lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2/N=N/c2ccc(CCN3CCc4cc(OC)c(OC)cc4C3)cc2)cc1
InChIKey: HPHBAYAITWINAP-ULDVOPSXSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-gp in human K562/A02 cells over expressing P-gp assessed as reversal of multi-drug resistance by measuring ADR IC50 measured after 72 hrs by CCK-8 assay
Measurement: IC50 = 87.87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 550.66, ALogP 6.98, HBA 7, HBD 1, PSA 84.75, QED 0.22
Compound (SMILES): CCc1c(N2CCN(C(=O)c3ncccc3O)CC2)c(=O)n2nc(N3CCC4(CCOCC4)CC3)nc2n1CC(=O)Nc1ccc(C(F)(F)F)cc1C
InChIKey: ANVDHEIALRYRGO-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 = 37.7 nM (pChEMBL 7.420000076293945)
Descriptors: MW 737.78, ALogP 3.88, HBA 12, HBD 2, PSA 150.43, QED 0.29
Compound (SMILES): Cn1nncc1-c1cc2cc(Nc3cc(C(C)(C)N)ccn3)ncc2c(N)n1
InChIKey: ZZKQQOPNABENND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase greatwall (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GX5
Assay: Inhibition of recombinant N-terminal FLAG-tagged human MASTL (1 to 879 residues) expressed in baculovirus infected Sf21 cells using AQT0693 as substrate
Measurement: Ki = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 375.44, ALogP 2.34, HBA 9, HBD 3, PSA 133.45, QED 0.49
Compound (SMILES): CCC/N=C1/S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1C
InChIKey: LPAUOXUZGSBGDU-MIDMQXMASA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 (unknown origin) by HTRF assay
Measurement: EC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 460.98, ALogP 4.27, HBA 6, HBD 2, PSA 82.36, QED 0.57
Compound (SMILES): CCC(C)N1C(=O)/C(=C/c2ccc(O)cc2)SC1=S
InChIKey: REONZIRLQDMCHL-WQLSENKSSA-N
Target: Double-strand break repair protein MRE11 (SINGLE PROTEIN), Homo sapiens
UniProt: P49959
Assay: Inhibition of human MRE11 expressed in insect High Five cells using fluorescent-labeled 5'-overhang DNA as substrate preincubated for 20 mins followed by substrate addition and measured after 20 mins by gel based assay
Measurement: IC50 = 43100 nM (pChEMBL 4.369999885559082)
Descriptors: MW 293.41, ALogP 3.39, HBA 4, HBD 1, PSA 40.54, QED 0.68
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCn4cc(CCCCN(Cc5ccc(C(=O)NO)cc5)Cc5cccnc5)nn4)c3C2=O)C(=O)N1
InChIKey: CLJXUJBWEOIYPG-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin) using FAM-labeled peptide substrate by electrophilic mobility shift assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 693.77, ALogP 2.72, HBA 12, HBD 4, PSA 191.75, QED 0.06
Compound (SMILES): Cc1[nH]c2ccc(C#CCN(C)C)cc2c1-c1ccnc(N)n1
InChIKey: DNTUVVQAXDAXNE-UHFFFAOYSA-N
Target: 1-phosphatidylinositol 3-phosphate 5-kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2I7
Assay: Inhibition of PIKfyve (unknown origin) using PI(3)P:PS as substrate incubated for 60 mins in presence of ATP
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 305.39, ALogP 2.43, HBA 4, HBD 2, PSA 70.83, QED 0.71
Compound (SMILES): Cc1[nH]c(/C=C2\C(=O)Nc3ccc(C(=O)N[C@H](C)c4ccc(F)cc4)cc32)c(C)c1NC(=O)C1CCOCC1
InChIKey: HESQVUVVJAELLS-WMWHPZEKSA-N
Target: G protein-coupled receptor kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P34947
Assay: Inhibition of human GRK5 (1 to 590 residues) expressed in Escherichia coli Rosette (DE3) using porcine brain tubulin as substrate incubated for 30 secs followed by [gamma-32P]ATP addition measured after 5 mins by phosphor imaging screen analysis
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 530.6, ALogP 5.12, HBA 4, HBD 4, PSA 112.32, QED 0.33
Compound (SMILES): CC(=O)Oc1cccc2[nH]cc(CC[N+](C)(C)C)c12.[I-]
InChIKey: MTXCVVIYLGOXRG-UHFFFAOYSA-M
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5-HT1A receptor (unknown origin) expressed in HEK293 cells assessed as inhibition constant
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 261.35, ALogP 2.34, HBA 2, HBD 1, PSA 42.09, QED 0.52
Compound (SMILES): Cc1cnn(C)c1-c1cc(-c2ccc(F)cc2F)cc2c1CNC2=O
InChIKey: KJQHRWQPCQZKFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Negative allosteric modulation of human mGlu3R expressed in HEK293 cells co-expressing GIRK assessed as reduction in glutamate-induced thallium flux preincubated for 140 secs followed by glutamate addition and measured after 2.5 mins by Thallos AM dye based fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 339.35, ALogP 3.58, HBA 3, HBD 1, PSA 46.92, QED 0.78
