lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CC(=O)NCCc1csc2ccc(OC)cc12
InChIKey: MLMHGQCPXXWDRW-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16613
Assay: Inhibition of human AANAT
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 261.35, ALogP 2.75, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CC[C@@H]1COc2c(-c3ccc(OCCCN4CCCCC4)nc3)c(F)cc3ncc4c(c23)n1c(=O)n4C
InChIKey: QIUHOMNRLMPPFS-LJQANCHMSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: Inhibition of ATM (unknown origin)
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 505.59, ALogP 4.69, HBA 8, HBD 0, PSA 74.41, QED 0.34
Compound (SMILES): CCCCNC(=O)c1c(C)nn(-c2ccc(F)cc2)c1-n1ccnc1
InChIKey: IWTKFTLNLLCZHZ-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of 6His-tagged human Aurora kinase A incubated for 30 mins in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 302.7 nM (pChEMBL 6.519999980926514)
Descriptors: MW 341.39, ALogP 3.04, HBA 5, HBD 1, PSA 64.74, QED 0.7
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cc3ccc(-c4ccc5[nH]ccc5c4)c(Cl)c3)sc3c2CCOC3)cc1
InChIKey: FTYHCMGLPUFBEH-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 = 882.15 nM (pChEMBL 6.050000190734863)
Descriptors: MW 557.07, ALogP 6.84, HBA 4, HBD 3, PSA 91.42, QED 0.2
Compound (SMILES): O=C1CN(c2c(O)cc(NC3=NCCCN3)cc2F)S(=O)(=O)N1
InChIKey: CLGLWNKKZLHKRV-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Binding affinity to PTPN2 (unknown origin) assessed as inhibition constant
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 343.34, ALogP -0.53, HBA 7, HBD 4, PSA 123.13, QED 0.57
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](OC(=O)CCc6ccccc6)[C@H](OC(=O)CCc6ccccc6)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: NBBMOQUVVXDZLD-IYULWFGRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 = 5840 nM (pChEMBL 5.230000019073486)
Descriptors: MW 769.03, ALogP 8.52, HBA 7, HBD 3, PSA 130.36, QED 0.16
Compound (SMILES): COc1ccc(CCc2nc3cc(OC)cc(OC)c3c(=O)[nH]2)cc1
InChIKey: BXOSQRKYXCSDPG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human recombinant BRD4 BD1 (42 to 167 residues) extracted from Escherichia coli BL21 (DE3) incubated for 2 hrs by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 340.38, ALogP 2.73, HBA 5, HBD 1, PSA 73.44, QED 0.75
Compound (SMILES): CCOC(=O)[C@]1(CS)N[C@H](C(=O)O)CS1
InChIKey: WWPSFKWMXCRWSJ-YLWLKBPMSA-N
Target: Metallo-beta-lactamase type 2 (SINGLE PROTEIN), Bacteria
UniProt: C7C422
Assay: Binding affinity to NDM-1 (unknown origin) assessed as inhibition constant
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 251.33, ALogP -0.03, HBA 6, HBD 3, PSA 75.63, QED 0.48
Compound (SMILES): C=CC(=O)[C@H]1CC[C@H](C(=O)N2CC[C@@H](Nc3ncc(Cl)c(OC)n3)C2)CC1
InChIKey: WEJHOUSHDVRUKL-MGPQQGTHSA-N
Target: CDK12/Cyclin K (PROTEIN COMPLEX), Homo sapiens
UniProt: O75909
Assay: Inhibition of CDK12/Cyclin K (unknown origin) using pS7-CTD peptide and ATP as substrate incubated for 120 mins by ADP-Glo reagent based luminescence analysis
Measurement: IC50 = 3740 nM (pChEMBL 5.429999828338623)
Descriptors: MW 392.89, ALogP 2.71, HBA 6, HBD 1, PSA 84.42, QED 0.75
Compound (SMILES): N=C(N)NC(=O)c1ccc(C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCN(CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)c2ccc(C(=O)NC(=N)N)[nH]2)CCNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)c2ccc(C(=O)NC(=N)N)[nH]2)[nH]1
InChIKey: ABTWYLMMJDQVAL-XQGQNARPSA-N
Target: 14-3-3 protein beta/alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P31946
Assay: Inhibition of 14-3-3beta (unknown origin) extracted from Escherichia coli BL21 (DE3) incubated for 60 mins by fluorescence based analysis
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 1506.75
Compound (SMILES): Cn1cc([C@H]2CN(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)cn1
InChIKey: SRMJJDIKBZNJKF-OAHLLOKOSA-N
Target: Triggering receptor expressed on myeloid cells 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZC2
Assay: Agonist activity at human TREM2 expressed in HEK cells co-expressing human DAP12 assessed as increase in Syk phosphorylation incubated for 30 mins by AlphaLISA assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 505.89, ALogP 3.43, HBA 9, HBD 0, PSA 90.96, QED 0.42
Compound (SMILES): Cc1ccc(-c2cc3c(NCC4CCN(C(=O)C5CCC(=O)C5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: JOJBCKVTVOLLOV-UHFFFAOYSA-N
Target: COP9 signalosome complex subunit 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92905
Assay: Inhibition of CSN5 (2 to 257 residues) (unknown origin) expressed in transetta cells preincubated for 20 mins followed by probe addition and measured after 1 hr by fluorescence polarization analysis
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 506.65, ALogP 6.23, HBA 4, HBD 2, PSA 78.09, QED 0.33
Compound (SMILES): O=C(O)c1ccc(O)c(/C=C/C(=O)c2ccc3ccccc3c2)c1
