCN3C(=O)OCc3cc(Cl)cc(Cl)c3)c2)CC1
InChIKey: QLNOSQWPXXWXIP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from human sigma 1 receptor transfected in human HEK293T cells assessed as inhibition constant by radioligand competition binding assay
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 490.48, ALogP 6.39, HBA 4, HBD 0, PSA 36.02, QED 0.47
Compound (SMILES): Cc1cc2c(NC(=O)c3cscn3)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: YDTJSZYOYIBCII-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of p97 (unknown origin) using ATP as substrate incubated for 60 mins by ADP-Glo reagent based luminescence assay
Measurement: IC50 = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 496.6, ALogP 5.24, HBA 8, HBD 3, PSA 104.96, QED 0.3
Compound (SMILES): C/C(=N\O)c1ccc(N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cc1
InChIKey: ZXSKURZFBSRLEO-AERZKKPOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Binding affinity to human recombinant CA9 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 169.3 nM (pChEMBL 6.769999980926514)
Descriptors: MW 418.06, ALogP 5.3, HBA 4, HBD 1, PSA 69.97, QED 0.18
Compound (SMILES): Nc1nc(N2CCC(O)CC2)cnc1-c1cccc(Cl)c1Cl
InChIKey: VCIBLTRYNBYYKB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Allosteric inhibition of wild-type human SHP2 (1 to 535 residues) using DiFMUP and 2p-IRS1 peptide as substrates preincubated for 1 hr and followed by substrate addition and measured by microplate reader method
Measurement: IC50 = 6176 nM (pChEMBL 5.210000038146973)
Descriptors: MW 339.23, ALogP 2.99, HBA 5, HBD 2, PSA 75.27, QED 0.88
Compound (SMILES): Nc1nc2c(ncn2[C@H]2O[C@H]3COP(=O)(O)O[C@H]4[C@@H](O)[C@@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: XRILCFTWUCUKJR-FLQQXUEZSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to C-terminal domain human STING (139 to 379 residues) expressed in E. coli assessed as dissociation constant by isothermal titration calorimetry assay
Measurement: Kd = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 674.42, ALogP -2.34, HBA 20, HBD 7, PSA 329.65, QED 0.11
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)Nc2ccc(Nc3ncc(Cl)c(Nc4ccccc4S(=O)(=O)C(C)C)n3)cc2)CC1
InChIKey: XPUPDXVNYHQMCP-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of recombinant human FAK (393 to 698 residues) using poly (4:1 Glu, Tyr) peptide as substrate incubated for 60 mins in presence of ATP by ADP-Glo reagent based luminescent assay
Measurement: IC50 = 1.415 nM (pChEMBL 8.850000381469727)
Descriptors: MW 615.16, ALogP 5.01, HBA 10, HBD 3, PSA 142.62, QED 0.25
Compound (SMILES): O=C(Cc1ccc2c(c1)CCO2)Nc1cccc(O)c1
InChIKey: HFXDMBQVSKBZRV-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in LPS/nigericin-stimulated PMA-differentiated human THP-1 macrophages assessed as reduction in pyroptosis pretreated with LPS followed by compound treatment for 30 mins then stimulation with nigericin and measured after 3 hrs by MTT assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 269.3, ALogP 2.51, HBA 3, HBD 2, PSA 58.56, QED 0.9
Compound (SMILES): CCC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC1=O
InChIKey: XVUCNEHQKXEOMM-XTJRWQSTSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Inhibition of recombinant biotinylated KRAS G12D mutant (unknown origin) assessed as inhibition of SOS-catalyzed nucleotide exchange preincubated for 60 mins followed by addition of human SOS protein and unlabeled GTP and measured after 60 mins by TR-FRET analysis
Measurement: IC50 > 11110 nM (pChEMBL 4.953999996185303)
Descriptors: MW 1922.28