Compound (SMILES): CCCCCCNC(=O)[C@]12CC[C@@H](C)[C@@](C)(O)[C@H]1C1=CC[C@@]3(C)[C@@](C)(CC[C@H]4[C@](C)(CO)[C@@H](O)[C@H](O)C[C@@]43C)[C@]1(C)CC2
InChIKey: NRGLMWNZDYHTJM-SODLRZQISA-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 601.91, ALogP 6.15, HBA 5, HBD 5, PSA 110.02, QED 0.18
Compound (SMILES): CCS(=O)(=O)n1cc2c3cc(ccc31)OCCCCCCCOc1cc(ccc1N1CCOCC1)Nc1ncc(Cl)c-2n1
InChIKey: SRCHFTHONDMTRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19/T790M/C797S triple mutant (unknown origin) in presence of ATP by FRET assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 626.18, ALogP 6.25, HBA 10, HBD 1, PSA 107.81, QED 0.28
Compound (SMILES): CC(=O)N(CC1CCN(c2ncc(C(=O)NO)cn2)CC1)C1(C(=O)NC(C)(C)C)CCNC1
InChIKey: OWXFJLMMOHBNLY-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 461.57, ALogP 0.31, HBA 8, HBD 4, PSA 139.79, QED 0.35
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCN(c5ccc(F)cc5)CC4)cc3OC)n2)c2ccccc21
InChIKey: YFKHBBSVSAISCF-BMSJAHLVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 577.66, ALogP 5.98, HBA 8, HBD 2, PSA 87.55, QED 0.22
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4c5c(c3)ncn5C(C)C(=O)N4)CC2)c(Cl)n1
InChIKey: WZGPHLLJOHCFMW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.93, ALogP 2.28, HBA 7, HBD 2, PSA 95.39, QED 0.59
Compound (SMILES): COCCn1cc(-c2cc(-c3cnn(CC(F)F)c3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: VLNBTHSIIOPDEU-JOCHJYFZSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 580.68, ALogP 5.06, HBA 8, HBD 1, PSA 86.44, QED 0.22
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(Cl)nc2)cc1OC
InChIKey: RVJDPMYILZZLAX-QGMBQPNBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) incubated for 1 hr by Ellman's method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 319.75, ALogP 2.52, HBA 5, HBD 1, PSA 72.81, QED 0.52
Compound (SMILES): Cc1nc2ccc(CN3CC(C)CN3C(=O)c3cc(Cl)ccc3-n3nccn3)cc2s1
InChIKey: JYRBXZIDSLBFTL-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 452.97, ALogP 4.35, HBA 7, HBD 0, PSA 67.15, QED 0.46
Compound (SMILES): Oc1ccc2c(c1)OC[C@H](c1ccc(F)cc1F)[C@@H]2c1ccc(OCCN2CC(CF)C2)cc1F
InChIKey: VVIHMMMNZQGSIT-YIXXDRMTSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at Gal4-fused ER-alpha (unknown origin) expressed in HEK293 cells assessed as inhibition of estradiol-induced ERE luciferase gene expression incubated for 24 hrs by Bright Glo reagent based luminescence analysis
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 487.49, ALogP 5.4, HBA 4, HBD 1, PSA 41.93, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3nc4ccc(-c5ccc(N6CCN(C)CC6)cc5)cc4[nH]3)cc2)cc1
InChIKey: IASOIYOTHPPDGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 30.59 nM (pChEMBL 7.510000228881836)
Descriptors: MW 517.63, ALogP 5.91, HBA 5, HBD 2, PSA 73.49, QED 0.29
Compound (SMILES): N/C(=N\O)c1ccc(NC(=O)Nc2ccc3[nH]ccc3c2)cc1
InChIKey: XYFJWXDKBAAZFU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using ATCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman's method
Measurement: IC50 = 7470 nM (pChEMBL 5.130000114440918)
Descriptors: MW 309.33, ALogP 2.91, HBA 3, HBD 5, PSA 115.53, QED 0.22
Compound (SMILES): O=C(c1cccc2ccccc12)N1CCN(c2ccc(O)cc2)CC1
InChIKey: OCCNMSOPCUMXKL-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL overexpressing HEK293T cell membrane using 4-NPA as substrate preincubated for 30 mins followed by substrate addition and measured every 1 min for 30 mins by absorption based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 332.4, ALogP 3.51, HBA 3, HBD 1, PSA 43.78, QED 0.78
Compound (SMILES): COc1cccc(CNC(=O)c2cc3cccc(-c4cccc5cnccc45)c3s2)c1
InChIKey: CQRCZKDMNQSUNJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of N-terminal GST-tagged human recombinant wild type ROCK2 (1 to 553 residues) expressed in baculovirus-infected Sf21 cells by HTRF KinEASE assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 424.53, ALogP 6.06, HBA 4, HBD 1, PSA 51.22, QED 0.37
Compound (SMILES): Cc1ccc(-c2nc(C3CC3)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(ccn6C)c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: QDHPTUXRGKVYLL-DGPALRBDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 691.86, ALogP 4.74, HBA 10, HBD 1, PSA 126.45, QED 0.26
Compound (SMILES): C[C@H]1CC[C@H](c2ccc3scnc3c2)N(C(=O)C(=O)Nc2cnc(N)c3c2COC3)C1