InChIKey: DRUSPUGHKVJAGC-VQHVLOKHSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine milk xanthine oxidase using xanthine as substrate preincubated for 30 mins followed by substrate addition by absorbance based analysis
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 318.33, ALogP 4.14, HBA 3, HBD 2, PSA 74.6, QED 0.56
Compound (SMILES): CN(C(=O)OC(C)(C)C)C1CCN(c2ccc3c(C4CCC(=O)NC4=O)nn(C)c3c2)CC1
InChIKey: XAWSXHHXZZFAJX-UHFFFAOYSA-N
Target: Zinc finger protein Aiolos (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKT9
Assay: Induction of degradation of ePL tagged AIOLOS in human DF15 cells incubated for 4 hrs by luminescence based analysis
Measurement: EC50 = 6380 nM (pChEMBL 5.199999809265137)
Descriptors: MW 455.56, ALogP 2.93, HBA 7, HBD 1, PSA 96.77, QED 0.72
Compound (SMILES): CCn1nccc1-c1cc(-c2nnc(C)o2)c2c(C)nn(-c3ccccc3)c2n1
InChIKey: BULZEFUQYYYONX-UHFFFAOYSA-N
Target: Dual 3',5'-cyclic-AMP and -GMP phosphodiesterase 11A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCR9
Assay: Inhibition of PDE11A4 (unknown origin) using cAMP as substrate
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 385.43, ALogP 3.97, HBA 8, HBD 0, PSA 87.45, QED 0.47
Compound (SMILES): O=C1N(c2cnn(CCF)c2)Cc2nc(-c3ccc(N4CCCC4)nc3)nn21
InChIKey: CYKLHLWQVUCCKW-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-alpha-synuclein from PD patient brain derived human alpha-synuclein assessed as inhibition constant by micro-radio binding competition assay
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 382.4, ALogP 2.09, HBA 8, HBD 0, PSA 84.97, QED 0.67
Compound (SMILES): NC(=O)c1ccc2c(ncn2Cc2ccc(P(=O)(O)O)cc2)n1
InChIKey: YRQLNOLRXKFFEU-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin) at pH 8.8
Measurement: Ki < 10 nM (pChEMBL 8)
Descriptors: MW 332.26, ALogP 0.38, HBA 5, HBD 3, PSA 131.33, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O
InChIKey: KXSXEHJQKDOLTD-HZKWGWTGSA-N
Target: Neuronal acetylcholine receptor; alpha9/alpha10 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9GZZ6
Assay: Inhibition of human alpha9alpha10 nAChR expressed in acetylcholine-induced Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current incubated for 5 mins by two electrode voltage-clamp assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 2455.79
Compound (SMILES): Cc1ccc(-c2nnc(N[C@@H]3CCCN(C)C3)c3nccn23)c(O)c1
InChIKey: ROAJTSKFQZXGEE-CYBMUJFWSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS-induced human PBMC cells assessed as inhibition of IL-1beta secretion pretreated with compound for 30 mins followed by LPS stimulation and measured after 6 hrs by MSD assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 338.42, ALogP 2.31, HBA 7, HBD 2, PSA 78.58, QED 0.76
Compound (SMILES): CN(C(=O)N[C@@H]1COCC1(F)F)C1(c2ccncc2)CC1
InChIKey: WRNQSKDLXPYNMH-LLVKDONJSA-N
Target: NAD(+) hydrolase SARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6SZW1
Assay: Inhibition of human SARM1 extracted from HEK293 cell lysate in presence of NAD by biochemical (Fluorescence Readout) assay
Measurement: IC50 = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 297.31, ALogP 1.75, HBA 3, HBD 1, PSA 54.46, QED 0.92
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(CC(=O)N2CCCC2)CC1
InChIKey: MFQFTNKWDXKFMJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human MOR extracted from CHO cell membranes incubated for 90 mins at pH 7.4 by micro-beta scintillation counting analysis
Measurement: Ki = 9246.6 nM (pChEMBL 5.03000020980835)
Descriptors: MW 343.47, ALogP 2.52, HBA 3, HBD 0, PSA 43.86, QED 0.83
Compound (SMILES): CC(C)[C@@H]1CCCN[C@H]1C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@H](C(=O)N(C)C)c1ccc(Cl)cc1
InChIKey: QNVYNMKCIXABMH-ASDGIDEWSA-N
Target: RSV polymerase (PROTEIN COMPLEX), Human respiratory syncytial virus
UniProt: P03421
Assay: Inhibition of human N-terminal twin-strep tagged RSV-L/C-terminal 6-his tagged RSV-P (1 to 241 residues) expressed in Sf9 cells using RNA template (5-Bi-UUUGUUCGCGU) incubated for 120 mins in presence of ATP/GTP by SPA primer extension enzymatic assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 527.11, ALogP 3.73, HBA 4, HBD 3, PSA 90.54, QED 0.44
Compound (SMILES): COc1cccc(C2=NN(C(=O)CCC(=O)O)C(c3cc4ccc(C)cc4nc3Cl)C2)c1
InChIKey: SKYJJLYAYSYTFZ-UHFFFAOYSA-N
Target: P2Y purinoceptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15077
Assay: Antagonist activity at human P2Y6R expressed in CHO cells assessed as inhibition of UDP sodium salt-induced Ca2+ level by FLIPR calcium 6 assay
Measurement: IC50 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 451.91, ALogP 4.75, HBA 5, HBD 1, PSA 92.09, QED 0.55
Compound (SMILES): CCc1nc(C(N)=O)c(Nc2ccc(N3CCC(NC(=O)C45C6C7C4C4C5C6C74C(=O)OC)CC3)c(OC)c2)nc1NC1CCOCC1
InChIKey: SFAZWSYHWMIODP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3-ITD mutant (unknown origin) using biotin-tagged TK substrate preincubated for 10 mins followed by substrate and ATP addition and measured after 40 mins by ADP-Glo Kinase Assay
