lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CC)C(=O)C(c1ccccc1)N(C)C1CCN(CCCc2ccccc2)CC1
InChIKey: WYOKWPWDBSLOMK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H]-(+)-PTZ from S1R (unknown origin) assessed as inhibition constant by radioligand binding assay
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 421.63, ALogP 4.63, HBA 3, HBD 0, PSA 26.79, QED 0.56
Compound (SMILES): Cc1cc(Oc2cnn(C)c2)cc(C(=O)Nc2nc(C)cs2)n1
InChIKey: BXYVHNOOFXNUKI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human mGlu5 expressed in HEK293-A assessed as inhibition of glutamate induced-calcium mobilization preincubated for 140 sec followed by glutamate addition at EC20 concentration for 125 sec and measured after 90 sec addition of glutamate at EC80 concentration by by Fluo-4 AM dye based fluorescence assay
Measurement: IC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 329.39, ALogP 2.93, HBA 7, HBD 1, PSA 81.93, QED 0.8
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)COCCOCCOCCNC(=O)CCCOc2ccc(CCc3nc4cc(-c5c(C)noc5C)ccc4n3CCN3CCOCC3)cc2)C(C)(C)C)cc1
InChIKey: GXMCESPPAVLXME-NSONYEDRSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 1134.41
Compound (SMILES): Nc1nccc(-c2c[nH]c3ccc(-c4ccccc4F)cc23)n1
InChIKey: DSZVMTDOKKKKPT-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 > 14 nM (pChEMBL 7.854000091552734)
Descriptors: MW 304.33, ALogP 4.01, HBA 3, HBD 2, PSA 67.59, QED 0.59
Compound (SMILES): NC(=O)C1Cc2cc(Cl)ccc2-n2c(nnc2N2CCN(c3cccc(Cl)c3)CC2)C1
InChIKey: ZNFKGVSTYPFDFM-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 457.37, ALogP 3.1, HBA 6, HBD 1, PSA 80.28, QED 0.65
Compound (SMILES): CCCN(C)c1ccc2cc(C(=O)NS(=O)(=O)c3ccccc3-c3ccccc3)oc2c1
InChIKey: TXLVVCCITHCIFQ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 751 nM (pChEMBL 6.119999885559082)
Descriptors: MW 448.54, ALogP 5.06, HBA 5, HBD 1, PSA 79.62, QED 0.43
Compound (SMILES): O=C(O)c1cc(F)c2nc(N3[C@@H]4CC[C@@H]3CC(OCc3c(-c5ccccc5OC(F)(F)F)noc3C3CC3)C4)sc2c1
InChIKey: VYLOOGHLKSNNEK-IAGOWNOFSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at FXR (unknown origin)
Measurement: EC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 603.59, ALogP 7.28, HBA 8, HBD 1, PSA 97.92, QED 0.21
Compound (SMILES): COc1ccc([C@@H]2CN(C3CCCC3)C[C@@]2(F)C(=O)N2CC[C@@H](c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)C2)cc1
InChIKey: FNFQTMYZYRQSTR-TULZKRFDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 631.71, ALogP 6.08, HBA 5, HBD 1, PSA 73.32, QED 0.37
Compound (SMILES): C[C@@H]1CN(C(=O)C(=O)Nc2cnc(N)c(C3CC3)c2)[C@@H](c2ccccc2)CN1C(=O)C1(C(F)(F)F)CC1
InChIKey: XZXPQUGGIMEAGL-FOIQADDNSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 515.54, ALogP 3.62, HBA 5, HBD 2, PSA 108.63, QED 0.61
Compound (SMILES): O=[N+]([O-])c1ccc(NC(=S)Nc2ccc(F)cc2)cc1
InChIKey: DCHDDGFSAIIAQK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of MAO-B (unknown origin)
Measurement: IC50 = 6060 nM (pChEMBL 5.21999979019165)
Descriptors: MW 291.31, ALogP 3.54, HBA 3, HBD 2, PSA 67.2, QED 0.51
Compound (SMILES): Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H](C)c3ncccn3)ccc2nc1N
InChIKey: QRZCNKOBDDQUAP-OAHLLOKOSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5/MEP50 (unknown origin) preincubated with compound for 24 hrs in presence of SAM and MTA followed by Histone H4 (1-21)-Lys(Biotin) peptide addition and measured after 2 hrs by MTase-Glo reagent based assay
Measurement: Ki < 0.1 nM (pChEMBL 10)
Descriptors: MW 466.47, ALogP 4.73, HBA 6, HBD 1, PSA 97.89, QED 0.46
Compound (SMILES): O=[N+]([O-])c1cnc(N(Cc2ccccc2)C2CCS(=O)(=O)C2)nc1Cl
InChIKey: RGBGAZXQKDTAAR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of human Pin1 extracted from Escherichia coli BL21 (DE3) cells using TAMRA labelled Bth-(D-Thr(PO3H2))-Pip-Nal-NH2 peptide probe as substrate by fluorescence polarization assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 382.83, ALogP 2.23, HBA 7, HBD 0, PSA 106.3, QED 0.44
Compound (SMILES): CC1(N)CCN(c2nc3ncc(Sc4ccnc(N)c4Cl)nc3s2)CC1
InChIKey: TXXFVRYBSUUVLT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of H2N-LN(pY)IDLDLV-(dPEG80) LST(pY)-ASINFQK-amide-activated SHP2 (unknown origin) using DiFMUP as substrate incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 861.7 nM (pChEMBL 6.070000171661377)
Descriptors: MW 407.96, ALogP 3.19, HBA 9, HBD 2, PSA 106.84, QED 0.68
Compound (SMILES): CCCCNNC(=O)CCCCn1c2cc3c(cc2c2[nH]c(=O)c4ccccc4c21)OCO3
InChIKey: XXQSVVCDJGQLDJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 448.52, ALogP 3.96, HBA 6, HBD 3, PSA 97.38, QED 0.27
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(N5CCC(N6CCN(C(=O)CCCCCNc7cccc8c7C(=O)N(C7CCC(=O)NC7=O)C8=O)CC6)CC5)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: FBKQLGLTCOQRSV-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET (unknown origin) preincubated for 10 mins followed by substrate/ATP addition measured after 30 mins by HTRF assay
Measurement: IC50 = 0.329 nM (pChEMBL 9.479999542236328)
Descriptors: MW 974.14, ALogP 4.32, HBA 16, HBD 2, PSA 204.95, QED 0.11
Compound (SMILES): NC(=O)Nc1cc(-c2cccc(F)c2)sc1C(=O)Nc1ccccc1
InChIKey: MTXRCKPBBXGPKA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O95819
Assay: Inhibition of MAP4K4 (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 355.39, ALogP 4.3, HBA 3, HBD 3, PSA 84.22, QED 0.65
Compound (SMILES): O=C(O)CNC(=O)c1ncc(-c2cc(-c3cccc(Cl)c3)no2)cc1O
InChIKey: LXJZOEXMNSUCFH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2629 nM (pChEMBL 5.579999923706055)
Descriptors: MW 373.75, ALogP 2.58, HBA 6, HBD 3, PSA 125.55, QED 0.63
Compound (SMILES): CC1C/C(=C\c2ccc(-c3ccc(Cl)c(C(F)(F)F)c3)s2)c2nc3ccccc3c(C(=O)O)c2C1
InChIKey: SGZSFGWVDOHDFZ-FOWTUZBSSA-N
Target: Signal peptidase I (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00803
Assay: Binding affinity to recombinant 6His-tagged Escherichia coli LepB (77 to 324 residues) extracted from Escherichia coli BL21 (DE3) cells assessed as dissociation constant by MST analysis
Measurement: Kd = 13600 nM (pChEMBL 4.869999885559082)
Descriptors: MW 513.97, ALogP 8.46, HBA 3, HBD 1, PSA 50.19, QED 0.3
Compound (SMILES): O=C1NCCOc2ccc(CNCC3(c4ccc(C=C5CCSCC5)s4)CCC3)cc21
InChIKey: QSCVBXMOOXREPA-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of ACTH-induced cAMP accumulation measured after 70 mins incubation by fluorescence analysis
Measurement: EC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 454.66, ALogP 4.99, HBA 5, HBD 2, PSA 50.36, QED 0.65
Compound (SMILES): O=C(O)c1csc(-c2cccc(O)c2)n1
InChIKey: PJBROFATYWROMQ-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 221.24, ALogP 2.21, HBA 4, HBD 2, PSA 70.42, QED 0.82
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(cnn5C(C)C(=O)N4)c3)CC2)c(Cl)n1
InChIKey: BXDKFVTUIFIWLK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 453.93, ALogP 2.28, HBA 7, HBD 2, PSA 95.39, QED 0.59
Compound (SMILES): CCC(C)(O)C#Cc1ccc2[nH]nc(-c3ccnc(N)n3)c2c1
InChIKey: SMHFZVJQOGZSSQ-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 307.36, ALogP 2.11, HBA 5, HBD 3, PSA 100.71, QED 0.63
Compound (SMILES): Cc1c(F)c(N)cc(C(=O)Nc2cc(-c3ccc(C(=O)NCc4ccc(/C=C/C(=O)NO)cc4)cc3)ccc2N2CCN(C)CC2)c1Cl
InChIKey: TXIAHXDYUQKLLV-VGOFMYFVSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) by fluorescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 671.17, ALogP 5.49, HBA 7, HBD 5, PSA 140.03, QED 0.07
Compound (SMILES): Cc1cc(C)c(O)c(C(=O)c2cc(Br)c(Br)[nH]2)c1
InChIKey: ZCRXOFBDQKKYSW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii Dihydrofolate reductase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 373.04, ALogP 4.09, HBA 2, HBD 2, PSA 53.09, QED 0.78
Compound (SMILES): CN(C(=O)[C@@H](NC(=O)C(F)(F)F)C1CC1)[C@@H](CSCc1ccccc1)C(=O)N1C[C@]2(C[C@H]1C#N)C(=O)Nc1ccccc12
InChIKey: BMMSHFZZXQMOMR-STNJGYHGSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of 6His-tagged SARS-CoV-2 3CLpro using Dabcyl-KNSTLQSGLRKE-Edans as substrate preincubated for 60 mins followed by substrate addition by FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 613.66, ALogP 3.22, HBA 6, HBD 2, PSA 122.61, QED 0.45
Compound (SMILES): Cn1cnnc1[C@@H](c1cccc(-n2cc(Br)c3cc(CN4CC[C@@H](F)C4)[nH]c3c2=O)c1)C1CCC1
InChIKey: LAAXLXLHAXVOQV-WZONZLPQSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Displacement of fluorescent tracer from CBL-B (36 to 427 residues) (unknown origin) preincubated for 15 mins followed by fluorescent tracer addition and measured after 1 hr by HTRF method
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 539.45, ALogP 4.69, HBA 6, HBD 1, PSA 71.74, QED 0.39
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cc(-c2cccs2)cc(-c2cccs2)c1
InChIKey: ZAVPEIUYXNKVAV-GOSISDBHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease (PLpro) by FRET analysis
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 473.67, ALogP 6.33, HBA 5, HBD 3, PSA 53.16, QED 0.29
Compound (SMILES): COC(=O)c1cc(OC)c(OC)cc1NC(=O)C1CO1