InChIKey: GPNYQLNNHKYZRJ-KPZWWZAWSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 in MTAP-null human HAP1 cells assessed as decrease in SDMA level incubated for 24 hrs by ICW assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 437.53, ALogP 3.24, HBA 7, HBD 2, PSA 110.44, QED 0.6
Compound (SMILES): CCS(=O)(=O)Nc1cc(Cl)cc(NC(=O)c2cc(-c3ccccn3)cs2)c1
InChIKey: BVCMSEQYPWEKEF-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase A (SINGLE PROTEIN), Homo sapiens
UniProt: Q08211
Assay: Inhibition of human DHX9 using double-stranded RNA and ATP as substrate pre-incubated for 15 mins followed by substrate addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 421.93, ALogP 4.48, HBA 5, HBD 2, PSA 88.16, QED 0.61
Compound (SMILES): N=S(=O)(/C=C/c1cccc(Cl)c1)c1ccccn1
InChIKey: PVLCAVUGJJEKOP-VQHVLOKHSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of human Nrf2 expressed in human U2OS cells assessed as release of Nrf2 from Keap1 by measuring beta-galactosidase mediated substrate hydrolysis incubated for 6 hrs by chemiluminescent signal based nuclear translocation assay
Measurement: EC50 = 7104 nM (pChEMBL 5.150000095367432)
Descriptors: MW 278.76, ALogP 3.81, HBA 3, HBD 1, PSA 53.81, QED 0.93
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(=O)NCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: PIXDCWNXVKSREK-OTHIDDPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal his-tagged SARS-CoV-2 Main protease expressed in Escherichia coli BL21 (DE3) using Dabcyl-TSAVLWSGFRICMK-Edans as substrate preincubated for 10 mins by microplate reader analysis
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 1819.98
Compound (SMILES): O=c1c(-c2ccc3ncn(C4CC4)c3c2)nc2cnc(NCC(F)(F)F)nc2n1-c1ccc(OC(F)F)cc1
InChIKey: CBZFLRVWKFZRJW-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of MAT2A (unknown origin) using L-methionine and ATP as substrate preincubated with compound for 10 mins followed by substrate addition and measured after 60 mins by kinase-glo max reagent based microplate reader analysis
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 543.46, ALogP 5.1, HBA 9, HBD 1, PSA 99.75, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(OCc2ccc(F)cc2)nc1NC(C)=O
InChIKey: BWKGKRJWSDXXOB-UHFFFAOYSA-N
Target: Voltage-gated potassium channel, KQT; KCNQ2(Kv7.2)/KCNQ3(Kv7.3) (PROTEIN COMPLEX), Homo sapiens
UniProt: O43525
Assay: Agonist activity at human KCNQ2/3 transfected in human HEK293 cells incubated for 30 mins by fluorimetric assay
Measurement: EC50 = 7610 nM (pChEMBL 5.119999885559082)
Descriptors: MW 317.32, ALogP 2.72, HBA 4, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): Cc1ccc(-c2nc(C)c(C(=O)N3CC[C@@H](C(=O)N4CCC(O)(Cn5cnc6c(-c7ccccc7)c[nH]c6c5=O)CC4)[C@H](c4ccccc4)C3)s2)cn1
InChIKey: XADBNXWXAVEAGB-VTIYRKAUSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of N-terminal double his-tagged catalytic domain human USP7 (208 to 560 residues) expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 30 mins followed by substrate addition by FLINT assay
Measurement: Ki = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 727.89, ALogP 5.83, HBA 9, HBD 2, PSA 137.31, QED 0.21
Compound (SMILES): O=C(N[C@@H](CSCc1ccccn1)C(=O)O)c1ncccc1O
InChIKey: KMBXCWNZAPWGKZ-NSHDSACASA-N
Target: Gamma-butyrobetaine dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O75936
Assay: Inhibition of BBOX (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 333.37, ALogP 1.3, HBA 6, HBD 3, PSA 112.41, QED 0.7
Compound (SMILES): Cc1ccc2c(=O)c3c(Cl)ccc(CC(=O)O)c3[nH]c2c1C
InChIKey: QGFHBJYLDMWLHE-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Binding affinity to His-tagged STING (unknown origin) incubated for 3 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 3.58, HBA 2, HBD 2, PSA 70.16, QED 0.71
Compound (SMILES): O=C(c1csc(N2CC[C@H](O)C2)n1)N1CCC2(CCOCC2)C1
InChIKey: NVHJWAMEOCRQMP-LBPRGKRZSA-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 > 1000 nM (pChEMBL 6)
Descriptors: MW 337.45, ALogP 1.36, HBA 6, HBD 1, PSA 65.9, QED 0.88
Compound (SMILES): O=C(CCl)NCCc1c[nH]c2ccccc12
InChIKey: VUOXPQXFKCXXFF-UHFFFAOYSA-N
Target: Serotonin N-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16613
Assay: Inhibition of AANAT (unknown origin)
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 236.7, ALogP 2.07, HBA 1, HBD 2, PSA 44.89, QED 0.78
Compound (SMILES): O=C(NO)c1cnc(N2CCC(CNCc3nnnn3C3CCCCC3)CC2)nc1
