lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCNNC(=O)c1cnc(NCc2cc(Cl)ccc2Cl)nc1
InChIKey: FSFFUICWESENQM-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Inhibition of recombinant human HDAC3 using p53 (Ac-RHKK(Acetyl)-AMC) as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence based analysis
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 354.24, ALogP 3.04, HBA 5, HBD 3, PSA 78.94, QED 0.53
Compound (SMILES): O=C(O)/C=C1\CCCc2cc(F)ccc2C1O
InChIKey: SMHGSIGUNOSQTJ-VQHVLOKHSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11275
Assay: Displacement of [3H]NCS-382 from CaMK2alpha in rat brain cortical membrane homogenates measured after 1 hr by TopCount scintillation counting method
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 236.24, ALogP 2.21, HBA 2, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): O=C(O)c1cccc(-c2nc(Cc3c[nH]c4ccccc34)nnc2-c2ccccc2)c1
InChIKey: XVHICOALSFDFKB-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 406.45, ALogP 4.98, HBA 4, HBD 2, PSA 91.76, QED 0.43
Compound (SMILES): COCCn1c(=O)n(C)c2cnc3ccc(-c4ccc(NC(=O)N5CCC(N)CC5)cc4)cc3c21
InChIKey: XJNWLGOKMSEIOT-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin) by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 474.57, ALogP 3.16, HBA 7, HBD 2, PSA 107.41, QED 0.46
Compound (SMILES): Fc1ccc2c(Cc3nnc(Cc4c[nH]c5cc(F)ccc45)n3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: VGAIZXCXOWVPIB-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 = 639.7 nM (pChEMBL 6.190000057220459)
Descriptors: MW 471.52, ALogP 5.06, HBA 4, HBD 3, PSA 90.97, QED 0.29
Compound (SMILES): O=c1ccn([C@@H]2O[C@H](COCc3cn(C(c4cccc(OC(F)(F)C(F)F)c4)P(=O)([O-])[O-])nn3)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+]
InChIKey: UZIXZDUINLFVTF-SADSOMEESA-L
Target: Beta-galactoside alpha-2,6-sialyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15907
Assay: Inhibition of recombinant human ST6Gal I incubated for 1 hrs in the presence of CMP-Neu5Ac as donor and LacNAc as acceptor by luminescence based CMP-Glo assay
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 611.4, ALogP -0.07, HBA 12, HBD 5, PSA 211.25, QED 0.14
Compound (SMILES): Cc1cnc(Nc2ccc(NS(C)(=O)=O)cc2)nc1Nc1ccc2oc(=O)[nH]c2c1
InChIKey: OETJLMXDHPTVQB-UHFFFAOYSA-N
Target: JAK3/JAK1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P52333
Assay: Inhibition of JAK1/JAK3 in human primary T-cells assessed as reduction of IL-2 stimulated STAT5 phosphorylation preincubated for 1 hr followed by IL-2 stimulation for 15 mins by FACS method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 426.46, ALogP 3.08, HBA 8, HBD 4, PSA 142.01, QED 0.37
Compound (SMILES): Cn1cc(-c2cnc3ccc(CCn4nc(-c5cccc([N+](=O)[O-])c5)ccc4=O)cc3c2)cn1
InChIKey: CLULHEURWZPEMA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of N-terminal His/SUMO tagged wild type human c-Met (1038 to 1346 residues) transfected in Escherichia coli using Tyr06 peptide as substrate incubated for 1 hr in presence of ATP by FRET-based Z'-Lyte assay
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 452.47, ALogP 4.01, HBA 8, HBD 0, PSA 108.74, QED 0.28
Compound (SMILES): CC(C)Oc1c(O)cc(O)c2c(=O)cc(-c3ccc(N4CCCNCC4)cc3)oc12
InChIKey: LTROMTAIDJZSLK-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P40818
Assay: Inhibition of N-terminal His6-tagged USP8 (unknown origin) catalytic domain (734 to 1110 residues) expressed in Escherichia coli BL21 (DE3) cells assessed as deubiquitinating activity using ubiquitin-rhodamine -110 as substrate incubated for 30 mins followed by substrate addition measured after 30 mins by ubiquitin-rhodamine-110 based fluorometric assay
Measurement: IC50 = 24500 nM (pChEMBL 4.610000133514404)
Descriptors: MW 410.47, ALogP 3.46, HBA 7, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): COc1cc(/C=C/c2ccc(OCCCCCCC(=O)NO)cc2)cc(OC)c1
InChIKey: BKAQLWBLTMZOOO-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using RHKK(Ac)AMC fluorogenic peptide as substrate by fluorescence assay
Measurement: IC50 = 683 nM (pChEMBL 6.170000076293945)
Descriptors: MW 399.49, ALogP 4.71, HBA 5, HBD 2, PSA 77.02, QED 0.23
Compound (SMILES): Cc1ccccc1Cc1cc(=O)n2nc(Nc3c4c(cc5c3CCC5)CCC4)nc2[nH]1
InChIKey: NSFNAEJDADBITE-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome in LPS-pretreated PBMC (unknown origin) assessed as reduction in IL-1beta release pretreated for 30 mins followed by ATP stimulated and measured after 1 hr by ELISA
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 411.51, ALogP 4.04, HBA 5, HBD 2, PSA 75.08, QED 0.53
Compound (SMILES): Nc1nc(Nc2ccc3c(c2)CC[C@@H](N2CCCC2)CC3)nn1-c1cc2c(nn1)CCCc1ccccc1-2
InChIKey: AQPXEKITRIKQTD-DEOSSOPVSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of AXL (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 506.66, ALogP 4.88, HBA 8, HBD 2, PSA 97.78, QED 0.38