InChIKey: OEMWEMLKEXSJNW-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant PDI (unknown origin) preincubated for 1 hrs followed by bovine insulin addition and measured after 80 mins by absorbance based reductase assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 281.26, ALogP 0.83, HBA 6, HBD 1, PSA 86.39, QED 0.64
Compound (SMILES): CC#Cc1ccc2c(c1)N(C)C(=O)C(C(=O)Nc1cn(Cc3ccccc3)cn1)CC2
InChIKey: DWPYAYVYHSTXSX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human RIPK1 by ADP-Glo kinase assay
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 412.49, ALogP 3.47, HBA 4, HBD 1, PSA 67.23, QED 0.53
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#Cc2ccccc2)cc1)NC1CC1
InChIKey: LWCCHINQKBWHPG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 467.48, ALogP 4.56, HBA 5, HBD 3, PSA 109, QED 0.36
Compound (SMILES): Cc1ccc(NC(=O)Nc2ccc(Cc3cc(C)nc4onc(N)c34)cc2)cc1
InChIKey: GREUWYBHDIIZBT-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 = 1281.59 nM (pChEMBL 5.889999866485596)
Descriptors: MW 387.44, ALogP 4.66, HBA 5, HBD 3, PSA 106.07, QED 0.47
Compound (SMILES): CC1(C)CNC(=O)c2ccc(-c3nc(Nc4ccc(CS(C)(=O)=O)cc4)ncc3Cl)cc21
InChIKey: XQHGEVUJHGTDGF-UHFFFAOYSA-N
Target: CDK9/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of N-terminal GST-tagged recombinant full-length wildtype human CDK9/Cyclin K extracted from baculovirus infected Sf9 cells using RNA polymerase CTD peptide as substrate preincubated for 30 mins followed by substrate and ATP addition and measured after 30 mins by ADP-Glo reagent based assay
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 470.98, ALogP 4.11, HBA 6, HBD 2, PSA 101.05, QED 0.58
Compound (SMILES): CCOC(=O)c1nn(-c2ccnc(N[C@@H]3CCCN(C(=O)N(C)C)C3)n2)cc1/C=C/c1ccccc1
InChIKey: YAUGFWQSGMQFLR-JNCYCUAHSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3 (unknown origin) using ATF as substrate in presence of [gamma-33P]ATP incubated for 40 mins by scintillation counter analysis
Measurement: IC50 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 489.58, ALogP 3.57, HBA 8, HBD 1, PSA 105.48, QED 0.51
Compound (SMILES): O=C(NO)c1ccc(CN2C(=O)C3=C(CCN(Cc4cccc(C(F)(F)F)c4Cl)C3)N3CCN=C23)cc1
InChIKey: DWGUJHVAYONZDN-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) incubated for 30 mins by fluorometric analysis
Measurement: IC50 = 60.06 nM (pChEMBL 7.21999979019165)
Descriptors: MW 533.94, ALogP 3.65, HBA 6, HBD 2, PSA 88.48, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2cnn3c(NCCOCCO)cc(-c4ccccc4)nc23)cc1
InChIKey: OTTRQEVICZXSNJ-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 2339 nM (pChEMBL 5.630000114440918)
Descriptors: MW 467.55, ALogP 2.86, HBA 8, HBD 3, PSA 117.85, QED 0.31
Compound (SMILES): O=C1C[C@H]2Cc3ccccc3N2C(=O)c2cncc(c2)/C=C/CCCCCOC(=O)[C@@H](Cc2ccc(Cl)c(Cl)c2)N1
InChIKey: XRSBGCHLABMNAS-BQDGSLJHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N/C terminal SARS-CoV-2 main protease extracted from Escherichia coli using EDANS-VNSTLQSGLRK-(Dabcyl)M as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by fluorescence based analysis
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 592.52, ALogP 6.21, HBA 5, HBD 1, PSA 88.6, QED 0.36
Compound (SMILES): OC1(c2csc(-c3c(Cl)cccc3Cl)n2)COC1
InChIKey: JQMZRTNEZVWLHM-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Inhibition of [3H]HOPCA binding to CaMKIIalpha in rat brain cortical membrane assessed as inhibition constant incubated for 1 hrs by TopCount NXT microplate scintillation counter analysis
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.18, ALogP 3.33, HBA 4, HBD 1, PSA 42.35, QED 0.92
Compound (SMILES): COc1cn(Cc2cccc(-c3ccc(N)nc3)c2)c(=O)cc1-c1cc(Cl)ccc1C(F)F
InChIKey: KVRGVYPYAOOOKM-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human FXIa using p-Glu-Pro-Arg-pNA.HCl as substrate incubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 467.9, ALogP 5.81, HBA 5, HBD 1, PSA 70.14, QED 0.39
Compound (SMILES): CCCNNC(=O)c1ccc(Cn2c3ccccc3c3c(-c4ccccn4)nc4ccccc4c32)cc1
InChIKey: SAWJBDKOKXSARH-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 micro plate reader analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 485.59, ALogP 6.1, HBA 5, HBD 2, PSA 71.84, QED 0.21
Compound (SMILES): O=C1CCc2cccc(Oc3nc(Nc4ccc(N5CCN(C(=S)SCCCN6CCOCC6)CC5)cc4)ncc3C(F)(F)F)c21
InChIKey: NEGJJUZTNLUJIX-UHFFFAOYSA-N
Target: Focal adhesion kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q05397
Assay: Inhibition of FAK (unknown origin)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 672.8, ALogP 6.02, HBA 10, HBD 1, PSA 83.06, QED 0.21