InChIKey: QTUPYHUZPOAUCM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of C-terminal His/FLAG-tagged recombinant full-length human HDAC1 (1 to 482 residues) extracted from baculovirus infected Sf9 insect cells using ZMAL (Z-Lys(Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 415.5, ALogP 1.09, HBA 10, HBD 3, PSA 133.98, QED 0.45
Compound (SMILES): CC(C)(C)OC(=O)Cn1cc(-c2ccc3c(c2)ncn3-c2ccc(CC(=O)Nc3cc(C(C)(C)C)no3)cc2)cn1
InChIKey: PHHSUISABAVWDE-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17948
Assay: Inhibition of FLT1 (unknown origin)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 554.65, ALogP 5.7, HBA 9, HBD 1, PSA 117.07, QED 0.26
Compound (SMILES): CCOC(=O)/C=C/C(=O)NCC(=O)NCc1ccccc1C(=O)NC1(c2cc(-c3cnn(C)c3)cc(-c3ccn(CC)n3)c2)CC1
InChIKey: QANHFWJJZUREJW-ZHACJKMWSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PL protease preincubated for 30 mins followed by substrate addition measured after 3 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 623.71, ALogP 3.24, HBA 9, HBD 3, PSA 149.24, QED 0.15
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)[C@@H]5[C@@H]6CN(C(=O)OC(C)(C)C)C[C@@H]65)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: ZJAONSNITJKVBE-LNXUZZFBSA-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 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 620.8, ALogP 5.87, HBA 6, HBD 2, PSA 93.8, QED 0.27
Compound (SMILES): C[C@@H]1CN(c2cccc(-c3csc(NC(=O)CNC(=O)c4ccn(S(C)(=O)=O)c4)n3)n2)C[C@H](C)O1
InChIKey: GERUIBRAQJUVIF-GASCZTMLSA-N
Target: SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51531
Assay: Inhibition of full length C-terminal his6/FLAG-tagged BRM (unknown origin) (1 to 1590 residues) incubated for 2 hrs by ADP-glo reagent based assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 518.62, ALogP 1.8, HBA 10, HBD 2, PSA 135.52, QED 0.48
Compound (SMILES): N#CCCN(Cc1ccncc1)C(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChIKey: CSBDCFBMYSMSMK-UHFFFAOYSA-N
Target: LIM domain kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53667
Assay: Binding affinity to LIMK1 (unknown origin) assessed as dissociation constant by KINOMEscan analysis
Measurement: Kd = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 420.49, ALogP 3.44, HBA 5, HBD 1, PSA 103.16, QED 0.6
Compound (SMILES): COc1cc(F)ccc1-c1cc(NC(=O)NC2CCN(C(=O)c3cc(Cc4n[nH]c(=O)c5ccccc45)ccc3F)CC2)ncc1Cl
InChIKey: SAFMVBSYHDMCPA-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 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 659.09, ALogP 5.94, HBA 6, HBD 3, PSA 129.31, QED 0.2
Compound (SMILES): c1cc(-c2n[nH]c3ncc(-c4ccc5c(c4)CCC(N4C6COCC4C6)CC5)cc23)ccn1
InChIKey: HTXGMSQRXYKVQH-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 437.55, ALogP 4.41, HBA 5, HBD 1, PSA 66.93, QED 0.48
Compound (SMILES): O=C(N[C@H]1C[C@@H](c2ccccc2)C1)c1c(-c2ccc(F)cc2)nc2occn12
InChIKey: LZFISQFOUXESDH-MAEOIBBWSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human CAR expressed in human HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by Luciferase reporter gene assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 375.4, ALogP 4.41, HBA 4, HBD 1, PSA 59.54, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)c2cccc(-c3ccc(CN4CCOCC4)cc3)c2)cc1
InChIKey: CQAGQXZIAQNGAP-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53634
Assay: Inhibition of human recombinant Cathepsin C using Gly-Phe-AFC as substrate preincubated for 3 hrs followed by substrate addition and measured after 1 hr by fluorescence based multifunctional microplate reader analysis
Measurement: IC50 = 770.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 429.52, ALogP 4.4, HBA 4, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): O=C(NCCCC[C@H](NC(=O)C1CN2CCC1CC2)c1ncc(-c2ccc3ccccc3c2)[nH]1)c1c(O)cccc1F
InChIKey: VYAGQGPOHLVGNO-GPNIZQGCSA-N
Target: Histone deacetylase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92769
Assay: Inhibition of HDAC2 (unknown origin) incubated for 30 mins by ALIS assay
Measurement: IC50 = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 569.68, ALogP 5.17, HBA 5, HBD 4, PSA 110.35, QED 0.2
Compound (SMILES): C=CC(=O)Nc1ccc(-c2c(-c3ccc(Oc4cccc(C)n4)cc3)c(C(N)=O)c3sccn23)cc1
InChIKey: DYPZPFBMWLIPLU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using fluorescein-Poly GAT as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins in presence of ATP by microplate reader based analysis