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 657.77, ALogP 2.48, HBA 11, HBD 4, PSA 170.03, QED 0.26
Compound (SMILES): CC1(C)C2CN(c3ncc(C(=O)N4CCC5(CCOCC5)C4)s3)CC21
InChIKey: BVMDBIMDKOLUOZ-UHFFFAOYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant human vanin-1 using pantetheine-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by microplate reader assay
Measurement: IC50 = 36.8 nM (pChEMBL 7.429999828338623)
Descriptors: MW 361.51, ALogP 2.88, HBA 5, HBD 0, PSA 45.67, QED 0.81
Compound (SMILES): CCCCCNc1nc(N(C)C2CCN(C(C)C)CC2)c2cc(OC)c(OCCCN3CCCCC3)cc2n1
InChIKey: VWXHDRGWRZLLMB-UHFFFAOYSA-N
Target: Chromodomain-helicase-DNA-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14646
Assay: Antagonist activity at N-terminal His-tagged human CHD1 (268 to 443 resideus) extracted from Escherichia coli Rosetta2 BL21(DE3)pLys using H3K4me2 biotinylated bait peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 540.8, ALogP 5.8, HBA 8, HBD 1, PSA 65.99, QED 0.3
Compound (SMILES): C[C@H]1CC[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIKey: YJOXVKYNOSXPPU-AQXQMQBTSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Displacement of [3H]GX-545 from Nav1.7 VSD4 (unknown origin)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 455.57, ALogP 5.38, HBA 3, HBD 1, PSA 66.84, QED 0.63
Compound (SMILES): CCCc1ccc(OCc2cc(O)cc(OCC3CCCCO3)n2)cc1
InChIKey: LNHZEWNUYRPGEH-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Inverse agonist activity at human GPR84 expressed in HTLA cells co-expressing GPR84-tango plasmid assessed as beta-arrestin recruitment incubated for 30 mins by PRESTO-Tango assay
Measurement: EC50 = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 357.45, ALogP 4.27, HBA 5, HBD 1, PSA 60.81, QED 0.76
Compound (SMILES): COc1cc(-c2ccc(Cc3sc4c(c3C(=O)NCc3ccc(C(=O)O)cc3)CCOC4)cc2)cc(OC)c1OC
InChIKey: CELADJOHMFNKMF-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 = 139.7 nM (pChEMBL 6.860000133514404)
Descriptors: MW 573.67, ALogP 5.73, HBA 7, HBD 2, PSA 103.32, QED 0.25
Compound (SMILES): Cc1ccc(O)c(C)c1-n1c(N)c(C(N)=O)c2c(=O)n(C)c(C)nc21
InChIKey: MIABDRBZSIENRD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 341.37, ALogP 1.04, HBA 7, HBD 3, PSA 129.16, QED 0.64
Compound (SMILES): CCOc1ccc2c(c1)OCC(C(=O)N(C)Cc1cc(C(=O)O)c(C)o1)=C2
InChIKey: OYKKTSRSBJNQIN-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 371.39, ALogP 3.12, HBA 5, HBD 1, PSA 89.21, QED 0.84
Compound (SMILES): O=C(O)c1ccc2c(c1)CCCC(c1ccc(Cl)cc1Cl)=C2c1ccc(O[C@@H]2CCN(CCCF)C2)cc1
InChIKey: KISZAGQTIXIVAR-RUZDIDTESA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone ES2 from full length human estrogen receptor alpha incubated for 60 mins under dark condition by TR-FRET assay
Measurement: IC50 = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 554.49, ALogP 7.8, HBA 3, HBD 1, PSA 49.77, QED 0.31
Compound (SMILES): Nc1ncccc1-c1nc2ccc(-c3ccccc3F)nc2n1-c1ccc2c(c1)CC[C@@H]2NC(=O)c1ccc(O)c(C=O)c1
InChIKey: GHXGOOWDRPBKIJ-MHZLTWQESA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Nano Luc-fused wild type AKT1 (unknown origin) expressed in HEK293 cells using luciferase substrate preincubated for 2 hrs followed by substrate added by NanoBRET Live cell target engagement assay
Measurement: IC50 <= 100 nM (pChEMBL 7)
Descriptors: MW 584.61, ALogP 5.81, HBA 8, HBD 3, PSA 136.02, QED 0.21
Compound (SMILES): Cc1nc(-c2ccc(OCC3CC3)c(F)c2)sc1C(=O)O
InChIKey: QQQAGUUVQIHNMG-UHFFFAOYSA-N
Target: RISC-loading complex subunit TARBP2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15633
Assay: Inhibition of TRBP in human HeLa cells transfected with pCIneo-luciferase microRNA-21 by measuring effective concentration in inhibition of microRNA-21 biogenesis by luciferase reporter assay
Measurement: EC50 = 2.48 nM (pChEMBL 8.609999656677246)
Descriptors: MW 307.35, ALogP 3.74, HBA 4, HBD 1, PSA 59.42, QED 0.91
Compound (SMILES): Cn1cc(-c2ccc(-c3n[nH]c4ncc(-c5ccc6c(c5)CCC(N5C7COCC5C7)CC6)cc34)cc2)cn1
InChIKey: UQOISYGQDNDMPI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of human AXL measured after 150 mins by ATP-competitive HTRF based biochemical assay
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 516.65, ALogP 5.41, HBA 6, HBD 1, PSA 71.86, QED 0.32
Compound (SMILES): COc1cn(Cc2cccc(-c3ccncc3)c2)c(=O)cc1-c1cc(Cl)ccc1C(F)F
InChIKey: AKPKOVOTKYQQCE-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 452.89, ALogP 6.23, HBA 4, HBD 0, PSA 44.12, QED 0.35
Compound (SMILES): O=C(Nc1ccc(C(F)(F)F)cc1)Nc1c[nH]c2ccc(Br)cc12
InChIKey: XIVWNHOWFAAKIB-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Inhibition of STING in human THP1-Dual cells transfected with HT-DNA /2',3'-cGAMP by luciferase based assay
Measurement: IC50 = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 398.18, ALogP 5.59, HBA 1, HBD 3, PSA 56.92, QED 0.52
Compound (SMILES): Cc1cc(N)c2cc(Nc3nc(N4CCc5ccccc5C4)nc4ccsc34)ccc2n1
InChIKey: OINYURCGUHLNGV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NVM4