Compound (SMILES): CC(C)(Sc1nc2cnccc2n1Cc1ccc(Br)c2ccccc12)C(=O)O
InChIKey: IXLDKOFFZDBZLY-UHFFFAOYSA-N
Target: Solute carrier family 22 member 12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96S37
Assay: Inhibition of human URAT1 mediated 14C-uric acid uptake expressed in HEK293 cells using 14C-uric acid as substrate incubated for 30 mins by liquid scintillation counter
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 456.37, ALogP 5.35, HBA 5, HBD 1, PSA 68.01, QED 0.41
Compound (SMILES): COc1cccc(Cn2cc(COc3ccccc3C=O)nn2)c1
InChIKey: BQZDVGDKJQZLFF-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XO assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured for 2 mins by spectrophotometry
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 323.35, ALogP 2.73, HBA 6, HBD 0, PSA 66.24, QED 0.63
Compound (SMILES): Nc1ncc(-c2cc(N3CCOCC3)nc(N3C(=O)O[C@@H]4COC[C@@H]43)n2)c(C(F)(F)F)n1
InChIKey: BPIKMMDBFJECAI-NWDGAFQWSA-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 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.38, ALogP 1.1, HBA 10, HBD 1, PSA 128.82, QED 0.72
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2)CSCc2cccc(n2)CSC[C@@H](C(=O)N[C@@H](CO)C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: GLPRMNLJUJBDMJ-MDKUUQCZSA-N
Target: Kallikrein-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P49862
Assay: Inhibition of C-terminal poly-His-tagged human recombinant KLK7 (30 to 253 residues) transfected in CHO cells assessed as inhibition constant using KHLY-pNA as fluorogenic substrate incubated for 30 mins by fluorescence plate reader assay
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 988.2, ALogP -1.18, HBA 15, HBD 12, PSA 326.61, QED 0.11
Compound (SMILES): COc1cc2nc(NCCCCCN(C)C)nc(NC3CCN(Cc4ccccc4)CC3)c2cc1OC
InChIKey: VUDCYLLEDSGQEA-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Binding affinity to human LSD1/CoREST assessed as dissociation constant by competitive fluorescence polarization assay
Measurement: Kd = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 506.7, ALogP 4.87, HBA 8, HBD 2, PSA 74.78, QED 0.32
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](S)CCN1C(=O)N(C)C(C)(C)C1=O)C(C)(C)C
InChIKey: GTXSRFUZSLTDFX-ARFHVFGLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP-1 (unknown origin)
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.68, ALogP 1.16, HBA 6, HBD 4, PSA 127.92, QED 0.26
Compound (SMILES): COc1cc([C@@H](C)C(=O)N2CC[C@@]3(CCc4cc(-c5nnn(C)n5)c(C)nc4N3)C2)nc(C)n1
InChIKey: GFYRXEAVMQZSPK-ZLOXQWCVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-[Nle4-D-phe7]-alpha-MSH from to human MC4R expressed in CHO cells incubated for 2 hrs by liquid scintillation counting method
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 463.55, ALogP 1.82, HBA 10, HBD 1, PSA 123.84, QED 0.62
Compound (SMILES): CC1(C)[C@H](C(=O)OCc2ccccc2)N2C(=O)[C@@H](NC(=O)COc3ccccc3)[C@H]2[S@@+]1[O-]
InChIKey: UASFRRMYZFFFDN-LKFYFCQJSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using ALNDFSNSGSDVLYQPPQTSITSAVLQ/SGFRKMAFPS-NH2 as substrate preincubated for 45 to 75 mins followed by substrate addition measured after 6 mins by SPE-MS inhibition assay
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 456.52, ALogP 1.37, HBA 6, HBD 1, PSA 108, QED 0.38
Compound (SMILES): FC(F)(F)c1cc(NC[C@@H]2CCCCN2)c2cn[nH]c2c1
InChIKey: GRCKDKAZGRUCFA-JTQLQIEISA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 8050 nM (pChEMBL 5.090000152587891)
Descriptors: MW 298.31, ALogP 3.14, HBA 3, HBD 3, PSA 52.74, QED 0.82
Compound (SMILES): CC(C)(C)c1ccc(NC(=O)Cn2sc3cc(F)ccc3c2=O)cc1
InChIKey: BHSWGSHVFIJOMJ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 main protease using Mca-AVLQSGFRK(Dnp)K as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured every 30 secs for 10 mins by fluorescence based analysis
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 358.44, ALogP 4.14, HBA 4, HBD 1, PSA 51.1, QED 0.76
Compound (SMILES): COc1cnc(C(=O)Nc2ccc(F)c([C@@]3(C)N=C(N)[C@](C)(S(C)(=O)=O)C[C@@H]3F)c2)cn1
InChIKey: LBDXTUOLTFFSGJ-CWFSZBLJSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 467.5, ALogP 1.99, HBA 8, HBD 2, PSA 136.63, QED 0.69
Compound (SMILES): CC(C)(C)c1ccc(COc2ccc(-c3ncc(C(=O)O)cn3)cc2C#N)cc1
InChIKey: MKGUIZJCTXCEOO-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 = 99 nM (pChEMBL 7)
Descriptors: MW 387.44, ALogP 4.59, HBA 5, HBD 1, PSA 96.1, QED 0.69
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCC2CC1[C@H](N1CCCC1)C2
InChIKey: ZOMLWEGVNXSCIQ-ZCDVPAHGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 367.32, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1cccc([C@@H]2NC(=O)[C@H](c3ccccc3)NC(=O)[C@H](NC(=O)[C@@H](N)Cc3c(C)cc(O)cc3C)CCCCNC(=O)C[C@@H](C(N)=O)NC2=O)c1