Compound (SMILES): CN(C(=O)[C@H](Nc1cc(F)cc(Cl)c1)C1CC1)[C@@H]1CCCN(c2ncnc3[nH]ncc23)C1
InChIKey: KAHKVPYOYRTYDM-IEBWSBKVSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) incubated 30 mins by FRET assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 457.94, ALogP 3.46, HBA 6, HBD 2, PSA 90.04, QED 0.59
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](COCc1ccccc1)C(=O)OCCCCCCCCCCCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: IBFWMVFHUVUDHB-WUTSAULDSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 1254.58
Compound (SMILES): Cc1nc(-c2ccccc2Nc2nc(Nc3ccc4c(c3)C(=O)N(C3CC3)C4)ncc2Cl)n[nH]1
InChIKey: ADSBXZMGZWMAQD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human Axl using KKSRGDYMTMQIG as substrate incubated for 40 mins in the presence of [gamma33P]ATP by scintillation counting analysis
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.94, ALogP 4.83, HBA 7, HBD 3, PSA 111.72, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)c1cc2c(F)cccc2[nH]1)C(=O)NN(C[C@H]1CCNC1=O)C(=O)[C@@H](F)Cl
InChIKey: AZMUHUYPUWGKJR-PZPSRYQVSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant full length SARS-CoV-2 3CLpro expressed in Escherichia coli using Ac-Abu-Tle-Leu-Gln-MCA as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured for 6 hrs by multimode plate reader analysis
Measurement: IC50 = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 497.93, ALogP 1.98, HBA 4, HBD 4, PSA 123.4, QED 0.33
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCc2cc(C3CC3NCC3CNC3)ccc21
InChIKey: QRGQPFQPMURFTL-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of N-terminal His/GST-tagged human LSD1 (172 to 852 residues) expressed in expressed in baculovirus infected insect cells using biotinylated H3K4Me2 peptide as substrate by TR-FRET assay
Measurement: IC50 = 62210 nM (pChEMBL 4.210000038146973)
Descriptors: MW 383.52, ALogP 2.1, HBA 4, HBD 2, PSA 61.44, QED 0.8
Compound (SMILES): CN1CCN(C(=O)c2cc3ccc(Oc4cnc(-c5nc(-c6ccc(C(F)(F)F)cc6)no5)cn4)cc3n2C)CC1
InChIKey: IVWGVYANMZGHFP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of STAT3 in human HEK293T cells assessed as inhibition of IL-6 stimulated STAT3 phosphorylation by dual-luciferase reporter assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 563.54, ALogP 4.88, HBA 9, HBD 0, PSA 102.41, QED 0.3
Compound (SMILES): C=CC(=O)NCCNc1ncnc2[nH]cc(C(=O)N3CC(Oc4ccccc4)C3)c12
InChIKey: LHBTYLZUMLEPKN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 92.9 nM (pChEMBL 7.03000020980835)
Descriptors: MW 406.45, ALogP 1.58, HBA 6, HBD 3, PSA 112.24, QED 0.39
Compound (SMILES): CNS(=O)(=O)c1cccc(C(=O)N[C@@H](CCN2[C@@H]3CC[C@H]2C[C@H](n2c(C)nnc2C(C)C)C3)c2cccs2)c1
InChIKey: HXHSUXXDLHROMO-AANQFLQQSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 (unknown origin) expressed in HEK293 cells co-expressing Galpha16 assessed as intracellular calcium change incubated for 15 mins by Fluo-4 AM calcium flux assay
Measurement: IC50 = 31.89 nM (pChEMBL 7.5)
Descriptors: MW 570.79, ALogP 4.41, HBA 8, HBD 2, PSA 109.22, QED 0.37
Compound (SMILES): Cc1cc2ncccc2cc1Nc1ncc2c(n1)n([C@H]1CCN(C3COC3)C1)c(=O)n2C
InChIKey: QOEXHRDRWNBICP-INIZCTEOSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 431.5, ALogP 2.38, HBA 9, HBD 1, PSA 90.1, QED 0.53
Compound (SMILES): COc1ccc(-c2cccc(C(=O)N(C)C)c2)cc1S(=O)(=O)Nc1ccc2c(c1)C(N(C)C(=O)CCc1ccccc1)CCC2
InChIKey: IXCIAEVFRWNKFU-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Agonist activity at OX1R (unknown origin)
Measurement: EC50 = 372 nM (pChEMBL 6.429999828338623)
Descriptors: MW 625.79, ALogP 6.33, HBA 5, HBD 1, PSA 96.02, QED 0.22