Compound (SMILES): O=C(O)C(Cc1ccccc1)(OCc1n[nH]c2cc(-c3nn(Cc4ccccc4)c4ncc(Cl)cc34)ccc12)C(=O)O
InChIKey: UAUBOBPEVATBGE-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human recombinant CD73 by malachite green phosphate assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 582.02, ALogP 5.34, HBA 7, HBD 3, PSA 143.22, QED 0.18
Compound (SMILES): Cc1c(-c2cccc3c(CCCOc4cccc5ccccc45)c(C(=O)O)n(C)c23)c(COc2ccccc2)nn1C
InChIKey: GTHMWZRSBJANMH-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 559.67, ALogP 7.33, HBA 6, HBD 1, PSA 78.51, QED 0.18
Compound (SMILES): CCCCn1c2c(c3ccccc31)CCN(C(=O)CCCCCCC(=O)NO)C2
InChIKey: XOAYKMXYKZFIQS-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 399.54, ALogP 4.17, HBA 4, HBD 2, PSA 74.57, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)Nc1cc(-c2ccc(C(=O)N[C@@H](CO)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1
InChIKey: JOXKZYYJDVJPRD-NRFANRHFSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 562.98, ALogP 5.13, HBA 5, HBD 4, PSA 120.42, QED 0.32
Compound (SMILES): CCOC(=O)c1ncn2c1c(C)c(C(=O)NCCOCCOCCNC(=O)c1c(C)c3c(C(=O)OCC)ncn3c3ccccc13)c1ccccc12
InChIKey: QQOPGTOAAWVVGW-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]flumazenil from human recombinant alpha1-beta3-gamma2 GABAA receptors expressed in mouse LTK- cells incubated for 1 hr by liquid scintillation counter analysis
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 708.77, ALogP 4.45, HBA 12, HBD 2, PSA 163.86, QED 0.12
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)CNC(=O)[C@H](Cc2ccccc2)N(C)C(=O)CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)N(C)C(=O)[C@H](CO)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2ccccc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C(C)C)NC1=O
InChIKey: MJLFTLNUSHPCTO-ZHGWMNQNSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of human TrkA assessed as beta-galactosidase activity pretreated with NGF followed by enzyme addition and measured after 180 mins by pathhunter assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 2290.55
Compound (SMILES): O=C(COc1ccc(-c2oc3cc(O)c(C(=O)O)cc3c2C#CC2CCCCC2)cc1)NC1CC1
InChIKey: CWLGJFGHMNMWDL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of PTPN22 (unknown origin) using pNPP as substrate incubated for 60 mins by spectrophotometry
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 473.53, ALogP 5.09, HBA 5, HBD 3, PSA 109, QED 0.43
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5occc5c4)cc3F)sc3c2CCOC3)cc1
InChIKey: YMDQBPXTDCAFBQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43116
Assay: Antagonist activity at EP2 receptor (unknown origin) expressed in HEK293 cells preincubated for 30 mins followed by PGE2 stimulation by GloSensor cAMP assay
Measurement: IC50 = 259.35 nM (pChEMBL 6.590000152587891)
Descriptors: MW 541.6, ALogP 6.59, HBA 5, HBD 2, PSA 88.77, QED 0.24
Compound (SMILES): COc1cc2c(cc1Nc1nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(Cl)c[nH]c3n1)CN(C)CC2
InChIKey: SMCMUQWEMOWSRD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) using MBP as substrate incubated for 60 mins in presence of ATP by ADP-Glo assay
Measurement: IC50 = 272.4 nM (pChEMBL 6.570000171661377)
Descriptors: MW 542.07, ALogP 4.35, HBA 8, HBD 3, PSA 115.48, QED 0.32
Compound (SMILES): Clc1ccc2c(c1)CC1(Cc3nnc(C4CCN(c5cccc6c5COC6)CC4)n3-2)OCCO1
InChIKey: NXVJWZYASJUIEQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human vasopressin V1a receptor expressed in human 1321N1 cells assessed as inhibition constant
Measurement: Ki = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 478.98, ALogP 4.18, HBA 7, HBD 0, PSA 61.64, QED 0.55
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2ccccc2NS(=O)(=O)c2ccc(OC(F)(F)F)cc2)c1
InChIKey: BWQOXUJZBYBTGH-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 19900 nM (pChEMBL 4.699999809265137)
Descriptors: MW 464.47, ALogP 5.26, HBA 4, HBD 2, PSA 84.5, QED 0.52
Compound (SMILES): CCC(c1cn(-c2cn[nH]c2)nn1)n1cc(OC)c(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: RJGWDGUUIJWPCS-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 379 nM (pChEMBL 6.420000076293945)
Descriptors: MW 512.36, ALogP 3.71, HBA 10, HBD 1, PSA 121.33, QED 0.35
Compound (SMILES): NC(=O)c1ccc(-c2cccc3c2NC(=O)/C3=C\c2ccnc3ccccc23)cc1
InChIKey: CQQDKHSUURMJRU-STZFKDTASA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 289.6 nM (pChEMBL 6.539999961853027)