Assay: Inhibition of N-terminal FLAG-tagged recombinant human PRMT7 extracted from baculovirus infected Sf9 cells using Histone H4 (1 to 21) peptide as substrate preincubated for 15 mins followed by [3H]-SAM and substrate addition and measured after 180 mins by microplate counter analysis
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 438.56, ALogP 5.44, HBA 7, HBD 2, PSA 79.96, QED 0.39
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2cnc(Nc3ccc(-c4nc(CN5CCS(=O)(=O)CC5)co4)cc3OC)nc2N1C1CCCCC1
InChIKey: SUVAFBPBPQRVBK-XMMPIXPASA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of PLK1 (unknown origin) preincubated for 1 min followed by ATP and substrate addition and measured after 60 mins by ADP-glo kinase assay
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 609.75, ALogP 4.01, HBA 11, HBD 1, PSA 134, QED 0.4
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N/N=C/c2ccc3ccccc3n2)c(SCc2ccc(F)cc2)cc1Cl
InChIKey: LFBQMFKYJNIITN-XODNFHPESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase I assessed as inhibition constant incubated for 15 mins by stopped flow CO2-hydrase assay
Measurement: Ki = 7358 nM (pChEMBL 5.130000114440918)
Descriptors: MW 529.02, ALogP 4.73, HBA 6, HBD 2, PSA 114.51, QED 0.2
Compound (SMILES): N#Cc1c(-c2ccccc2)cccc1-c1ccc2c(c1)CNC2
InChIKey: CVJNTFSODGXTJD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of interaction of PD-1/PD-L1 (unknown origin) by HTRF analysis
Measurement: IC50 = 47.6 nM (pChEMBL 7.320000171661377)
Descriptors: MW 296.37, ALogP 4.5, HBA 2, HBD 1, PSA 35.82, QED 0.76
Compound (SMILES): CC(C)CCC(C(=O)NO)C(=O)NCCc1c[nH]c2ccc(OCc3ccc(F)cc3)cc12
InChIKey: KNKPPRHSHGDZBX-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human recombinant ERAP1 using L-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 1 hr by microplate reader analysis
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.53, ALogP 4.1, HBA 4, HBD 4, PSA 103.45, QED 0.2
Compound (SMILES): CC(=O)N1CCC(N2CCCCCN3/C(=N/S(=O)(=O)c4ccc(O)c(c4)C2=O)Sc2c(Cl)ccc(O)c23)CC1
InChIKey: DQYUAYMBULQLKX-SGEDCAFJSA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GMPPNP-bound KRAS G12D mutant (unknown origin) assessed as dissociation constant by SPR analysis
Measurement: Kd = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 593.13, ALogP 4.05, HBA 8, HBD 2, PSA 130.82, QED 0.51
Compound (SMILES): C[C@@H](c1oc(=O)c2ccccc2c1-c1cccc(CN(C)C)c1)n1nc(-c2cncc(O)c2)c2c(N)ncnc21
InChIKey: NFGBLTRSLXBEKH-KRWDZBQOSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human PI3Kdelta using L-alpha-phosphatidylinositol sodium salt and L-alpha-phosphatidyl-L-serine as substrate incubated for 60 mins in presence of ATP by ADP-glo kinase assay
Measurement: Ki = 0.5248 nM (pChEMBL 9.279999732971191)
Descriptors: MW 533.59, ALogP 4.62, HBA 10, HBD 2, PSA 136.19, QED 0.31
Compound (SMILES): O=c1[nH]c2cc(Cl)ccc2c(=O)n1Cc1ccncc1
InChIKey: ROBFUOZPICQRIL-UHFFFAOYSA-N
Target: Microtubule-associated protein 1 light chain 3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZQ8
Assay: Binding affinity to LC3B (unknown origin) assessed as dissociation constant by SPR assay
Measurement: Kd = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 287.71, ALogP 1.79, HBA 4, HBD 1, PSA 67.75, QED 0.78
Compound (SMILES): O=C1CN(c2c(O)cc3c(c2F)CC(CNCCC(F)F)N3)S(=O)(=O)N1
InChIKey: BVBUZUKMDRWPIL-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 by mobility shift assay
Measurement: IC50 = 15.2 nM (pChEMBL 7.820000171661377)
Descriptors: MW 394.38, ALogP 0.29, HBA 6, HBD 4, PSA 110.77, QED 0.52
Compound (SMILES): N#Cc1ccc(CN2CC3(CC(=O)N(c4ccc(C#N)c(C(F)(F)F)c4)C3)C2)cc1
InChIKey: POVFWZXJJYNECU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at wildtype androgen receptor (unknown origin) transfected in HEK293 cells co-transfected with pGL4.35 assessed as inhibition of DHT-induced activation preincubated with compound for 30 mins followed by DHT addition and measured after 24 hrs by Bright glo reagent based analysis
Measurement: IC50 = 1876 nM (pChEMBL 5.730000019073486)
Descriptors: MW 410.4, ALogP 3.69, HBA 4, HBD 0, PSA 71.13, QED 0.77
Compound (SMILES): COc1cc(N)ccc1Oc1c(F)c(F)c(C(F)(F)F)c(F)c1F
InChIKey: HDHHCFVJXMNLCS-UHFFFAOYSA-N
Target: Calcium-activated potassium channel subunit alpha-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12791
Assay: Activation of hyperactive human BKca channel G803D/N806K mutant transfected in human AD-293 cells incubated for 15 mins by Flexstation3 multimode microplate reader analysis
Measurement: EC50 = 1210 nM (pChEMBL 5.920000076293945)
Descriptors: MW 355.21, ALogP 4.64, HBA 3, HBD 1, PSA 44.48, QED 0.5
Compound (SMILES): CC1=CCC2CC1C(c1ccc(C(F)(F)F)cc1)NC2(C)C
InChIKey: PZHHLSGOOPMLSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Antagonist activity at human alpha3beta4 nAChR expressed in HEK293 cells assessed inhibition of epibatidine-induced calcium flux preincubated for 10 mins followed by epibatidine addition by FLIPR Calcium-6 assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 309.38, ALogP 5.1, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)Nc2cnn(-c3ccc(S(N)(=O)=O)cc3)c2-c2ccccc2)cc1
InChIKey: MXLXCMKBWPBWPZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 63810 nM (pChEMBL 4.199999809265137)
Descriptors: MW 505.56, ALogP 4.01, HBA 7, HBD 3, PSA 145.41, QED 0.32
Compound (SMILES): O=C(O)c1cnn(-c2ccc(C(F)(F)F)cn2)c1
InChIKey: AKLZYQKTRCOIIS-UHFFFAOYSA-N
Target: DNA oxidative demethylase ALKBH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6NS38
Assay: Inhibition of ALKBH2 (56 to 261 residues)(unknown origin) extracted from Escherichia coli BL21 (DE3) using 5'-GAAGACCT(1meA)GGCGTCC-3'/5'- CTGGGACGCCTAGGTCTTCACTG-3' as substrate incubated for 30 mins by FP assay
Measurement: IC50 = 3320 nM (pChEMBL 5.480000019073486)
Descriptors: MW 257.17, ALogP 1.98, HBA 4, HBD 1, PSA 68.01, QED 0.89
Compound (SMILES): CCOc1cc(N)c(I)cc1C(=O)CCC1CCN(CC2CCCCC2)CC1
InChIKey: UHLIXTXOPIRCRY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor assessed as inhibition constant incubated for 60 mins
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 498.45, ALogP 5.53, HBA 4, HBD 1, PSA 55.56, QED 0.29
Compound (SMILES): COc1ncc(-c2ccc3ncnc(N[C@H]4CCN(C(=O)C5CCOCC5)C4)c3n2)cc1C(=O)Oc1ccc(C#N)cc1
InChIKey: YUTDCUCGAOGFDD-QFIPXVFZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant PI3Kdelta (unknown origin) using PIP2:3PS as substrate preincubated for 20 mins followed by ATP addition and measured after 1 hrs by ADP-Glo reagent based assay
Measurement: IC50 = 1.86 nM (pChEMBL 8.729999542236328)
Descriptors: MW 579.62, ALogP 3.63, HBA 11, HBD 1, PSA 152.45, QED 0.25
Compound (SMILES): Cc1ncc(COP(=O)(O)O)c(/C=N/OCCCN)c1O
InChIKey: HWVOJZZTGRIQMO-MKMNVTDBSA-N
Target: Ornithine decarboxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P11926
Assay: Inhibition of full length C-terminal his-6 tagged human ODC extracted from Escherichia coli BL21 (DE3) cells incubated for 30 mins by liquid scintillation analysis
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 319.25, ALogP 0.4, HBA 7, HBD 4, PSA 147.49, QED 0.23
Compound (SMILES): O=C(Nc1ccccc1F)c1ccc(-c2c(-c3ccc(F)cc3)ncn2CC2CCCN2)o1
InChIKey: HFFDGWVSOMMLRN-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of human recombinant TNIK (1 to 367 residues) using RLGRDKYKTLRQI as substrate incubated for 40 mins in presence of Mg/ATP mix by scintillation counting analysis
Measurement: IC50 = 8452 nM (pChEMBL 5.070000171661377)
Descriptors: MW 448.47, ALogP 5.09, HBA 5, HBD 2, PSA 72.09, QED 0.43
Compound (SMILES): Nc1cc(-c2c[nH]c3ccccc23)nn1-c1nc(Nc2ccc(Br)cc2)nc(N2CCOCC2)n1
InChIKey: XGMVZQXAYCWSTR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) by ADP-Glo reagent based assay
Measurement: IC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 532.41, ALogP 4.13, HBA 9, HBD 3, PSA 122.8, QED 0.31
Compound (SMILES): CC(=O)Nc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: PDJNFIBGTQJRMJ-NEWSRXKRSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Inhibition of human GluN1/GluN2A NMDA receptor expressed in HEK293 cells assessed as reduction in glutamate induced current at -70 mV holding potential by whole-cell patch clamp technique
Measurement: IC50 = 2170 nM (pChEMBL 5.659999847412109)
Descriptors: MW 298.43, ALogP 3.33, HBA 2, HBD 1, PSA 32.34, QED 0.86
Compound (SMILES): Cc1ccc(Nc2ncc(C3CCN(C)CC3)c(N[C@H]3CC[C@H](O)CC3)n2)cc1
InChIKey: GUTSDMYTJIMAIH-KESTWPANSA-N
Target: Tyrosine-protein kinase receptor TYRO3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06418
Assay: Inhibition of TYRO3 (unknown origin) using 5-FAM-EFPIYDFLPAKKK-CONH2 as substrate incubated for 180 mins in presence of ATP by MCE assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 395.55, ALogP 4.05, HBA 6, HBD 3, PSA 73.31, QED 0.71
Compound (SMILES): O=C(c1ccc(NC(=S)Nc2ccc(-c3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)cc1)N1CCOCC1
InChIKey: LKTJMAYJZLZSIM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate measured after 1 hr in presence of ATP by ADP-glo luminescence assay
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 590.71, ALogP 2.49, HBA 10, HBD 2, PSA 117.21, QED 0.41
Compound (SMILES): C[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Br)c4)ncnc31)[C@H](O)[C@@H]2O
InChIKey: RCQZMAAVOUIBHC-DPNDMPAOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-NECA from human A3AR stably expressed in HeLa cell membrane
Measurement: Ki = 21.5 nM (pChEMBL 7.670000076293945)
Descriptors: MW 430.31, ALogP 2.5, HBA 7, HBD 3, PSA 96.09, QED 0.59
Compound (SMILES): NC(=O)c1cccc2[nH]c(CCCCCCOc3cc(O)c4c(=O)cc(-c5ccccc5)oc4c3)nc12
InChIKey: AUWXTENYNJUKCZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin)
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 497.55, ALogP 5.32, HBA 6, HBD 3, PSA 131.44, QED 0.22
Compound (SMILES): N[C@@H]1COCC12CCN(c1ncc(Sc3ccnc4c3OC[C@@H]3CCCN43)c3nccn13)CC2