Compound (SMILES): O=C(Cn1cnc2cccnc21)N1CCN(c2cccnc2-c2nc3ccccc3[nH]2)CC1
InChIKey: SNKCPHWBRAKKNP-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P49682
Assay: Antagonist activity at recombinant human CXCR3 expressed in human CHO-K1 cells co-expressing Galpha15 incubated for 10 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 438.5, ALogP 2.72, HBA 7, HBD 1, PSA 95.83, QED 0.46
Compound (SMILES): OC1(Cc2cn(-c3ccc(Cl)c(C(F)(F)F)c3Cl)nn2)COC1
InChIKey: YIOMDUBWWASMPT-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 368.14, ALogP 2.9, HBA 5, HBD 1, PSA 60.17, QED 0.91
Compound (SMILES): NC(=S)N/N=C/c1cccc(-c2ccc(C(=O)O)cc2)c1
InChIKey: OFVWKCJKTFQHMY-RQZCQDPDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS CoV-2 main protease using DABCYL-KTSAVLQSGFRKM-E(EDANS)-NH2 as substrate preincubated for 30 mins followed by substrate addition and measured after 20 mins
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 299.36, ALogP 2.22, HBA 3, HBD 3, PSA 87.71, QED 0.46
Compound (SMILES): Cc1ccnc(NC(=O)c2ccsc2NC(=O)c2ccc(S(=O)(=O)N3CCCCC3)cc2)n1
InChIKey: FMPUVQISHJVXTC-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 485.59, ALogP 3.53, HBA 7, HBD 2, PSA 121.36, QED 0.55
Compound (SMILES): COc1ccc(-c2cc(C)c(Oc3cc(N)nc(Nc4ccc(C#N)cc4)n3)c(C)c2)cc1
InChIKey: UAOBOAVWQJVCLW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using oligo(dT)16 as primer measured after 40 mins by picogreen-dye based spectrofluorometric analysis
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 437.5, ALogP 5.76, HBA 7, HBD 2, PSA 106.08, QED 0.39
Compound (SMILES): Cc1nc2cnc3ccc(-c4cnc(N)nc4)cc3c2n1-c1ccc(F)cc1
InChIKey: WRZJWDKMFQMSHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of N-terminal FLAG-tagged recombinant human mTOR (1362 to end residue) using ULight-4EBP1 peptide as substrate incubated for 30 mins in presence of ATP by Lance ultra assay
Measurement: IC50 = 62.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 370.39, ALogP 4.06, HBA 6, HBD 1, PSA 82.51, QED 0.51
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3c(Cl)ccnc3C)cc2F)c1=O
InChIKey: OIFTVPMDTTWOSI-JTQLQIEISA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of His fused human DHODH expressed in Escherichia coli using DHO as substrate by DCIP absorbance based colorimetry assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 518.86, ALogP 3.02, HBA 9, HBD 2, PSA 124.16, QED 0.46
Compound (SMILES): CC(C)(c1ccccc1)c1cccc(NS(C)(=O)=O)c1
InChIKey: CWPFSIZJHUVRGK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22199
Assay: Displacement of [3H]-aldosterone from rat mineralocorticoid receptor incubated overnight by liquid scintillation counting analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 289.4, ALogP 3.38, HBA 2, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): CC(=O)Nc1nccc(-c2sc(CCCN)nc2-c2cccc(NS(=O)(=O)c3cc(F)ccc3F)c2F)n1
InChIKey: VTXWTYCPNBXZFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of N-terminal His-tagged human recombinant B-Raf V600E mutant (448 to 723 residues) expressed in Escherichia coli BL21 (DE3) by Lanthascreen assay
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 562.6, ALogP 4.33, HBA 8, HBD 3, PSA 139.96, QED 0.28
Compound (SMILES): Nc1nc(NCCOc2cccc(Cl)c2Cl)nc(NCCc2c[nH]c3ccccc23)n1
InChIKey: XEZKYOPQXMSHAV-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 HEK293 cells incubated for 1 hr by microbeta plate reader analysis
Measurement: Ki = 1188 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.35, ALogP 4.39, HBA 7, HBD 4, PSA 113.77, QED 0.28