Measurement: IC50 = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 494.58, ALogP 6.05, HBA 6, HBD 2, PSA 98.72, QED 0.27
Compound (SMILES): O=C(NO)c1ccc(CN2CCCc3cc(F)cnc32)c(F)c1
InChIKey: FEIZVEPXICVFFX-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 2.62 nM (pChEMBL 8.579999923706055)
Descriptors: MW 319.31, ALogP 2.43, HBA 4, HBD 2, PSA 65.46, QED 0.67
Compound (SMILES): CNC(=O)C1CC=C(c2cc(NC(=O)c3ccc(F)cc3Cl)cnc2OC)CC1
InChIKey: WSOZLMZACCYDAW-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.87, ALogP 4.06, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CCc1cc(=O)[nH]c(-n2nc(C)cc2N[C@@H](C)c2cccc(C(F)(F)F)c2)n1
InChIKey: SWNZIAZATRNKOF-LBPRGKRZSA-N
Target: Adenylate cyclase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08828
Assay: Inhibition of adenylyl cyclase 1 (unknown origin) expressed in AC3/AC6 knockout HEK293 cells assessed as reduction in A23187-stimulated cAMP accumulation preincubated with 30 mins followed by A23187 addition and measured after 1 hrs in presence of IBMX by HTRF assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 391.4, ALogP 4.02, HBA 5, HBD 2, PSA 75.6, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(N2CCN(Cc3cc4ncnc5c4c(c3F)NC(=O)N5C)CC2)c(C)n1
InChIKey: HXBOKGLUYQMFSE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) measured after 2 hrs by ELISA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 464.51, ALogP 2.14, HBA 7, HBD 2, PSA 106.59, QED 0.61
Compound (SMILES): CC(=O)c1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: QAPLLQSUWNDGSK-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 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 283.41, ALogP 3.58, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CNS(=O)(=O)c1ccc(-c2nnn(C)c2NC(=O)O[C@H](C)c2ccccc2Cl)cc1
InChIKey: DVOZVVOWERPATD-GFCCVEGCSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor in serum starved human TWNT-4 cells assessed as nuclear translocation pre-incubated for 1 hr followed by LPA stimulation and measured after 30 min by MRTF-A assay
Measurement: EC50 = 893 nM (pChEMBL 6.050000190734863)
Descriptors: MW 449.92, ALogP 3.35, HBA 7, HBD 2, PSA 115.21, QED 0.6
Compound (SMILES): COc1cccc2c(NC34CC(NS(N)(=O)=O)(C3)C4)c(C#N)cnc12
InChIKey: INXYYGQSVXLBES-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of recombinant human ENPP1 transfected in HEK293T cells using cGAMP as substrate at pH 7.5 measured after 3.5 hrs by luminescence based AMP-glo assay
Measurement: IC50 = 6.22 nM (pChEMBL 8.210000038146973)
Descriptors: MW 359.41, ALogP 1, HBA 6, HBD 3, PSA 130.13, QED 0.73
Compound (SMILES): O=C(CCOc1ccc(-c2ccc(F)cc2)cn1)Nc1ccc(F)cc1
InChIKey: UFPQVTOPNCIONX-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 354.36, ALogP 4.43, HBA 3, HBD 1, PSA 51.22, QED 0.71
Compound (SMILES): CN1CCN(c2ccc(-c3ccc4nc(-c5ccc(C(=O)Nc6ccccc6)cc5)[nH]c4c3)cc2)CC1
InChIKey: VHZOEOTVVNVBRS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of full-length recombinant human PAK4 (1 to 591 residues) expressed in baculovirus expression system by ADP-Glo Max assay
Measurement: IC50 = 82.19 nM (pChEMBL 7.079999923706055)
Descriptors: MW 487.61, ALogP 5.9, HBA 4, HBD 2, PSA 64.26, QED 0.32
Compound (SMILES): COc1cc(CNC(=O)C2CCN(C(C)c3c(C)sc4ccccc34)CC2)ccn1
InChIKey: LTAYGLWWHCMFBW-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of N-terminal 6His-tagged SARS-CoV-2 wild type PLpro extracted from Escherichia coli BL21 (DE3) cells incubated for 60 mins by FRET assay
Measurement: IC50 > 98000 nM (pChEMBL 4.008999824523926)
Descriptors: MW 423.58, ALogP 4.7, HBA 5, HBD 1, PSA 54.46, QED 0.62
Compound (SMILES): C=CC(=O)N1Cc2nc(-c3cc(Oc4nc(F)ccc4F)ccc3F)n(-c3cc(=O)[nH]cn3)c2C1
InChIKey: BMIVMIJKRMSFQO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR D770_N771insSVD mutant (unknown origin) expressed in human NCI-H2073 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by HTRF assay
Measurement: IC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 480.41, ALogP 3.26, HBA 7, HBD 1, PSA 106, QED 0.35
Compound (SMILES): Cn1c(C(=O)NC2(C)CCS(=O)(=O)CC2)nc2ccc(Oc3ncc(F)cc3OCC(F)(F)F)cc21
InChIKey: XJLRPXUGWRXYMC-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96PD7
Assay: Inhibition of human DGAT2 expressed in baculovirus infected Sf9 cells using diolein/13C oleoyl-CoA as substrate by measuring [13C]18-triolein production by LC/MS/MS analysis