InChIKey: DPUGUUOFLQDLKX-LNAXGRFASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOP expressed in CHO cells by calcium mobilization assay
Measurement: EC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 713.84, ALogP 1.05, HBA 8, HBD 8, PSA 234.84, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
InChIKey: SAVNTVHVERKVOD-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human plasma kallikrein using H-D-Pro-Phe-Arg-AFC as flurogenic substrate preincubated for 5 mins followed by substrate addition by fluorometer analysis
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 333.4, ALogP 2.15, HBA 4, HBD 3, PSA 96.79, QED 0.48
Compound (SMILES): CCn1c(CO)nn(-c2nc(O[C@@H](C)C(F)(F)F)c(C(=O)Nc3ccncc3Cl)cc2F)c1=O
InChIKey: FMAWCVLMGQPNPF-VIFPVBQESA-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 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 504.83, ALogP 2.71, HBA 9, HBD 2, PSA 124.16, QED 0.47
Compound (SMILES): COc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]ccc4c3)c2)cc1
InChIKey: JOXLGJXZOCELTF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 190.7 nM (pChEMBL 6.71999979019165)
Descriptors: MW 371.44, ALogP 4.81, HBA 3, HBD 2, PSA 67.01, QED 0.51
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C
InChIKey: DEQKVKYLBNOPEL-BDEWENLHSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Binding affinity to human GLP-1R expressed in CHO cells coexpressing beta-arrestin-2 incubated for 1 hr by time-resolved fluorescence assay
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 3281.68
Compound (SMILES): Cc1ccncc1N(C)C(=O)c1ccc(-c2ccc(O)cc2)o1
InChIKey: AZHMMIOXUKLKJX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of 17beta-HSD1 in human T47D cells using [3H]E1S as substrate measured after 24 hrs by HPLC analysis
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 308.34, ALogP 3.63, HBA 4, HBD 1, PSA 66.57, QED 0.8
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cccc(N=C=S)c3)nc2n(CCC)c1=O
InChIKey: NGIAPQSZBAVKFO-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]PSB-603 from human adenosine A2B receptor expressed in CHO cell membrane and measured after 0.5 hrs by radioligand displacement assay
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.45, ALogP 3.11, HBA 7, HBD 1, PSA 85.04, QED 0.53
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4[C@H](F)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3O)c(=O)[nH]1
InChIKey: CTQUTJOTERTLRK-NWLMBUBQSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 676.41, ALogP -1.36, HBA 19, HBD 6, PSA 309.42, QED 0.13
Compound (SMILES): CC(C)N1CCC(Nc2nc(Nc3cccc(S(=O)(=O)N4CCN(C)CC4)c3)nc3ccccc23)CC1
InChIKey: YPGVHNBYTQEAID-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human PDE5 using [3H]cGMP as substrate incubated for 10 mins by liquid scintillation counter analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 523.71, ALogP 3.59, HBA 8, HBD 2, PSA 93.7, QED 0.49
Compound (SMILES): N#Cc1cccc(NC(=O)[C@]23ON=C(c4cccnc4)[C@H]2[C@@H]2CC[C@H]3C2)c1
InChIKey: LLJYSBZODNNKOE-HRWHDRTOSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 2181 nM (pChEMBL 5.659999847412109)
Descriptors: MW 358.4, ALogP 3.11, HBA 5, HBD 1, PSA 87.37, QED 0.91
Compound (SMILES): O=C(Nc1ccc2[nH]ncc2c1)[C@]12ON=C(c3cncc(-c4cccc(F)c4)c3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: LSPLLQCDVBRMQC-CDOHHPMZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 412 nM (pChEMBL 6.380000114440918)
Descriptors: MW 467.5, ALogP 4.92, HBA 5, HBD 2, PSA 92.26, QED 0.45
Compound (SMILES): CCCC(=O)n1cnc2c1C(C)(C)C1=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCC(=O)N5CCOCC5)[C@@]4(C)CC[C@@H]3[C@@]1(C)C2
InChIKey: JCTYIKCMZIFNME-UCOYUEEVSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Cricetulus griseus
UniProt: P00347
Assay: Induction of degradation of hamster HMGCR (TM1-8)-GFP (1 to 346 residues) transfected in CHO-7 cells incubated for 16 hrs in sterol-depleted medium by fluorescence based microplate reader assay
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 563.83, ALogP 6.83, HBA 5, HBD 0, PSA 64.43, QED 0.36
Compound (SMILES): O[C@H](CN1[C@@H]2CC[C@H]1C/C(=C/c1ccc(F)cc1)C2)c1ccccc1
InChIKey: QAKIFANVEMXIBS-KWRBWPEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma1 receptor in guinea pig brain membrane by competitive radioligand receptor binding assay
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 337.44, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): COc1ccc(OCC(=O)NCCN2CCN(Cc3ccccc3)CC2)cc1
InChIKey: NQWLATYSYQROLX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE by Ellman's spectrophotometric method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.49, ALogP 2.01, HBA 5, HBD 1, PSA 54.04, QED 0.72