Descriptors: MW 391.43, ALogP 4.49, HBA 3, HBD 2, PSA 85.08, QED 0.5
Compound (SMILES): CCn1c(CO)nn(-c2cc3c(cc2F)C(=O)N(c2c(F)cccc2Cl)CN3C(C)C)c1=O
InChIKey: KPOBVOKGFFFTDV-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human DHODH by DCIP dye based assay
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 477.9, ALogP 3.31, HBA 7, HBD 1, PSA 83.6, QED 0.61
Compound (SMILES): Cc1cc(Cl)cc(-c2cc(-c3cnc(C(=O)NCC(=O)O)c(O)c3)on2)c1
InChIKey: LRSQGGBEHYIEPH-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Binding affinity to PHD2 (181 to 462 residues) (unknown origin) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 387.78, ALogP 2.89, HBA 6, HBD 3, PSA 125.55, QED 0.61
Compound (SMILES): O=C(NNC(=S)Nc1ccc(Cl)cc1)c1ccc(Nc2ncnc3c2cnn3-c2cccc(F)c2)cc1
InChIKey: TZDRNPHJDCLGHT-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 preincubated for 1 hr followed by substrate addition and measured after 1.5 to 2 hrs by ELISA analysis
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 532.99, ALogP 4.98, HBA 7, HBD 4, PSA 108.79, QED 0.19
Compound (SMILES): COc1cc(C)c2cc(C(=O)NS(=O)(=O)c3ccc(C)cc3)oc2c1
InChIKey: ZGIIFQVVDVTVNY-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of his-tagged human recombinant KAT6A (194 to 810 residues) expressed in baculovirus-infected Sf9 insect cells using H4-derived peptide as substrate incubated for 40 mins in presence of AcCoA by TR-FRET assay
Measurement: IC50 = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 359.4, ALogP 3.18, HBA 5, HBD 1, PSA 85.61, QED 0.77
Compound (SMILES): C=CCNC(=O)COC(=O)/C=C(\C)CCC=C(C)C
InChIKey: FHHXQGPLWKWWJI-JLHYYAGUSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Agonist activity at recombinant human TRPV1 transfected in HEK293 cells assessed as increase in intracellular Ca2+ influx by Fluo-4 NW Ca2+ dye based microfluorometric calcium flux assay
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 265.35, ALogP 2.52, HBA 3, HBD 1, PSA 55.4, QED 0.42
Compound (SMILES): C=C1C2=C(C(=O)N1OC)[C@H](O)[C@@](C)(O)[C@@H](CCCCC)O2
InChIKey: PQXBZFLVJGBOAD-DGFSRKRXSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6-induced STAT3 phosphorylation at Tyr705 in human HeLa cells by Western blot analysis
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 297.35, ALogP 1.25, HBA 5, HBD 2, PSA 79.23, QED 0.75
Compound (SMILES): O=c1c(N2CCC2)nc2cnc(-c3cnc4cccnn34)cc2n1Cc1ccccc1
InChIKey: PPZAOFVSJHNVEH-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of FLAG/8His-tagged Nuak1 (unknown origin) extracted from baculovirus infected insect cells using ChkTide as substrate preincubated for 30 mins followed by substrate/ATP addition measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 409.45, ALogP 2.76, HBA 8, HBD 0, PSA 81.21, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Oc2ccnc(NC(=O)N3CC(O)C3)c2)c(F)c1)c1cn(-c2cccnc2)nn1
InChIKey: NBXCFKVBKPLSNP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 ITD mutant (unknown origin) preincubated for 10 mins followed by addition of peptide solution by caliper mobility shift assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 490.46, ALogP 2.45, HBA 9, HBD 3, PSA 147.39, QED 0.37
Compound (SMILES): CCn1ccc2c([C@](C)(O)c3cnc(C(F)(F)F)c(Cl)c3)n(C)nc2c1=O
InChIKey: GJUBNNHMAPSYKV-MRXNPFEDSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: Q08210
Assay: Inhibition of N-terminal His6-tagged recombinant Plasmodium falciparum DHODH (158 to 569 residues) N-terminally truncated soluble domain extracted from Escherichia coli phage resistant BL21-DE3 using CoQD/DHA/DCIP as substrates
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 400.79, ALogP 3.08, HBA 6, HBD 1, PSA 72.94, QED 0.73
Compound (SMILES): CCN(CC)C(=O)c1cncc(-c2ccc(C(=O)N[C@@H](COC(C)(C)C)C(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)c1
InChIKey: DHVROYGVBHYZEW-SANMLTNESA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of wild type Bcr-Abl (unknown origin) using Abltide as substrate incubated for 1 hr by luminescence based ADP-glo assay
Measurement: IC50 = 5.46 nM (pChEMBL 8.260000228881836)
Descriptors: MW 619.08, ALogP 6.46, HBA 5, HBD 2, PSA 100.63, QED 0.27
Compound (SMILES): CC(C)(C)N1C[C@@H](c2ccc(F)cc2)[C@](F)(C(=O)N2CCC(c3ccc(C(F)(F)F)cc3N3CCC(C(=O)O)CC3)CC2)C1
InChIKey: HEQWTLPBEYOCEA-UCGGBYDDSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human MC1R expressed in HEK293 cells assessed as alpha-MSH-induced cAMP production incubated for 30 mins by fluorescence based assay