Compound (SMILES): Cn1cc(C#N)c2cc(NC(=O)c3cc(=O)[nH]cn3)ccc21
InChIKey: SAJWCJUMROQNKZ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate incubated for 15 mins followed by substrate addition by spectrophotometric analysis
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 293.29, ALogP 1.39, HBA 5, HBD 2, PSA 103.57, QED 0.74
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)N(C)C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO)Cc1cccc(C(=O)Nc2sc3c(c2C(=O)c2cnn(-c4ccc(Cl)c(C(F)(F)F)c4)c2)CCC(C)(C)C3)c1
InChIKey: PHIKQSIJKVZVDY-AVHSHDBASA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 991.57, ALogP 5.73, HBA 13, HBD 6, PSA 209, QED 0.05
Compound (SMILES): NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1
InChIKey: PDQXVLDMHVDKTN-XMUXIZPSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOP expressed in CHO-K1 cell membrane incubated for 60 mins by Microscint-counting analysis
Measurement: Ki = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 752.87, ALogP 0.73, HBA 8, HBD 9, PSA 250.63, QED 0.12
Compound (SMILES): CCNNC(=O)c1ccc(Cn2c3ccccc3c3ccccc32)cc1
InChIKey: VIUWHAZNTLZWRS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant HDAC1 (unknown origin) using Boc-Lys(acetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 2 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.43, ALogP 4.1, HBA 3, HBD 2, PSA 46.06, QED 0.54
Compound (SMILES): COc1cc(C(=O)O)ccc1NC(=O)[C@@H]1N[C@@H](CC(C)(C)C)[C@](CNCc2cnc[nH]2)(c2ccc(Cl)cc2F)[C@H]1c1cccc(Cl)c1F
InChIKey: RDDBHCDHHFFBJD-JNHBBQSGSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Displacement of 5-FAM labeled PDI peptide from MDM2 (1 to 118 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 1.5 hrs by fluorescence polarization competition assay
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 700.61, ALogP 6.93, HBA 6, HBD 5, PSA 128.37, QED 0.11
Compound (SMILES): CC(=O)Nc1ccc(Nc2ncnc(N[C@@H](C)C(=O)OC(C)(C)C)n2)cc1
InChIKey: KOARLMNUBAZUHD-NSHDSACASA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P41740
Assay: Agonist activity at NPRC in rat small mesenteric arteries assessed as vasorelaxation by Organ bath assay
Measurement: EC50 = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 372.43, ALogP 2.72, HBA 8, HBD 3, PSA 118.13, QED 0.66
Compound (SMILES): CC12CC3CC(NC(=O)NC4CCN(C(=O)C5CC5)CC4)(CC(C1)c1ccccc13)C2
InChIKey: GHWAEYJHJCBCRR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 421.59, ALogP 4.29, HBA 2, HBD 2, PSA 61.44, QED 0.76
Compound (SMILES): COc1ccc(NC(=O)Cc2ccn(-c3ccc(C#N)c(C(F)(F)F)c3)n2)cc1
InChIKey: FOWLQHZRGULJPS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at androgen receptor (unknown origin) in human LNCap-ARR2PB-eGFP cells by measuring fluorescence intensity measured after 3 days by transcriptional assay
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 400.36, ALogP 3.95, HBA 5, HBD 1, PSA 79.94, QED 0.7
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(SCc3ccccc3)nc3ccccc3c2=O)cc1
InChIKey: BBMUYWDZIIQJMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 451.57, ALogP 3.58, HBA 6, HBD 1, PSA 95.05, QED 0.34
Compound (SMILES): COc1cccc(-c2cccc3c2CCN3C(=O)c2ccc(CNCCO)cc2)n1
InChIKey: LTZCWBQZDPHQAE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of Tag2-PD1/Tag1-PD-L1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 and measured after 2 hrs by HTRF analysis
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 403.48, ALogP 3.04, HBA 5, HBD 2, PSA 74.69, QED 0.59
Compound (SMILES): O=C(O)c1ccc(OCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cc[nH]c2)cc1