Compound (SMILES): CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(-c4ccc(C(=O)NCCOCCOCC(=O)N[C@H](C(=O)N5C[C@H](O)C[C@H]5C(=O)NCc5ccc(-c6scnc6C)cc5)C(C)(C)C)cc4)cc23)c1F
InChIKey: DLFSXFVGSNSUSC-FGUOTCRGSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin) using MEK1 (K97R) as substrate in presence of [gamma-33P]ATP by radiometric assay
Measurement: IC50 = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 1057.21
Compound (SMILES): O=C(Cc1ccccc1)N[C@H]1C[C@]23CCN(CC4CC4)[C@H](Cc4ccc(O)cc42)[C@]32CC[C@@H]1O2
InChIKey: OHPZSCSFNDIFCZ-NCPANSIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes measured after 2 hrs by microbeta scintillation counting method
Measurement: Ki = 3.81 nM (pChEMBL 8.420000076293945)
Descriptors: MW 458.6, ALogP 3.72, HBA 4, HBD 2, PSA 61.8, QED 0.72
Compound (SMILES): CCCC(CCC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2[nH]c3ccccc3c2C(=O)Nc2ccc(CCCc3ccc(C(=O)O)cc3)cc2)c1.Cl
InChIKey: MBZTYLCRVLUHEX-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b expressed in CHO-K1 cells assessed as reduction in [33P] uptake preincubated with compound for 30 mins followed by [33P]O4 addition and measured after 30 mins by TopCount liquid scintillation counting method
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 801.99, ALogP 8.64, HBA 6, HBD 5, PSA 172.14, QED 0.05
Compound (SMILES): COCCS(=O)(=O)N[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIKey: NOORGTAEHQTNBQ-HZPDHXFCSA-N
Target: eIF-2-alpha kinase GCN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P2K8
Assay: Inhibition of GCN2 (unknown origin)
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 546.45, ALogP 3.03, HBA 9, HBD 2, PSA 123.92, QED 0.35
Compound (SMILES): Cc1cnc2c(C(N)=O)c(N)n(-c3c(C)ccc(O)c3C)c2n1
InChIKey: GZIXIMCOOKWYKX-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal recombinant PKMYT1 (76 to 362 residues) in CCNE1 amplified human FU-OV-1 cells assessed as phosphorylation of CDK1 at Thr14 incubated for 2 hrs by AlphaLisa assay
Measurement: IC50 = 488 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.35, ALogP 1.73, HBA 6, HBD 3, PSA 120.05, QED 0.67
Compound (SMILES): CC1(NC(=O)c2ccc(N)cc2)CCN(CCCOc2ccc(F)cc2)CC1
InChIKey: WQUWWBCURPMEQS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity to rat frontal cortex 5-HT2A assessed as inhibition constant
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 385.48, ALogP 3.46, HBA 4, HBD 2, PSA 67.59, QED 0.57
Compound (SMILES): Fc1cccc(CO[C@H]2CCCN(Cc3ncn4ccccc34)C2)c1
InChIKey: SQSAONUTGOPTOF-SFHVURJKSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 1343.4 nM (pChEMBL 5.869999885559082)
Descriptors: MW 339.41, ALogP 3.65, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): O=C(CCc1ccccc1)O[C@@H]1c2oc(CCc3ccccc3)cc(=O)c2[C@H](O)[C@@H](O)[C@H]1O
InChIKey: ARCLLWUQDJXHSC-WSKLTFMVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-cGMP as substrate incubated for 60 mins by fluorescence polarization method
Measurement: IC50 = 15100 nM (pChEMBL 4.820000171661377)
Descriptors: MW 450.49, ALogP 2.41, HBA 7, HBD 3, PSA 117.2, QED 0.47
Compound (SMILES): Cc1cc2ccc(Cn3c(C(=O)N(C)c4ccccc4)cccc3=O)cc2nc1N
InChIKey: SJNIQXOMVHKJNW-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 methyltransferase activity in human MTAP -/- Calu-6 cells assessed as reduction in SmB SDMA levels measured after 2 days by HTRF based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 398.47, ALogP 3.61, HBA 5, HBD 1, PSA 81.22, QED 0.57
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(C)c1cnc(Nc3ccc4c(c3)NC(=O)CC4)nc1N2C
InChIKey: KSGXCKWTWLSXTD-UHFFFAOYSA-N
Target: NUAK family SNF1-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O60285
Assay: Inhibition of N-terminal GST-tagged wild type human NUAK1 expressed in Escherichia coli DH5alpha incubated for 30 mins in presence of gamma-[32P]ATP by cerenkov counting analysis
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 414.47, ALogP 3.77, HBA 6, HBD 2, PSA 90.46, QED 0.66
Compound (SMILES): N.N.Nc1nc2c(ncn2[C@@H]2O[C@@H]3COP(=O)(O)O[C@H]4C[C@H](n5cnc6c(N)ncnc65)O[C@@H]4COP(=O)(O)O[C@@H]2[C@@H]3F)c(=O)[nH]1
InChIKey: IJRXMMBTHMVWAY-ALZPNJOUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Displacement of radiolabeled [3H]-2',3'-cGAMP from human STING HAQ variant incubated for 2 hrs by scintillation counting method
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 660.41, ALogP -0.34, HBA 18, HBD 5, PSA 289.19, QED 0.17
Compound (SMILES): CC1=C[C@H]2[C@@]3(O)[C@H](C)C[C@]4(OC(=O)Cc5cccc6ccccc56)[C@H]([C@@H]3C=C(CO)C[C@]2(O)C1=O)C4(C)C
InChIKey: LRAINPLMZGHVDY-XJHGEDELSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Displacement of 3H-PDBu from recombinant human PKCgamma incubated for 25 mins by scintillation counter analysis