Measurement: EC50 = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 621.69, ALogP 6.46, HBA 4, HBD 1, PSA 64.09, QED 0.39
Compound (SMILES): Cc1cc(Cc2ccc(NC(=O)Nc3cccc(C(C)(C)C)c3)cc2)c2c(N)noc2n1
InChIKey: QSIYKWSCESSUTD-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type FLT3 (unknown origin) using Abltide as substrate incubated for 30 mins in presence of ATP by luminescence based ADP-Glo kinase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.52, ALogP 5.65, HBA 5, HBD 3, PSA 106.07, QED 0.39
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3ccccc3n(Cc3ccc(OC(F)(F)F)cc3)c2cn1
InChIKey: JIFWLHDELJPHRE-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 11440 nM (pChEMBL 4.940000057220459)
Descriptors: MW 476.46, ALogP 5.46, HBA 5, HBD 1, PSA 69.04, QED 0.35
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H]1COCc2cn(nn2)CCCC[C@H](N)C(=O)N[C@@H](Cc2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C(=O)N1)C(=O)O
InChIKey: BQRCPCPMHQWFLE-PZUMMJQFSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of human recombinant MMP-13 catalytic domain extracted from Escherichia coli BL21 (DE3) cells
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 762.74, ALogP 0.15, HBA 12, HBD 7, PSA 249.12, QED 0.15
Compound (SMILES): CCn1c(-c2cc(N3CCN(C)CC3)cnc2[C@H](C)OC)c2c3cc(ccc31)-c1csc(n1)C[C@H](NC(=O)[C@H]1CCO1)C(=O)N1CCC[C@H](N1)C(=O)OCC(C)(C)C2
InChIKey: PUEAZJVUNATKNO-GXPOIIOUSA-N
Target: Peptidyl-prolyl cis-trans isomerase A (SINGLE PROTEIN), Homo sapiens
UniProt: P62937
Assay: Binding affinity to Avi-tagged Cyclophilin A (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 813.04, ALogP 4.74, HBA 13, HBD 2, PSA 143.39, QED 0.25
Compound (SMILES): c1ccc(-c2ccccc2-c2ccccc2NCCCn2ccnc2)cc1
InChIKey: SOMZBAGZZBTDIE-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of glutaminyl cyclase (unknown origin) using H-Gln-AMC as substrate incubated for 60 mins at pH 7.0 HEPES buffer by fluorescence-based assay method
Measurement: IC50 = 29730 nM (pChEMBL 4.53000020980835)
Descriptors: MW 353.47, ALogP 5.72, HBA 3, HBD 1, PSA 29.85, QED 0.43
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)CO2
InChIKey: UPMVDATXWHFFSC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of recombinant AKR1C1 (unknown origin) Escherichia coli BL21 (DE3) pLysS using S-tetralol assessed as inhibition of NADP+ dependent oxidation of substrate measured after 10 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 359.38, ALogP 2.5, HBA 5, HBD 1, PSA 89.21, QED 0.88
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@H](C)C2CCCC2)n1
InChIKey: WQHSJQGNFMZVGY-GFCCVEGCSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 315.42, ALogP 2.82, HBA 5, HBD 2, PSA 75.6, QED 0.89
Compound (SMILES): CC(=O)N1CCC2(CC1)CC(=O)c1ccc(-c3nc(Nc4ccc(CN5CCN(C)CC5)cn4)ncc3F)cc1O2
InChIKey: JFSGNRYISQPLHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) incubated for 60 mins in presence of ATP by plate reader based analysis
Measurement: IC50 = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 559.65, ALogP 3.52, HBA 9, HBD 1, PSA 103.79, QED 0.5
Compound (SMILES): O=c1oc2cc(O)ccc2c2ccc(OCc3ccccc3C(F)(F)F)cc12
InChIKey: PIGGIWVXOAKKBN-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using cAMP/cGMP as substrate preincubated with compound for 30 mins followed by substrate addition and measured after 20 mins by ELISA
Measurement: IC50 = 28840 nM (pChEMBL 4.539999961853027)
Descriptors: MW 386.32, ALogP 5.25, HBA 4, HBD 1, PSA 59.67, QED 0.39
Compound (SMILES): Cc1nn(-c2ccc(N)nc2)c(C)c1-c1cc(N2CC3CCC(C2)O3)nc2c(-c3ccn[nH]3)cnn12
InChIKey: QSWBJXXZKOGWNF-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of ATR (unknown origin) assessed as reduction in p53 phosphorylation level incubated for 30 mins by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 482.55, ALogP 2.93, HBA 10, HBD 2, PSA 128.07, QED 0.4
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2ccccc2C(C)C)cc1
InChIKey: ZROYOGDCXUTSFM-UHFFFAOYSA-N
Target: Sodium-dependent organic anion transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q3KNW5
Assay: Inhibition of C-terminal GFP-fused human SOAT transfected in Flp-In-T-REx-HEK293 cells assessed as inhibition of [3H]DHEAS transport preincubated for 5 mins followed by [3H]DHEAS addition and measured after 10 mins by liquid scintillation counting analysis
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 408.52, ALogP 5.17, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): COc1cn([C@H](Cc2ccccc2)c2cn(-c3ccc(C(=O)O)cc3)nn2)c(=O)cc1-c1cc(Cl)ccc1-n1cc(C(F)(F)F)nn1