InChIKey: JEVKGBKTRBWTRN-QFBILLFUSA-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 = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 479.61, ALogP 2.58, HBA 10, HBD 1, PSA 94.04, QED 0.61
Compound (SMILES): C[C@@H]1CC[C@]2(C(=O)NCc3ccc(F)cc3)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2[C@]1(C)O
InChIKey: RFTZWUAXXRLHJE-YPHQRDJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using ATCI as substrate preincubated for 20 mins followed by substrate addition measured after 30 mins by DTNB assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 611.84, ALogP 5.52, HBA 5, HBD 5, PSA 110.02, QED 0.29
Compound (SMILES): O=C1CCc2ccccc2N1CCCN1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: OFZLWCJPSURMOO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor extracted from HEK293 cell membrane assessed as inhibition constant incubated for 1 hrs by radioligand competitive binding based scintillation counter analysis
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 417.48, ALogP 4.2, HBA 3, HBD 0, PSA 26.79, QED 0.73
Compound (SMILES): CCCCC(CC)C(=O)Oc1ccc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OCC)C(=O)OCC)C(C)C)cc1OC
InChIKey: DUWOFKNGNVVYIP-FKIZTORGSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at human NOD2 expressed in HEK-Blue hNOD1 incubated for 18 hrs
Measurement: EC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 661.79, ALogP 3.48, HBA 10, HBD 3, PSA 175.43, QED 0.1
Compound (SMILES): O=C(CCSc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(F)cn1
InChIKey: RWQXHHDZPGTXGI-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma-induced human HeLa cells incubated for 48 hrs by absorbance based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 371.41, ALogP 4.54, HBA 4, HBD 1, PSA 54.88, QED 0.65
Compound (SMILES): CCCc1cc(=O)[nH]c(SCC(=O)c2ccc(NC(C)=O)c(C)c2)n1
InChIKey: NSYVJZVPUAYCFT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member C1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04828
Assay: Inhibition of His-tagged recombinant ARK1C1 (unknown origin) expressed in Escherichia coli BL21 (DE3) pLysS cells assessed as decrease in NADPH generation using S-tetralol as substrate incubated for 10 mins in presence of NADP+ by fluorescence based analysis
Measurement: IC50 = 3850 nM (pChEMBL 5.420000076293945)
Descriptors: MW 359.45, ALogP 2.96, HBA 5, HBD 2, PSA 91.92, QED 0.45
Compound (SMILES): CN1CCN(c2ccc(/C=N/Nc3nc(-c4ccc([N+](=O)[O-])cc4)cs3)cc2)CC1
InChIKey: WKFGCLZCBKNOJL-HYARGMPZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of MAO-A (unknown origin)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 422.51, ALogP 3.92, HBA 8, HBD 1, PSA 86.9, QED 0.37
Compound (SMILES): CC(=O)C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: GXMWBSACEPXYGV-MRXNPFEDSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 431.49, ALogP 3, HBA 4, HBD 3, PSA 104.37, QED 0.4
Compound (SMILES): N#Cc1ccc2c(c1)c(-c1ccc(N)c(F)c1)cn2-c1ccc(OCCCCCC(=O)NO)cc1
InChIKey: VMEYJRLRPDMXNG-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) using H3K4Me2 as substrate by fluorescence based HRP-coupled amplex red assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 472.52, ALogP 5.34, HBA 6, HBD 3, PSA 113.3, QED 0.13
Compound (SMILES): Nc1cc(Nc2cnnc(-c3cc(C(F)(F)F)ccc3F)c2)ccn1
InChIKey: NRAOIMIBWLUYCS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 349.29, ALogP 4.02, HBA 5, HBD 2, PSA 76.72, QED 0.7
Compound (SMILES): COc1ccc(Br)c2c1C(C(=O)NS(=O)(=O)c1cccc3ccccc13)CC2
InChIKey: ZQKXISAEEKMGQR-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Activation of CFTR F508del mutant (unknown origin)
Measurement: EC50 < 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 460.35, ALogP 4.15, HBA 4, HBD 1, PSA 72.47, QED 0.64
Compound (SMILES): COc1cccc(NC(=O)c2cc(N)cc(Nc3ccc4[nH]cc(C#N)c4c3)c2)c1
InChIKey: UDWKJYPIXMAZKJ-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TRKA (unknown origin) using TK as substrate preincubated for 30 mins followed by substrate addition and measured after 90 mins by HTRF method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 397.44, ALogP 4.63, HBA 5, HBD 4, PSA 115.96, QED 0.37
Compound (SMILES): F[C@H]1CCNC[C@@H]1Nc1cccc(-c2cnc3cc(-c4ncc[nH]4)ccn23)n1
InChIKey: GJMNFLBPIHSIRV-HOCLYGCPSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of IRAK1 (unknown origin) preincubated with compound for 20 mins followed by [33p-ATP] addition and measured after 120 mins by P81 filter-binding method
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 377.43, ALogP 2.9, HBA 6, HBD 3, PSA 82.93, QED 0.51
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1cccc(-c2ccccc2)c1
InChIKey: UNAODCPZUNEKHM-UMSFTDKQSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 589.69, ALogP 4.41, HBA 6, HBD 3, PSA 100.13, QED 0.14
Compound (SMILES): CCOc1c(F)ccc(-c2c(C(=O)O)sc3cc(F)ccc23)c1F
InChIKey: ORWXJPCSZPDKMM-UHFFFAOYSA-N
Target: Branched-chain alpha-ketoacid dehydrogenase kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O14874