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 516.63, ALogP 3.91, HBA 6, HBD 3, PSA 104.06, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(-c2ccccc2C(F)(F)F)cc1)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: VANGLXSBMSDVNQ-ZCZXGNTBSA-N
Target: Ephrin type-A receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29317
Assay: Inhibition of EPHA2 (unknown origin) by ITC
Measurement: Kd = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 1525.65
Compound (SMILES): O=C(Nc1scc(-c2ccc(Cl)cc2)c1C(=O)O)c1cc(I)ccc1F
InChIKey: BMSBYHMWAIYJGY-UHFFFAOYSA-N
Target: Anoctamin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5XXA6
Assay: Inhibition of YFP tagged ANO1 (unknown origin) expressed in FRT cells incubated for 24 hrs by fluorescence plate reader assay
Measurement: IC50 = 4490 nM (pChEMBL 5.349999904632568)
Descriptors: MW 501.7, ALogP 5.76, HBA 3, HBD 2, PSA 66.4, QED 0.45
Compound (SMILES): Cc1noc(C)c1-c1ccc2c(c1)C(c1ccccc1)N(CC(=O)N[C@@H](C)c1nc3c(C(N)=O)cccc3[nH]1)C(=O)N2
InChIKey: KDPQFXRDUUVUMM-FQSKIORSSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) using biotinylated NAD+ as substrate by microplate reader method
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 563.62, ALogP 4.75, HBA 6, HBD 4, PSA 159.24, QED 0.22
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)[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: BXSSTCWKLUTVAH-RIXNVFHZSA-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 = 2227.95 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1204.37
Compound (SMILES): Cc1ccc(OCC2CCCCC2)cc1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIKey: QOCJRVAYEVZUCA-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 expressed in CHO cells assessed as increase in calcium level measured by Fluo-4-AM staining based FLIPR assay
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 478.56, ALogP 6.8, HBA 4, HBD 1, PSA 64.99, QED 0.35
Compound (SMILES): CC(CO)OC(=O)c1csc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: YLLRSKUVSVDEEQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase 1 incubated for 15 mins by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 92.6 nM (pChEMBL 7.03000020980835)
Descriptors: MW 357.41, ALogP 1.07, HBA 8, HBD 3, PSA 131.61, QED 0.66
Compound (SMILES): Cc1cc(-c2ccn3nc(N)c(C(=O)NC4CC4)c3n2)cc2c1C(=O)N(CC1CC1)C2
InChIKey: HYZJEDZJBWGLFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) in rhMPC1 stimulated human THP-1 cells assessed as reduction in Akt phosphorylation level at Ser473 residue preincubated for 60 mins followed by rhMCP-1 stimulation and measured after 2 mins by AlphaLisa assay
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 416.49, ALogP 2.54, HBA 6, HBD 2, PSA 105.62, QED 0.66
Compound (SMILES): CCN1C(=O)/C(=N\NC(=O)CNc2ccc(S(N)(=O)=O)cc2)c2ccccc21
InChIKey: IDUYSMYOIJRUIZ-XLNRJJMWSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 401.45, ALogP 0.63, HBA 6, HBD 3, PSA 133.96, QED 0.61
Compound (SMILES): N#Cc1ccc(/N=N/c2cc(-c3ccccc3)ccc2O)cc1C#N
InChIKey: JOJZYTCIWCPKKF-WCWDXBQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 29430 nM (pChEMBL 4.53000020980835)
Descriptors: MW 324.34, ALogP 5.22, HBA 5, HBD 1, PSA 92.53, QED 0.67
Compound (SMILES): Cc1ccc(O)cc1-n1c(N)c(C(=O)NCCO)c2nc3ccccc3nc21
InChIKey: RCQCTGYFWIXDAU-UHFFFAOYSA-N
Target: Membrane-associated tyrosine- and threonine-specific cdc2-inhibitory kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99640
Assay: Inhibition of N-terminal human recombinant PKMYT1 (76 to 362 residues) expressed in Escherichia coli (DE3) RIL preincubated with compound for 15 mins in presence of ATP followed by 1 hr incubation by ADP-glo luminescence assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 377.4, ALogP 1.89, HBA 7, HBD 4, PSA 126.29, QED 0.43
Compound (SMILES): CN1CCN(CCN2C(=O)N(C)C3=C(C(=O)c4ccccc43)C2c2ccc(C(F)(F)F)cc2)CC1
InChIKey: ZTYXAMXMWNGLQI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to human recombinant ERalpha by competitive fluorometric binding assay
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 484.52, ALogP 3.97, HBA 4, HBD 0, PSA 47.1, QED 0.66
Compound (SMILES): CN1CCC(Oc2ccc(NC(=O)c3cc(C(=O)c4c(Cl)ccc(Cl)c4F)c[nH]3)cn2)CC1
InChIKey: QWEABBVOTTUIFF-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.35, ALogP 4.81, HBA 5, HBD 2, PSA 87.32, QED 0.38
Compound (SMILES): c1ccc2c(CCc3nncn3CCCc3c[nH]cn3)c[nH]c2c1
InChIKey: JOMCSQYBKQMEQJ-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 320.4, ALogP 2.9, HBA 4, HBD 2, PSA 75.18, QED 0.55
Compound (SMILES): Clc1cccc(Cn2ccc3c(N4CCC5(COC5)C4)nc4ccccc4c32)c1
InChIKey: PPBOWPNFQJIJOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R stably expressed in HEK293 cells by radioligand binding assay