InChIKey: BHLRKIWHCPZELB-HHHXNRCGSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 662.03, ALogP 5.89, HBA 10, HBD 1, PSA 129.95, QED 0.2
Compound (SMILES): COc1ccc2c(OCc3nnc4ncc(-c5ccc(F)cc5)nn34)ccnc2c1
InChIKey: IFRMJPGKRHSRTI-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 60 mins by ELISA analysis
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 402.39, ALogP 3.46, HBA 8, HBD 0, PSA 87.32, QED 0.44
Compound (SMILES): CSc1ccc(COc2nc(N)nc3[nH]cnc23)cc1
InChIKey: HDKOULGQONRQIP-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of full length pin1 (unknown origin) expressed in Escherichia coli
Measurement: IC50 = 828.6 nM (pChEMBL 6.079999923706055)
Descriptors: MW 287.35, ALogP 2.24, HBA 6, HBD 2, PSA 89.71, QED 0.72
Compound (SMILES): C=CC(=O)N1CCN(c2ncc3ncnc(Nc4ccc(Oc5ccn6ncnc6c5)c(C)c4)c3n2)CC1
InChIKey: KXUBSQUYDKKQTR-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human wild type HER2 using PolyEY as substrate pre-incubated for 30 mins followed by substrate addition and measured for 60 mins by spectrophotometric analysis
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 508.55, ALogP 3.14, HBA 11, HBD 1, PSA 126.56, QED 0.34
Compound (SMILES): N#CC(C#N)=C1C(=O)Nc2c(Br)cc(Br)cc21
InChIKey: REJQQVNRZCZSDJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 recombinant GST-tagged nsp15 endonuclease activity using 5'-6-FAM-AArUAA-lowa Black FQ-3' as substrate assessed as cleavage of substrate measured every 2 min for 1 hrs by FRET-based Nsp15 EndoU assay
Measurement: IC50 = 53500 nM (pChEMBL 4.269999980926514)
Descriptors: MW 352.97, ALogP 2.96, HBA 3, HBD 1, PSA 76.68, QED 0.58
Compound (SMILES): CCn1ccc(-c2cc(-c3cnn(CCOC)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)n1
InChIKey: CVYNSTUALRIRLA-HSZRJFAPSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Binding affinity to SARS-CoV-2 Main protease assessed as inhibition constant by SPR analysis
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 544.7, ALogP 4.82, HBA 8, HBD 1, PSA 86.44, QED 0.26
Compound (SMILES): O=C(O)c1cn(-c2cccc(OC(F)(F)F)c2)c(=O)n(Cc2cccc(C(F)(F)F)c2)c1=O
InChIKey: KCTJMDGGWPOHON-UHFFFAOYSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Inhibition of human recombinant chymase using Abz-HPFHL-Lys(Dnp)-NH2 as substrate by fluorescence based analysis
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 474.31, ALogP 3.66, HBA 6, HBD 1, PSA 90.53, QED 0.57
Compound (SMILES): COc1cc(NC(=O)Nc2cccc(Sc3ncc(N4CCC(C)(N)CC4)nc3N)c2Cl)cc(OC)c1
InChIKey: QJNKWHFAIOWUCS-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of SHP2 (unknown origin) using DiFMUP as substrate incubated for 0.5 hrs followed by substrate addition and measured after 20 mins by microplate reader analysis
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 544.08, ALogP 4.84, HBA 9, HBD 4, PSA 140.65, QED 0.33
Compound (SMILES): Cc1cn(C)nc1Nc1cc2cc(-c3cnnn3C)nc(N)c2cn1
InChIKey: PWVRTSVJGQTRIW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 335.38, ALogP 1.79, HBA 9, HBD 2, PSA 112.36, QED 0.59
Compound (SMILES): C=CC(=O)N(c1ccc(O[C@@H]2CC[C@@H](N)C2)cc1)[C@@H](CC(C)(C)O)c1ccc(Cl)cc1
InChIKey: MLSRDYFENLVUSM-PTUXOGIPSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL1 (unknown origin) by FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 442.99, ALogP 5.02, HBA 4, HBD 2, PSA 75.79, QED 0.56
Compound (SMILES): Cc1cc(F)ccc1-c1ccc2c(c1NC(=O)NS(=O)(=O)c1cc(C(C)(C)O)co1)CCC2
InChIKey: QFQFHOZVSBWARH-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA-differentiated human THP-1 cells assessed as reduction in LPS/MSU-induced IL-1beta secretion preincubated with LPS for 3 hrs followed by compound addition for 30 mins prior to MSU addition and measured after 4 hrs by ELISA method
Measurement: IC50 = 564 nM (pChEMBL 6.25)
Descriptors: MW 472.54, ALogP 4.62, HBA 5, HBD 3, PSA 108.64, QED 0.5
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOCCOc2cnc3c(C4CCN(C(=O)c5ccc(OC(F)(F)F)cc5)CC4)ncnc3c2)C(C)(C)C)cc1
InChIKey: HMXPOJGLAJVACD-PZBUJYQLSA-N
Target: Von Hippel-Lindau disease tumor suppressor/Elongin B/Elongin C (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15369
Assay: Binding affinity to VHL/Elongin C/Elogin B (unknown origin) incubated for 90 mins by FRET assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 991.1, ALogP 5.99, HBA 14, HBD 3, PSA 207.53, QED 0.08
Compound (SMILES): Cc1ccc(N2CCN(C)CC2)cc1C(=O)NC1(c2cccc3ccccc23)CC1