InChIKey: NZRBQNXUTCVFCO-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Inverse agonist activity at His6-tagged PPARgamma LBD (unknown origin) assessed as N-terminal biotinylated PGC1a coactivator peptide recruitment in presence of rosiglitazone by TR-FRET assay
Measurement: IC50 = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 462.81, ALogP 6.29, HBA 4, HBD 2, PSA 88.35, QED 0.35
Compound (SMILES): C[C@@H]1CC2=CC(=O)CC[C@@H]2[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]21
InChIKey: YSGQGNQWBLYHPE-CFUSNLFHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Modulation of Androgen receptor (unknown origin)
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 288.43, ALogP 3.74, HBA 2, HBD 1, PSA 37.3, QED 0.74
Compound (SMILES): CC(C)[C@@](C)(O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: KFNMXUHNHJZIRK-KMPIVKRFSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by whole cell patch clamp method
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 430.72, ALogP 7.14, HBA 2, HBD 2, PSA 40.46, QED 0.46
Compound (SMILES): C[C@H](O)[C@@H]1COC(=O)N1c1nc(-c2cnc(N)nc2C(F)(F)F)cc(N2CCOCC2)n1
InChIKey: XFKOXIGTBKSZKN-CABZTGNLSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Displacement of Alexa Fluor labelled Tracer-314 from human N-terminal GST-tagged mTOR incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 1337 nM (pChEMBL 5.869999885559082)
Descriptors: MW 455.4, ALogP 1.08, HBA 10, HBD 2, PSA 139.82, QED 0.69
Compound (SMILES): COc1cc(NC(=O)CSc2nc3ccccc3c(=O)n2CCc2ccc(S(N)(=O)=O)cc2)cc(OC)c1OC
InChIKey: OXNJJQJMUQISOF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human CA2 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 25.4 nM (pChEMBL 7.590000152587891)
Descriptors: MW 584.68, ALogP 3.04, HBA 10, HBD 2, PSA 151.84, QED 0.2
Compound (SMILES): CCC(CC)CN1CCN(C(=O)Nc2cc(Oc3ccc(F)cc3)cc(Oc3ccc(C(=O)OC)cc3)c2)CC1
InChIKey: HXFQNSKRLWNDBE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 549.64, ALogP 6.78, HBA 6, HBD 1, PSA 80.34, QED 0.28
Compound (SMILES): Cc1cc(/C=C/C(=O)c2ccc(NC(=O)c3ccc(CN4C(=O)c5ccccc5C4=O)cc3)cc2)cc(C)c1C
InChIKey: ZTAXUVNUGCXGDB-LICLKQGHSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 in human MCF7 cells using TMB as substrate incubated for 2 hrs by ELISA analysis
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 528.61, ALogP 6.56, HBA 4, HBD 1, PSA 83.55, QED 0.17
Compound (SMILES): Nc1nnc(NC2CCN(c3ccc(NC(=O)CCc4cn(Cc5ccc(C(F)(F)F)cc5)nn4)nn3)CC2)s1
InChIKey: FOTHCBLLGUAJKS-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 573.61, ALogP 3.22, HBA 12, HBD 3, PSA 152.66, QED 0.27
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2NC(=O)c2cccc(SC)c2)n1
InChIKey: LWBNMHXGWKPIKB-UHFFFAOYSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of Ca2+/ CAM stimulated human AC1 activity expressed in AC3 and AC6-knockout HEK293 cells assessed as A23187 stimulated cAMP accumulation incubated for 30 mins followed by A2318 stimulation in presence of IBMX for 1 hr by HTRF assay
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 369.45, ALogP 2.8, HBA 6, HBD 2, PSA 92.67, QED 0.67
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC23CC4CC(Cl)(CC(C2)c2ccccc24)C3)CC1
InChIKey: VSEJRWVMRCLIOX-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using Nonfluorescent Cyano(6-methoxy-naphthalen-2-yl)methyl trans-[(3-phenyloxiran-2-yl)methyl] carbonate as substrate incubated for 5 mins
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 429.99, ALogP 4.26, HBA 2, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): CCN(Cc1cc2c(=O)n(CCC#N)ccc2s1)c1ccc(F)cc1