Measurement: Ki = 1362 nM (pChEMBL 5.869999885559082)
Descriptors: MW 403.91, ALogP 5.12, HBA 4, HBD 0, PSA 30.29, QED 0.48
Compound (SMILES): COc1cccc(C2CCCc3ccccc32)c1
InChIKey: NGEALMXPYCYLNO-UHFFFAOYSA-N
Target: Glucose-induced degradation protein 4 homolog (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IVV7
Assay: Inhibition of GID4 (124 to 289) (unknown origin) expressed in Escherichia coli BL21(DE3) using PGLWKS-FITC peptide by competitive-fluorescence polarization binding assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 238.33, ALogP 4.16, HBA 1, HBD 0, PSA 9.23, QED 0.76
Compound (SMILES): COC(=O)c1ccc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2ccc(C(=O)OC)cc2)cc1
InChIKey: BNWHCDIGZVURMK-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 478.51, ALogP 4.85, HBA 7, HBD 1, PSA 107.06, QED 0.35
Compound (SMILES): N#CCNC(=O)c1ccc(-c2ccnc(Nc3ccc(N4CCC(c5cccs5)CC4)cc3)n2)cc1
InChIKey: YDUZCQDRFRMVDU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of human JAK1 kinase domain
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 494.62, ALogP 5.59, HBA 7, HBD 2, PSA 93.94, QED 0.33
Compound (SMILES): CN1C(=O)N(C[C@H](C(=O)NO)[C@H](CC2CCCC2)C(=O)N2CCCCC2)C(=O)C1(C)C
InChIKey: GFUITADOEPNRML-IRXDYDNUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of MMP-8 (unknown origin)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 436.55, ALogP 1.99, HBA 5, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): Cc1cc(O)c2c(c1)-c1c(-c3ccc(O)cc3)c(=O)oc3c1c-2c(O)c1cccc(O)c13
InChIKey: MDGVUMBTEYCYRW-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using p-nitrophenyl-alpha-D-glucopyranoside as substrate incubated for 10 mins followed by substrate addition and measured after 15 mins by microplate reader analysis
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 424.41, ALogP 5.39, HBA 6, HBD 4, PSA 111.13, QED 0.21
Compound (SMILES): CC1(CCCCN2CCN(c3cccc(OCCF)c3)CC2)C(=O)Nc2ccccc21
InChIKey: BMTOSQYZCKOQEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity to rat 5-HT7 receptor assessed as inhibition constant
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 425.55, ALogP 4.24, HBA 4, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): Cc1cc2c(NS(C)(=O)=O)cccc2n1-c1nc2c(c(NCc3cccc(O)c3)n1)CCC2
InChIKey: UJLMVLKWZYEKFP-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 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 463.56, ALogP 3.91, HBA 7, HBD 3, PSA 109.14, QED 0.4
Compound (SMILES): [2H]C([2H])([2H])NC(=O)c1nnc(NC(=O)C2CC2)cc1Nc1cccc(C(=O)NC2CCC(C(=O)N3CCCC3)CC2)c1OC
InChIKey: BQAJANKWKLSNMM-FIBGUPNXSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 in human Jurkat cells assessed as reduction in IFNalpha induced STAT3 phosphorylation incubated for 24 hrs by HTRF assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 563.66, ALogP 2.85, HBA 8, HBD 4, PSA 154.65, QED 0.36
Compound (SMILES): O=C(NO)c1ccc(Cn2cc(-c3ccc(O)cc3)nc(N3CCOCC3)c2=O)cc1
InChIKey: IQWHQJYZVJIBPR-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.44, ALogP 1.62, HBA 8, HBD 3, PSA 116.92, QED 0.42
Compound (SMILES): O=C1NC(=O)C(N2CCc3c(ncnc3Oc3ccccc3Cl)C2)=C1Cl
InChIKey: FZYUOGSCSKBPLV-UHFFFAOYSA-N
Target: Short transient receptor potential channel 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UL62
Assay: Inhibition of TRPC5 channel (unknown origin) expressed in HEK293 cells assessed as inhibition of EA-evoked Ca2+ entry by measuring reduction in intracellular Ca2+ level by Fluo-4 dye based FLIPR assay
Measurement: IC50 = 654 nM (pChEMBL 6.179999828338623)
Descriptors: MW 391.21, ALogP 2.39, HBA 6, HBD 1, PSA 84.42, QED 0.81
Compound (SMILES): OC[C@@]1(c2cccc(F)c2)NC[C@@H](O)[C@@H]1O
InChIKey: AIOMIFPYWRTSMA-VWYCJHECSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal sucrase assessed as release of p-nitrophenol using p-nitrophenyl glycoside as substrate by spectrometric assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 227.24, ALogP -0.66, HBA 4, HBD 4, PSA 72.72, QED 0.54
Compound (SMILES): O=C(Nc1cccc(F)c1)[C@]12ON=C(c3cccnc3)[C@H]1[C@@H]1CC[C@H]2C1
InChIKey: APKHXXKPOGVWEB-CIEYIMOZSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in Chinese hamster V79 MZh cells using [14C]-deoxycorticosteron as substrate measured after 6 hrs by phosphoimager analysis
Measurement: IC50 = 2842 nM (pChEMBL 5.550000190734863)
Descriptors: MW 351.38, ALogP 3.38, HBA 4, HBD 1, PSA 63.58, QED 0.92
Compound (SMILES): COC(=O)c1ccc(CN(C)C(=O)c2cc(C(C)C)c(O)cc2O)cc1
InChIKey: QAPONZJPUPHUQE-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of His-tagged N-terminal recombinant HSP90alpha (unknown origin) expressed in Escherichia coli BL21 (DE3) incubated for 4 hrs by fluorescence polarization based microplate reader assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 357.41, ALogP 3.28, HBA 5, HBD 2, PSA 87.07, QED 0.8