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 530.5, ALogP 3.54, HBA 8, HBD 1, PSA 112.41, QED 0.49
Compound (SMILES): Cc1cocc1-c1ccc(C(=O)Nc2cnc(N3CCN(c4ccccn4)C[C@@H]3C)nc2)cn1
InChIKey: QCJUQSWVJQCEAF-SFHVURJKSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: Displacement of [3H]-1 from alpha-synuclein (unknown origin) in human brain homogenate assessed as inhibition constant incubated for 90 mins by radioligand binding assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.52, ALogP 3.8, HBA 8, HBD 1, PSA 100.28, QED 0.49
Compound (SMILES): CC(C)N1C(=O)C(NC(=S)SCC(=O)NC(=O)Nc2ccccn2)N=C(c2ccccc2)c2ccccc21
InChIKey: YPNBSUYINJVIAD-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 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 546.68, ALogP 3.96, HBA 7, HBD 3, PSA 115.79, QED 0.4
Compound (SMILES): COc1ccc(-c2ccn[nH]2)cc1-n1cc(NS(=O)(=O)C2CCCC2)nn1
InChIKey: ZJWUZCIQTXGACW-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT6A (SINGLE PROTEIN), Homo sapiens
UniProt: Q92794
Assay: Inhibition of KAT6A (unknown origin)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 388.45, ALogP 2.35, HBA 7, HBD 2, PSA 114.79, QED 0.67
Compound (SMILES): CC(C)c1cccc(=O)c(OCc2ccccc2[N+](=O)[O-])c1
InChIKey: ZITGMEASRPIFLI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA-I incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 299.33, ALogP 3.66, HBA 4, HBD 0, PSA 69.44, QED 0.62
Compound (SMILES): O=C(CCCC(=O)N1CCc2c([nH]c3ccccc23)C1)NO
InChIKey: YTXNAKSUXKPFSJ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 301.35, ALogP 1.73, HBA 3, HBD 3, PSA 85.43, QED 0.59
Compound (SMILES): CC(C)CCN1CCC(Cc2cc(O)c(N3CC(=O)NS3(=O)=O)c(F)c2)C1
InChIKey: WMSVIZMUJGVDGD-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of full length human recombinant PTPN2 (1 to 387 residues)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 399.49, ALogP 1.62, HBA 5, HBD 2, PSA 89.95, QED 0.76
Compound (SMILES): O=C(O)CN1C(=O)S/C(=C\c2cn(Cc3ccc(Cl)cc3Cl)c3ccccc23)C1=O
InChIKey: QDAIZYBMTXCMDS-WSVATBPTSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of male Wistar rat lens ALR2 using D,L-glyceraldehyde as substrate assessed as NADPH consumption by spectrophotometric analysis
Measurement: IC50 = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 461.33, ALogP 5.12, HBA 5, HBD 1, PSA 79.61, QED 0.53
Compound (SMILES): N#Cc1ccc(Nc2nccc(Oc3ccc4cccnc4c3Br)n2)cc1
InChIKey: RJWYLGVWFYCIKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of wild type HIV-1 Reverse transcriptase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 418.25, ALogP 5.19, HBA 6, HBD 1, PSA 83.72, QED 0.49
Compound (SMILES): Cc1ccc(-c2cc3c(NCCN4CCN(C(=O)c5cccnc5)CC4)ccnc3[nH]2)c(-c2ccccc2)c1
InChIKey: YAEYZSILYKDWRO-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 516.65, ALogP 5.47, HBA 5, HBD 2, PSA 77.15, QED 0.3
Compound (SMILES): CN(CC(F)CCl)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: IMWMHDNSNSRBIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 310.73, ALogP 1.79, HBA 4, HBD 0, PSA 80.52, QED 0.46
Compound (SMILES): CCc1cc2ncc(CN3CC=C(c4ccc([N+](=O)[O-])cc4F)CC3)cc2[nH]c1=O
InChIKey: GIENHILYUGWIFD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 (unknown origin) preincubated with compound for 10 mins followed by DNA and NAD+ addition and measured after 60 mins by chemiluminescence based envision reader analysis
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 408.43, ALogP 3.82, HBA 5, HBD 1, PSA 92.13, QED 0.51
Compound (SMILES): O=C(CCCCCCCCn1c2cc3c(cc2c2ncc4ccccc4c21)OCO3)NO
InChIKey: JEKFLLWKTZZHNX-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of HDAC1 (unknown origin)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 433.51, ALogP 5.31, HBA 6, HBD 2, PSA 85.61, QED 0.21
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(B(O)O)cc1
InChIKey: NLDIHLLFIZZHSA-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of His-tagged SARS-CoV-2 papain-like protease (PLpro) incubated for 30 mins by FRET assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 319.21
Compound (SMILES): CC(F)CN(CCCN1C(=O)c2ccccc2C1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: ZOKXGWLFPXEOFZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human CA-IV-catalysed CO2 hydration activity incubated for 15 min by Phenol red dye based assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 449.46, ALogP 2.63, HBA 6, HBD 0, PSA 117.9, QED 0.33