Assay: Inhibition of human BDK using LBD-Tev-PhosphoPep/Lipoyl as substrate preincubated for 15 mins followed by substrate/ATP addition and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 352.33, ALogP 5.08, HBA 3, HBD 1, PSA 46.53, QED 0.71
Compound (SMILES): O=C(CCC1CCN(CC2CCCCC2)CC1)c1ccc(O)cc1
InChIKey: OJUIMAGLZZYHGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Binding affinity to human recombinant 5HT4 receptor assessed as inhibition constant incubated for 60 mins
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 329.48, ALogP 4.65, HBA 3, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): C=CCn1c(C)nc2c(c(C(N)=O)c(N)n2-c2c(C)ccc(O)c2C)c1=O
InChIKey: WXDRYSDSUIZBAG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1 phosphorylation in human HCC1569 cells incubated for 6 hrs by In-cell Western assay
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 367.41, ALogP 1.69, HBA 7, HBD 3, PSA 129.16, QED 0.6
Compound (SMILES): CCn1cc(-n2c(C)c(C(=O)Nc3cccc(C(N)=S)c3)c3cc(OC)ccc32)cn1
InChIKey: CHOJLMUFWAQGAU-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of ATX (unknown origin) using LPC 16:0 as substrate pre-incubated with compound for 20 min followed by substrate addition and measured after 1 hr by fluorescence based microplate reader analysis
Measurement: IC50 = 713.4 nM (pChEMBL 6.150000095367432)
Descriptors: MW 433.54, ALogP 4.05, HBA 6, HBD 2, PSA 87.1, QED 0.45
Compound (SMILES): O=C(NC[C@H](OCc1ccc(C#Cc2ccc(CN3CCOCC3)cc2)cc1)C(=O)NO)c1cc[nH]n1
InChIKey: KUNJTBDFQSBLDP-VWLOTQADSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: B5ATN6
Assay: Inhibition of Pseudomonas aeruginosa LpxC assessed as inhibition constant incubated for 30 mins by microplate reader analysis
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 503.56, ALogP 1.46, HBA 7, HBD 4, PSA 128.81, QED 0.2
Compound (SMILES): Cc1nnn(C)c1-c1cnc2c3ccc(C(C)(C)O)cc3n([C@@H](c3ccccc3)C3CCOCC3)c2c1
InChIKey: KGERZPVQIRYWRK-LJAQVGFWSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by FRET assay
Measurement: IC50 = 2.884 nM (pChEMBL 8.539999961853027)
Descriptors: MW 495.63, ALogP 5.54, HBA 7, HBD 1, PSA 77.99, QED 0.35
Compound (SMILES): CC(C)CNC(=O)NCCCNC(=O)Cc1ccc2c(c1)OCO2
InChIKey: KBJLYTIDPJGFBR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 4501 nM (pChEMBL 5.349999904632568)
Descriptors: MW 335.4, ALogP 1.42, HBA 4, HBD 3, PSA 88.69, QED 0.63
Compound (SMILES): CCn1/c(=N/S(=O)(=O)c2ccc(O)c(C(=O)N3CCC(N)CC3)c2)sc2c(Cl)ccc(O)c21
InChIKey: DIYOMVIXJILUKO-FLFQWRMESA-N
Target: GTPase KRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01116
Assay: Binding affinity to GDP bound KRas G12D mutant (unknown origin) assessed as dissociation constant by 1H NMR analysis
Measurement: Kd < 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 511.03, ALogP 2.64, HBA 8, HBD 3, PSA 138.22, QED 0.49
Compound (SMILES): COc1ccc(CN2C3CC2CN(c2ccc(-c4cc(OCCOCCOCCOCCC(=O)NCCOCCOCC#Cc5cccc6c5CN(C5CCC(=O)NC5=O)C6=O)cn5ncc(C#N)c45)cn2)C3)cn1
InChIKey: CQGSRMSEFKBIQC-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of RET auto-kinase activity in human TPC1 cells
Measurement: IC50 = 61.2 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1025.13
Compound (SMILES): O=c1nc(/C=C/c2cccc(-c3ccc(O)c(O)c3)c2)cc(C(F)(F)F)[nH]1
InChIKey: QRILQPLZLMZAGU-GQCTYLIASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV nsp14
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 374.32, ALogP 4.04, HBA 4, HBD 3, PSA 86.21, QED 0.6
Compound (SMILES): COc1ccc(-c2sc(NC(C)=O)nc2C)cc1S(=O)(=O)NCCNC(=O)OC(C)(C)C
InChIKey: MDKOTARAGORYTH-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4KIII-beta (unknown origin)
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 484.6, ALogP 2.89, HBA 8, HBD 3, PSA 135.72, QED 0.49
Compound (SMILES): [2H]C([2H])([2H])c1cc(C#N)cc(C([2H])([2H])[2H])c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: ZTRXHQCTETXYCC-WFGJKAKNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type HIV-1 reverse transcriptase incubated for 40 mins in presence of poly(rA) template/oligo(dT)16 primer by Pico-Green dye based analysis
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 548.69, ALogP 4.7, HBA 9, HBD 2, PSA 134.23, QED 0.34
Compound (SMILES): Cc1ccc(-c2ccsc2)c(N2CCC(c3nnc(N)n3C)CC2)n1
InChIKey: LAOMUGOGDCBALW-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase-like protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXS2
Assay: Inhibition of QPCTL (unknown origin)
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 354.48, ALogP 3.21, HBA 7, HBD 1, PSA 72.86, QED 0.78
Compound (SMILES): CN1C(=O)C(NC(=S)SCC(=O)NC(=O)NC2CCOCC2)N=C(c2ccccc2)c2ccccc21
InChIKey: YVAQPOKIICHPQM-UHFFFAOYSA-N
Target: Annexin A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P12429
Assay: Binding affinity to CM5 chip-immobilized C-terminal 6xHis-tagged recombinant human ANXA3 extracted from Escherichia coli BL21 (DE3) assessed as dissociation constant by SPR analysis