InChIKey: IPSTVGXQHSJGDS-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulator activity at GluN1a/GluN2A (unknown origin) expressed in CHO cells in presence of glutamate by Ca2+ influx assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 355.44, ALogP 4.14, HBA 5, HBD 0, PSA 49.03, QED 0.67
Compound (SMILES): CN1CCN(C(=O)COc2ccc3cc(Oc4ccc(C(F)(F)F)cn4)ccc3n2)CC1
InChIKey: WYFVLMHLYJWYJP-UHFFFAOYSA-N
Target: Sodium channel protein type 7 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q01118
Assay: Inhibition of recombinant human Nav 1.7 expressed in HEK293F cells incubated for 3 mins by FRET based membrane potential assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 446.43, ALogP 3.59, HBA 6, HBD 0, PSA 67.79, QED 0.6
Compound (SMILES): CNC(=O)c1ccc(Oc2cc(NC(=O)N3CCN(Cc4ccc(F)cc4)CC3)cc(Oc3ccc(F)cc3)c2)cc1
InChIKey: JEFMBVGLEOZFLA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to S1PR2 (unknown origin) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd > 1000 nM (pChEMBL 6)
Descriptors: MW 572.61, ALogP 6.26, HBA 5, HBD 2, PSA 83.14, QED 0.26
Compound (SMILES): O=c1nc2n(c3c1CN(Cc1ccccc1)CC3)CCN2CC1CC1
InChIKey: KFMRURTXALYZOR-UHFFFAOYSA-N
Target: ATP-dependent Clp protease proteolytic subunit, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q16740
Assay: Agonist activity at human CLpP (57 to 277 amino acids) expressed in Escherichia coli using fluorogenic peptide AC-WLA-AMC as substrate incubated for 10 mins by fluorescence based assay
Measurement: EC50 = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 336.44, ALogP 2.03, HBA 5, HBD 0, PSA 41.37, QED 0.86
Compound (SMILES): O=C1NC(c2ccccc2Cl)Nc2cccc(Cl)c21
InChIKey: SXLHCJHVONYIBN-UHFFFAOYSA-N
Target: Protein polybromo-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U86
Assay: Inhibition of biotinylated histone H3K14 (1 to 20 residues) peptide binding to His6-tagged recombinant human PBRM1 BD2 transfected in Escherichia coli BL21 (DE3) incubated for 30 mins by Alphascreen assay
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 293.15, ALogP 3.85, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): CCc1c(-c2csc(N3CCNCC3C(=O)NC(CO)CO)n2)[nH]c(C)c1C(C)=O
InChIKey: OHGZRFBKZRICMV-UHFFFAOYSA-N
Target: Bromodomain adjacent to zinc finger domain protein 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIF9
Assay: Inhibition of His6-tagged BAZ2A (unknown origin) (1796 to 1899 residues) using H3K(Ac)14 substrate by AlphaScreen assay
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 435.55, ALogP 0.46, HBA 8, HBD 5, PSA 130.58, QED 0.38
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OFJJVBRFSMTJFZ-XEBLDHIMSA-N
Target: Melanoma-associated antigen 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P43358
Assay: Inhibition of Eu-W1024 streptavidin-labeled MAGEA4 (unknown origin) expressed in Escherichia coli BL21-(DE3) incubated for 30 to 60 mins by LANCE TR-FRET assay
Measurement: IC50 = 190.14 nM (pChEMBL 6.71999979019165)
Descriptors: MW 1261.43
Compound (SMILES): COc1cc2nccc(Oc3ccc(Nc4nn(C)cc4C(=O)NC4CCOCC4)cc3F)c2cc1OC
InChIKey: RZLZUSFYTPVJRX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of recombinant AXL (unknown origin) using poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 119.7 nM (pChEMBL 6.920000076293945)
Descriptors: MW 521.55, ALogP 4.57, HBA 9, HBD 2, PSA 108.76, QED 0.35
Compound (SMILES): Cc1nc(N2CCC3(CC2)CO[C@@H](C)[C@H]3N)c(C(F)(F)F)c(=O)n1-c1cccc(Cl)c1Cl