Compound (SMILES): CC(C)(C)NC(=O)Nc1ccc(Oc2ccnc(-c3cnn(CCCCCCC(=O)NO)c3)c2)cc1
InChIKey: BKCCBYBKUNAYJX-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed substrate addition and measured after 1 hr by caliper EZ reader II analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.6, ALogP 5.11, HBA 7, HBD 4, PSA 130.4, QED 0.17
Compound (SMILES): CC[C@@H](c1ccncc1)N(C)C(=O)N[C@@H]1COCC1(F)F
InChIKey: IWPDGCIWIASHHM-NWDGAFQWSA-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 = 602 nM (pChEMBL 6.21999979019165)
Descriptors: MW 299.32, ALogP 2.21, HBA 3, HBD 1, PSA 54.46, QED 0.93
Compound (SMILES): O=c1[nH]c2ccc(CCN(CCc3ccccc3)CC3CCC3)cc2[nH]1
InChIKey: FRVVXJVEYWJPGW-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human KOR stably expressed in CHO-K1 cell membranes assessed as increase in [35S]GTPgammaS binding
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.48, ALogP 3.74, HBA 2, HBD 2, PSA 51.89, QED 0.65
Compound (SMILES): C[C@@H](Nc1nc(NC(C)(C)C)nc(C2=CC(O)CCC2)n1)C(F)(F)F
InChIKey: YYMUISCSEZXLOW-BFHBGLAWSA-N
Target: Isocitrate dehydrogenase [NADP], mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P48735
Assay: Inhibition of IDH2 R140Q mutant (unknown origin) using alpha-ketoglutarate as substrate preincubated with compound for 16 hrs followed by substrate addition and measured after 1 hr in presence of NADPH by fluorescence based analysis
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 359.4, ALogP 3.37, HBA 6, HBD 3, PSA 82.96, QED 0.76
Compound (SMILES): CCC(=O)N1CCC(NC(=O)NC2CCN(C(=O)Cc3cc(OC)cc(OC)c3)CC2)CC1
InChIKey: ZCYCQZIFSKVXPD-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 = 163 nM (pChEMBL 6.789999961853027)
Descriptors: MW 460.58, ALogP 1.94, HBA 5, HBD 2, PSA 100.21, QED 0.65
Compound (SMILES): O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(CC(F)(F)F)C1=O)c1ccc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIKey: SLMBMWIBJWYEMS-WPGLZZBSSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Displacement of 125I-hCGRP from human CLR/RAMP1 receptor expressed from HEK293 cell membrane coexpressing CLR/RAMP1 assessed as dissociation constant
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 584.55, ALogP 4.42, HBA 4, HBD 2, PSA 91.4, QED 0.44
Compound (SMILES): CCO[C@@H](c1cc(O)cc(O)c1)C(c1ccc(O)cc1)c1c(O)cc(O)cc1/C=C/c1ccc(O)cc1
InChIKey: OTAFLIIDAXMNRZ-PSCKXSSMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of ACE (unknown origin) preincubated for 5 mins followed by substrate addition and measured immediately by fluorescence plate reader analysis
Measurement: IC50 = 33300 nM (pChEMBL 4.480000019073486)
Descriptors: MW 500.55, ALogP 6, HBA 7, HBD 6, PSA 130.61, QED 0.16
Compound (SMILES): S=C(Nc1ccc2nc(-c3ccco3)c(-c3ccco3)nc2c1)Nc1ccccn1
InChIKey: UUEKJNUNQQJQTD-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q6B0I6
Assay: Inhibition of KDM4D (unknown origin) incubated for 60 mins by microplate reader analysis
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 413.46, ALogP 5.35, HBA 6, HBD 2, PSA 89.01, QED 0.38
Compound (SMILES): O=C(NCc1cnn2ccccc12)c1cc(Cl)ccc1Cl
InChIKey: KGXMSRVIRJIPLC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Positive allosteric modulation of tetracycline-inducible wild type human mGLU1 receptor expressed in human T-REx-293 cells incubated for 2.5 mins by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 3790 nM (pChEMBL 5.420000076293945)
Descriptors: MW 320.18, ALogP 3.57, HBA 3, HBD 1, PSA 46.4, QED 0.8
Compound (SMILES): OCCOCCNc1cc(-c2cccnc2)nc2c(-c3ccccc3)cnn12
InChIKey: WNLDCUJQJXNFAR-UHFFFAOYSA-N
Target: Aryl hydrocarbon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35869
Assay: Antagonist activity at AHR receptor in human Huh-7 cells transfected with CYP1A1 regulated luciferase reporter gene assessed as inhibition of TCDD-induced receptor activation incubated for 20 hrs by dual luciferase assay
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 375.43, ALogP 2.88, HBA 7, HBD 2, PSA 84.57, QED 0.46
Compound (SMILES): CC[C@@H]1C(=O)N(C)c2ccc(Nc3ncc(F)c(-c4c(C5CCC5)nn(C)c4C)n3)cc2N1C(C)C
InChIKey: NRTPGTCWQZKXFR-HXUWFJFHSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 2 to 4 hrs under dark condition by FP assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 491.62, ALogP 5.31, HBA 7, HBD 1, PSA 79.18, QED 0.5