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 525.66, ALogP 2.44, HBA 7, HBD 3, PSA 112.13, QED 0.51
Compound (SMILES): CN(C)CCC(Oc1cccc2c1OCO2)c1ccc(Cl)cc1.O=C(O)C(=O)O
InChIKey: JDHPECIBFUYLSB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]-paroxetine from SERT in rat cerebral cortex incubated for 10 mins by liquid scintillation counting method
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 333.82, ALogP 4.14, HBA 4, HBD 0, PSA 30.93, QED 0.79
Compound (SMILES): COc1cc(F)ccc1-c1cc(Nc2cc(N3CCN(C(=O)c4cc(Cc5n[nH]c(=O)c6ccccc56)ccc4F)CC3)ccn2)ncc1Cl
InChIKey: CEJGKZJTYFQXME-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using lipid substrate incubated for 40 mins in presence of ATP by kinase-Glo plus luminescence assay
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 694.14, ALogP 6.62, HBA 8, HBD 2, PSA 116.34, QED 0.18
Compound (SMILES): COc1cc(CC(=O)N2CCC(NC(=O)NCc3ccc(C#N)cc3)CC2)cc(OC)c1
InChIKey: YZBROWQNZSTLMH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Mus musculus
UniProt: P34914
Assay: Inhibition of C57BL/6J mouse brain sEH using 14,15-EET as substrate preincubated for 15 mins followed by substrate addition by HPLC-MS analysis
Measurement: IC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 436.51, ALogP 2.61, HBA 5, HBD 2, PSA 103.69, QED 0.69
Compound (SMILES): O=C[C@H](Cc1ccccc1)n1cc(C(NCc2ccc3c(c2)OCO3)C2CCCCC2)nn1
InChIKey: VHNJBYQAHMQJDB-CHQVSRGASA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi Cruzain using Z-FR-AMC as substrate preincubated for 10 mins followed by substrate addition and measured at 5 secs interval for 10 mins by fluorimetry
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 446.55, ALogP 4.4, HBA 7, HBD 1, PSA 78.27, QED 0.49
Compound (SMILES): O=C1S/C(=C\c2ccc(N3CCN(C4CCCCC4)CC3)cc2)C(=O)N1Cc1ccccc1
InChIKey: IFZBWEUOSIASKY-PLRJNAJWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A using kynuramine as substrate by fluorometric assay
Measurement: IC50 = 518 nM (pChEMBL 6.289999961853027)
Descriptors: MW 461.63, ALogP 5.38, HBA 5, HBD 0, PSA 43.86, QED 0.56
Compound (SMILES): CC(C)Oc1ccc(C#N)c(N2CCC(c3nncn3C)CC2)c1-c1ccc(F)nc1
InChIKey: ZMEPKQXMBCCTTO-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of QPCT (unknown origin) using 19QLLFNKTKSVEFTFC33 as substrate preincubated for 10 mins followed by substrate addition and measured after 40 mins by MALDI-TOF/TOF analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 420.49, ALogP 4.06, HBA 7, HBD 0, PSA 79.86, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(Nc3ccnc(N)c3)cnn2)s1
InChIKey: XHWNXUWFWDEMBA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged ALK5 (80 to end residues) expressed in baculovirus infected Sf9 insect cells using ALK5 peptide as substrate incubated for 2 hrs in presence of ATP by ADP-Glo assay
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 283.36, ALogP 3.23, HBA 6, HBD 2, PSA 76.72, QED 0.77
Compound (SMILES): CCCCOC(=O)/C=C/C(=O)NNC(=O)CCc1ccccc1C(=O)N[C@H](C)c1cccc2ccccc12
InChIKey: RICFQKXBONPLHQ-XDSRXIPYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate incubated for 15 mins
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 515.61, ALogP 4.31, HBA 5, HBD 3, PSA 113.6, QED 0.15
Compound (SMILES): Cc1ccc(CCN2C(=N)N(CCN(CCN3C[C@H](CCCNC(=N)N)N(CCCC4CCCCC4)C3=N)CCN3C(=N)NC[C@@H]3CCO)C[C@@H]2[C@@H](C)O)cc1
InChIKey: WYRPWURZGZMBJK-XHABJPAQSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells using ONPG as substrate preincubated with compound for 6 hrs followed by substrate addition by beta-galactosidase cAMP assay
Measurement: EC50 = 822 nM (pChEMBL 6.079999923706055)
Descriptors: MW 780.12, ALogP 2.28, HBA 7, HBD 9, PSA 205.38, QED 0.04
Compound (SMILES): CC(=O)NCCCC[C@@H]1NC(=O)[C@H](Cc2c[nH]c3c(C)cccc23)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)CCOCCOCC[N+](C)(C)C)C(C)(C)SSC(C)(C)[C@@H](C(=O)N[C@@H](Cc2ccc(OCCN)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC2(C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc3cccnc3)C(=O)N(C)CC(N)=O)CCOCC2)NC1=O
InChIKey: VXZSLNQWCYZWTE-DRMMQPQDSA-O
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Binding affinity to Interleukin-23 receptor in HEK293 cells transfected with firefly luciferase reporter incubated for 5 hrs by luminescence based analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 2058.44
Compound (SMILES): CCc1c(N2CCN(C(=O)C3=C4NC=CC4CC=N3)CC2)c(=O)n2nc(C3=CCOCC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: FCCGXSWFYGNEQE-UHFFFAOYSA-N
Target: Bifunctional 3'-5' exonuclease/ATP-dependent helicase WRN (SINGLE PROTEIN), Homo sapiens
UniProt: Q14191
Assay: Inhibition of N-terminal GST-tagged WRN (500 to 946 residues) (unknown origin) expressed in Escherichia coli BL21 cells preincubated with compound for 15 mins followed by DNA and ATP addition for 3 hrs and measured after 40 mins by ADP-GLO kinase assay
Measurement: IC50 = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 691.71, ALogP 3.29, HBA 11, HBD 2, PSA 138.46, QED 0.39