InChIKey: HIRFZDVJWSSKSB-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 399.54, ALogP 4.32, HBA 3, HBD 1, PSA 35.58, QED 0.71
Compound (SMILES): N#CCCN(C(=O)CCl)c1ccc2c(c1)OCCN2CC(=O)NCCCCCCCC(=O)Nc1ccc(C(=O)NCCCCCCC(=O)NO)cc1.O=C(O)C(F)(F)F
InChIKey: NVXOXNOFALEMQD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant HDAC1 using ZMAL (Z-(Ac)Lys-AMC) as substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 740.3, ALogP 4.65, HBA 9, HBD 5, PSA 193.2, QED 0.05
Compound (SMILES): O=C(NCc1cccnc1)c1cc2c3ccccc3n(Cc3cc(F)c(F)c(F)c3)c2cn1
InChIKey: ZANRGCVDBUFXGR-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.43, ALogP 4.98, HBA 4, HBD 1, PSA 59.81, QED 0.39
Compound (SMILES): NC(=S)c1cccc(-c2cn(C3CCOCC3)c3c(Cl)c(CNC(=O)C4CC5(CCN(CCOCc6cncs6)CC5)C4)ccc23)c1
InChIKey: BRYHRVLKEMAODO-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase ASH1L (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR48
Assay: Inhibition of ASH1L SET domain (2046 to 2330 residues)(unknown origin) incubated for 1 hr by FP assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 692.35, ALogP 6.73, HBA 8, HBD 2, PSA 94.64, QED 0.13
Compound (SMILES): C[C@H](N)C(=O)N[C@H](C(=O)O)[C@H](CN)CCCB(O)O
InChIKey: STURZHROGMNIIG-FXQIFTODSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of recombinant human Arg1 extracted from Escherichia coli incubated for 30 mins by Ellman's method
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 275.11
Compound (SMILES): CNCCN1CC2(CCOCC2)c2ccc(Nc3ccc(-c4cnc5cc(F)ccn45)c4c3C(=O)NC4)nc21
InChIKey: YLSFPSADRKFVTR-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of N-terminal DYKDDDDK tagged human HPK1 (1 to 346 residues) expressed in Sf21 cells preincubated for 10 mins followed by fluorescein PKC addition and measured after 90 mins by plate reader assay
Measurement: IC50 = 6.46 nM (pChEMBL 8.1899995803833)
Descriptors: MW 527.6, ALogP 3.61, HBA 8, HBD 3, PSA 95.82, QED 0.35
Compound (SMILES): O=C(COc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)NCCOCCOCCOCCOCCNC(=O)c1ccc(O[C@H]2CC[C@H](NC(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)cc1
InChIKey: STGMSTZSBJPAMZ-YRLQYNNYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human recombinant sEH using fluorogenic substrate
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 970.95, ALogP 3.49, HBA 14, HBD 5, PSA 247.49, QED 0.06
Compound (SMILES): COc1c(C)c(O)c(C)c(O)c1C(=O)[C@@H]1CC=C(CCC=C(C)C)C[C@H]1c1ccccc1
InChIKey: NDZMOXYPYAVMQI-PKTZIBPZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Binding affinity to human recombinant PTP1B (1 to 322 residues) extracted from Escherichia coli assessed as inhibition constant using p-nitrophenyl phosphate as substrate preincubated for 2 mins followed by substrate addition and measured after 15 mins by absorbance based analysis
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 434.58, ALogP 6.77, HBA 4, HBD 2, PSA 66.76, QED 0.37
Compound (SMILES): CCC(c1cn(-c2cn[nH]c2)nn1)n1cnc(-c2cc(Cl)ccc2-n2cc(Cl)nn2)cc1=O
InChIKey: OTNFQYMFVVMNKN-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human Factor XIa using Boc-Glu(OBzl)-Ala-Arg-AMC assessed as AMC release preincubated for 15 mins followed by substrate addition and measured after 10 mins by microplate fluorescence reader analysis
Measurement: IC50 = 6550 nM (pChEMBL 5.179999828338623)
Descriptors: MW 483.32, ALogP 3.1, HBA 10, HBD 1, PSA 124.99, QED 0.39
Compound (SMILES): COc1cc2c(cc1OC)CN1CCc3cc(NC(=O)NCc4ccc(OC(F)F)cc4)ccc3C1C2
InChIKey: UMCUGJSUBKYWFI-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of male C57BL/6J mouse brain sEH assessed as quantity of 14,15-DHET level measured after 15 mins incubation by HPLC-MS analysis
Measurement: IC50 = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 509.55, ALogP 5.28, HBA 5, HBD 2, PSA 72.06, QED 0.45
Compound (SMILES): O=C(NO)c1ccc(CN2c3ccccc3SC[C@H]3CCCC[C@H]32)cc1
InChIKey: KTYOMZVQQNFXAA-QZTJIDSGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 368.5, ALogP 4.48, HBA 4, HBD 2, PSA 52.57, QED 0.62
Compound (SMILES): O=C(NCc1ccccn1)c1cc2c3ccccc3n(Cc3ccc(Cl)cc3)c2cn1
InChIKey: OVUNPYCWUGOATL-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NTG7
Assay: Inhibition of full length N-terminal his-tagged SIRT3 (unknown origin) deacetylation activity expressed in Escherichia coli BL21 (DE3) using RHKK-Ac-AMC as substrate incubated for 2 hrs by FDL analysis relative to control
Measurement: IC50 = 13410 nM (pChEMBL 4.869999885559082)
Descriptors: MW 426.91, ALogP 5.22, HBA 4, HBD 1, PSA 59.81, QED 0.42