InChIKey: LCXRXVJQHMVRDX-APPDUMDISA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of N-terminal his6-tagged wild type recombinant human SHP2 (1 to 597 residues) expressed in Escherichia coli BL21 (DE3) cells using fluorogenic 6,8-difluoro-4-methylumbelliferyl phosphate as substrate pretreated for 30 mins followed by substrate addition and measured after 1 hr by fluorescence assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 491.34, ALogP 4.2, HBA 6, HBD 1, PSA 73.38, QED 0.68
Compound (SMILES): CC(=O)NC(CCCCNC(=S)NCCC(=O)O)C(=O)Nc1cccc(O)c1
InChIKey: VMPSCDQHMYODPT-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of GST-tagged SIRT5 (unknown origin) incubated for 10 mins by HPLC based analysis
Measurement: IC50 < 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 410.5, ALogP 0.94, HBA 5, HBD 6, PSA 139.79, QED 0.23
Compound (SMILES): COc1ccc(-n2c(-c3cccnc3)nc3ccccc3c2=O)cc1
InChIKey: YZWLCEKFESZIAK-UHFFFAOYSA-N
Target: Glucose-6-phosphate 1-dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: P11413
Assay: Inhibition of human C-terminal His tagged G6PD overexpressed in Escherichia coli BL21
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.36, ALogP 3.46, HBA 5, HBD 0, PSA 57.01, QED 0.58
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)/C(=C/C1CCN(Cc3ccccc3)CC1)CC2
InChIKey: MYMDFTQHFOQKQH-KGENOOAVSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of AChE in mouse cerebral cortex using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 180 secs by Ellman's spectrophotometric method
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 427.57, ALogP 4.22, HBA 5, HBD 0, PSA 55.84, QED 0.72
Compound (SMILES): CC(C)(O)[C@@H]1CCN(c2cnc(C(F)(F)F)c(NC(=O)c3cccc(-c4cnn(C5CCC5)c4)n3)c2)C1
InChIKey: MFHHFNYSUNIIMQ-QGZVFWFLSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST20 tagged truncated LRRK2 G2019S mutant assessed as substrate phosphorylation preincubated for 15 mins followed by substrate addition and measured after 90 mins using fluorescein-labeled LRRK2tide as substrate in presence of ATP by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 514.55, ALogP 4.93, HBA 7, HBD 2, PSA 96.17, QED 0.48
Compound (SMILES): C=CC(=O)N1CCC[C@@H](Nc2n[nH]c3ccc(O[C@H](C)c4c(Cl)cncc4Cl)cc23)C1
InChIKey: WIJCYIUIRRKOSY-ZIAGYGMSSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of N-terminal 6His-tagged FGFR4 (unknown orgin) (445 to 753 residues) expressed in Rosetta (NEB) cells using Tyr 04 peptide as substrate incubated for 1 hr in presence of 150 uM ATP by FRET based Z'-LYTE assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 460.37, ALogP 4.99, HBA 5, HBD 2, PSA 83.14, QED 0.51
Compound (SMILES): COc1cc(/C=C/c2cc(=O)oc3c2ccc2oc(-c4cccc(Cl)c4)cc23)cc(OC)c1
InChIKey: PPHKMHMVYFIODG-VOTSOKGWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 30 mins by Ellman's method
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 458.9, ALogP 7.05, HBA 5, HBD 0, PSA 61.81, QED 0.26
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(-c3ccsc3)cc2Cl)[C@H]1NC(C)=O
InChIKey: ZBODECNZYYNPIT-RBZQAINGSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of Influenza A virus A/PR/8/1934 (H1N1) neuraminidase using MUNANA as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by fluorescence based microplate reader method
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 491.05, ALogP 5.02, HBA 5, HBD 3, PSA 87.66, QED 0.43
Compound (SMILES): NC1CCN(Cc2cccc(-c3[nH]c4cc(F)cc5c4c3CCNC5=O)c2)CC1
InChIKey: FNXYFOFBZPBUFN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human PARP1 using NAD+ as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 392.48, ALogP 3.18, HBA 3, HBD 3, PSA 74.15, QED 0.64