Compound (SMILES): C[n+]1c2ccccc2c(NCC(=O)CNC(=O)[C@@H](N)Cc2cnc[nH]2)c2oc3ccccc3c21
InChIKey: MRLATRJXRHNJOE-IBGZPJMESA-O
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibition of telomerase (unknown origin) by TRAP-LIG assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 457.51, ALogP 1.95, HBA 6, HBD 4, PSA 129.92, QED 0.26
Compound (SMILES): C=CC(=O)Nc1cc(-c2cc3c(cn2)cc(-c2c(Cl)c(OC)cc(OC)c2Cl)c(=O)n3CC)ccc1N1CCN(CC)CC1
InChIKey: MBGRVTQYUJDPEX-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 636.58, ALogP 6.34, HBA 8, HBD 1, PSA 88.93, QED 0.21
Compound (SMILES): COc1ccc2nc(-c3ccccc3)cc(C(=O)Nc3ccc(S(N)(=O)=O)cc3)c2c1
InChIKey: QCWUMKHBORIBNI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 assessed as inhibition constant incubated for 10 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki = 535.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 433.49, ALogP 3.81, HBA 5, HBD 2, PSA 111.38, QED 0.5
Compound (SMILES): CCN(C)CC(=O)NC12CCC(Cn3nc(C)c4c3CCN(c3cc(C)nc5c3cnn5C)C4)(CC1)CC2
InChIKey: DPBHELMHVHQEEY-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at TLR7 in human PBMC incubated for 3 hrs by TR-FRET assay
Measurement: IC50 < 0.5 nM (pChEMBL 9.300999641418457)
Descriptors: MW 518.71, ALogP 3.51, HBA 8, HBD 1, PSA 84.11, QED 0.52
Compound (SMILES): CC(C)C[C@H](NC(=O)OCC1CN(C(=O)OC(C)(C)C)C1)C(=O)N[C@@H](C[C@H]1CCNC1=O)C(=O)C(O)S(=O)(=O)[O-].[Na+]
InChIKey: FCVXZBVDBUHCIG-SVGOYWSDSA-M
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal His6-tagged SARS-CoV2 Wuhan-Hu-1 3C-like protease infected in expressed in Escherichia coli BL21 (DE3) cells using FAM-SAVLQ/SG-QXL520 as substrate by FRET enzyme assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 592.67, ALogP -0.22, HBA 10, HBD 5, PSA 217.74, QED 0.19
Compound (SMILES): Cc1nnc(-c2ccc(CCc3ccc(NC(=O)c4c(NC(=O)c5cccc(CSCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)O)c5)sc5c4CCC(C)(C)C5)cc3)cc2)o1
InChIKey: HTGOGSJLZDWLKA-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b transfected in human KJMGER8 cells assessed as reduction in H2[33P]O4 uptake incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 1061.33
Compound (SMILES): COc1ccc2c(c1)cc(C(=O)NC1C3CC4CC(C3)CC1C4)n2CCCCCCC(=O)NO
InChIKey: WQPCCRDYCZYIBD-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin) using Boc-Lys(Ac)-AMC as substrate incubated for 60 mins by fluorescence plate reader assay
Measurement: IC50 = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 467.61, ALogP 4.66, HBA 5, HBD 3, PSA 92.59, QED 0.27
Compound (SMILES): Cc1ccc(-c2nnc(Nc3ccc(S(N)(=O)=O)cc3)c3ccccc23)cc1-c1nnc[nH]1
InChIKey: FQWQWPWGDTUOAH-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O14638
Assay: Inhibition of recombinant human soluble NPP3 expressed in Sf9 insect cells using ATP as substrate measured after 4 hrs by capillary electrophoresis
Measurement: Ki = 19700 nM (pChEMBL 4.710000038146973)
Descriptors: MW 457.52, ALogP 3.78, HBA 7, HBD 3, PSA 139.54, QED 0.36
Compound (SMILES): CC(C)N1CCC(NC(=O)c2cc3ccccc3n2Cc2cc(-c3ccc(Br)s3)on2)CC1
InChIKey: YBLQELSTKFOIEW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human fXa assessed as inhibition constant using Cbz-D-Arg-Gly-L-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by spectrofluorometric method
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 527.49, ALogP 5.77, HBA 6, HBD 1, PSA 63.3, QED 0.35
Compound (SMILES): CN1CCN(Cc2ccc(Nc3nc(N)c(C(=O)c4c(Cl)cccc4Cl)s3)cc2)CC1
InChIKey: RAFISFVOOKCYLW-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQ88
Assay: Binding affinity to wild type human partial length CDK11A (D391 to K730 residues) expressed in bacterial expression system assessed as dissociation constant by KdELECT assay
Measurement: Kd = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.43, ALogP 4.75, HBA 7, HBD 2, PSA 74.49, QED 0.5
Compound (SMILES): COc1cc(-c2cccc(C(F)(F)F)c2)c(Cl)cc1N(C(N)=O)c1ccc(S(=O)(=O)Nc2ccon2)cn1
InChIKey: CBQUOABWGSJKLF-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 by PatchXpress assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 567.93, ALogP 5.44, HBA 7, HBD 2, PSA 140.65, QED 0.3
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)C2CCN(C(=O)c3ccc(C(=O)NC4CCN(Cc5ccc(F)cc5)CC4)cn3)CC2)cc1
InChIKey: CJXMSWGFOSLNON-UHFFFAOYSA-N
Target: 5'-AMP-activated protein kinase catalytic subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54646
Assay: Enzyme-Linked Immunosorbent Assay: Compounds were assayed for their ability to activate AMPK using an enzyme-linked immunosorbent assay. Reagents and procedures for measuring AMPK activation are well known and kits for AMPK activation assays are commercially available.
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 606.72, ALogP 3.75, HBA 7, HBD 1, PSA 116.75, QED 0.39
Compound (SMILES): CCOc1cccc(F)c1C#Cc1cn([C@@H]2O[C@H](CNS(N)(=O)=O)[C@@H](O)[C@H]2O)c2ncnc(N)c12
InChIKey: TZTRUHFXPVXWRD-QTQZEZTPSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Enzyme Activity Inhibition: The carbonic anhydrase II enzyme activity inhibition was measured by measuring the esterase activity in which carbonic anhydrase II degrades 4-nitrophenyl acetate (4-NPA) (produced by Sigma-Aldrich). A purified carbonic anhydrase II solution (C6624, produced by Sigma-Aldrich) was diluted with an assay buffer (50 mM Tris-HCl (pH 7.5)) to 100 nM, and 50 μL of the resulting solution was added to a 96-well plate (3695, produced by Costar) containing 40 μL of the test substance. After reaction at room temperature for 10 minutes, 10 μL of a 50 mM 4-NPA solution was added to each well, followed by incubation for 30 minutes at room temperature. The 50 mM 4-NPA solution was prepared by 10-fold dilution of a 500 mM 4-NPA solution, which was prepared at the time of use by dissolving the reaction product in DMSO, with the assay buffer. The absorbance at 405 nm was measured using a microplate reader (SpectraMax 250, produced by Molecular Devices).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.52, ALogP -0.64, HBA 10, HBD 5, PSA 187.84, QED 0.27
Compound (SMILES): C[C@@H](O)CN1CCN(c2ncc(Oc3cc(CN4CCC(CC(=O)O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIKey: BUVTTYFXRWVEJU-HXUWFJFHSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of Tev-FLAG-His-tagged furin (108 to 574 residues) (unknown origin) using FAM-QRVRRAVGIDK-TAMRA as substrate and measured after 2 hrs
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 615.56, ALogP 4.83, HBA 9, HBD 2, PSA 115.15, QED 0.33
Compound (SMILES): O=C(NO)c1ccc(CCCCN2CCN(C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: VESYDOZDDMFQMJ-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in human HEK-293T cells using fluorescent peptide Ac-KGLGK(Ac)-MCA as substrate preincubated for 10 mins followed by substrate addition and measured after 1 hr by fluorogenic assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.59, ALogP 4.54, HBA 4, HBD 2, PSA 55.81, QED 0.29
Compound (SMILES): Cc1ccc2nc3c(c(NCCCl)c2c1)CCCC3
InChIKey: GYFOEEWMQWJFGZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of C-terminal 6His-tagged human recombinant AChE (32 to 614 residues) expressed in HEK293 cells using acetylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 274.79, ALogP 4.07, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cc1c(CN(CCNC(=O)/C=C/c2cccnc2)Cc2ccccc2)oc2c1C(=O)C(=O)c1c-2ccc2c1CCCC2(C)C
InChIKey: SLGGRZNYOVKZMY-DTQAZKPQSA-N
Target: Nicotinamide phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P43490
Assay: Inhibition of recombinant human NAMPT incubated for 60 mins by colorimetric assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 587.72, ALogP 6.47, HBA 6, HBD 1, PSA 92.51, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc2[nH]c(-c3ccc(Cl)cc3)nc2c1
InChIKey: DHCBMKFDZJFQOA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: IC50 > 360 nM (pChEMBL 6.443999767303467)
Descriptors: MW 307.76, ALogP 2.53, HBA 3, HBD 2, PSA 88.84, QED 0.76
Compound (SMILES): CN1C(=O)C(CCNc2ccc(F)cc2)COC12C=CC(=O)C=C2
InChIKey: TWPJHMNTUDMUJS-UHFFFAOYSA-N
Target: N-lysine methyltransferase SMYD2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRG4
Assay: Inhibition of SMYD2 (unknown origin) using 3H-SAM as substrate incubated for 1 hr by filter binding method
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 330.36, ALogP 2.12, HBA 4, HBD 1, PSA 58.64, QED 0.92