Compound (SMILES): COCCn1cc(-c2cc(-c3cncs3)cc([C@@H](C)NC(=O)c3cc(OCCN(C)C)ccc3C)c2)cn1
InChIKey: XXNNAIAIBJRYFG-OAQYLSRUSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 Main protease using Dabcyl-KLSAVLQSGFRKM-Edans-NH2 as substrate incubated for 30 mins by by FRET based enzymatic assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 533.7, ALogP 5.06, HBA 8, HBD 1, PSA 81.51, QED 0.27
Compound (SMILES): O=C(/C=C/c1c(Cl)c(O)c(O)c(O)c1Cl)c1ccccc1F
InChIKey: FVAJFXYIQQEEBS-AATRIKPKSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 3CLPro using DabcylKNSTLQSGLRK-Edans as substrate preincubated for 30 mins followed by substrate addition measured after 20 mins by FRET assay
Measurement: IC50 = 236.9 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.14, ALogP 4.15, HBA 4, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): COc1ccc2c3c1O[C@H]1C[C@@H](OC(=O)NC4CCN(Cc5ccc(F)cc5F)CC4)C=C[C@@]31CCN(C)C2
InChIKey: CPURJSRAAXYWPA-UUOHFWCXSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE measured after 10 mins by Ellman's method
Measurement: IC50 = 1204 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.62, ALogP 4.53, HBA 6, HBD 1, PSA 63.27, QED 0.56
Compound (SMILES): CC(C)(C)[C@H](NC(=O)c1cc2cc(C(F)(F)P(=O)(O)O)ccc2s1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H](c2ccccc2)C1
InChIKey: XJMPZQXGQKJTAV-RCSBWOJUSA-N
Target: Signal transducer and activator of transcription 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P42226
Assay: Binding affinity to N-terminal his6-tgged STAT6 (unknown origin) (113 to 658 residues) assessed as inhibition constant incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 661.71, ALogP 5.67, HBA 5, HBD 3, PSA 127.25, QED 0.28
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2CCCN2Cc2ccn(-c3ccccc3C)n2)c1
InChIKey: MNFCSGNNZSSKJS-UHFFFAOYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R by FLIPR assay
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 427.51, ALogP 3.33, HBA 7, HBD 0, PSA 72.08, QED 0.49
Compound (SMILES): Cc1nc(C)c(-c2cc3c(=O)n(C)cc(-c4cc(C(C)(C)O)c(F)cc4Oc4c(C)cc(F)cc4C)c3o2)[nH]1
InChIKey: QEVFIYWZAGUZHS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of N-terminal GST fused his tagged human BRD4 BD1 (42 to 168 residues) extracted from Escherichia coli BL21 (DE3) cells using biotinylated tetraacetylated Histone H4 peptide SGRG-K(Ac)-GG-K(Ac)-GLG-K(Ac)-GGA-K(Ac)-RHRK-Biotin as substrate incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 2336 nM (pChEMBL 5.630000114440918)
Descriptors: MW 533.58, ALogP 6.72, HBA 6, HBD 2, PSA 93.28, QED 0.26
Compound (SMILES): Cc1[nH]c(C(=O)Nc2ccc(C(N)=O)cc2C(=O)N2CCN(C)CC2)c(Cl)c1Cl
InChIKey: RICQHPKRLQGARF-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of human DNA topoisomerase 2-alpha using supercoiled pNO1 plasmid as substrate incubated for 30 mins by fluorescence based microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 438.32, ALogP 2.37, HBA 4, HBD 3, PSA 111.53, QED 0.68
Compound (SMILES): O=C1NCCCCN[C@@H]2CC[C@H](C2)Nc2ncc(C(F)(F)F)c(n2)-c2c[nH]c3cc1ccc23
InChIKey: YLHHXTKLLQPHBF-HUUCEWRRSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of CDK7/CyclinH/MAT1 (unknown origin) in presence of ATP by kinase activity assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 458.49, ALogP 4.09, HBA 5, HBD 4, PSA 94.73, QED 0.41
Compound (SMILES): Nc1c2c(nc3ccc(-c4ccc(F)nc4)cc13)CCCC2
InChIKey: IRECKSKASFTPJH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of recombinant human AChE using ATC iodide as substrate preincubated for 5 mins followed by substrate addition by Ellman's method
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 293.34, ALogP 3.9, HBA 3, HBD 1, PSA 51.8, QED 0.69
Compound (SMILES): CC[C@H](C)[C@H]1CN(c2nc3cc(Cl)ccc3o2)CCCN1C(=O)c1cc(C)ccc1-n1nccn1
InChIKey: CRLKYMWQHWKXAE-FDDCHVKYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H]SB-674042 from recombinant human OX1R extracted from HEK293T membrane by radioligand binding assay
Measurement: IC50 = 0.72 nM (pChEMBL 9.140000343322754)
Descriptors: MW 493.01, ALogP 5.14, HBA 7, HBD 0, PSA 80.29, QED 0.38
Compound (SMILES): COc1ccc(C(C)=O)c(OC(=O)N(C)Cc2ccc(F)cc2)c1
InChIKey: HHOZGEPOIPPTLF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine BuChE using butyrylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 20 mins by Ellman's method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 331.34, ALogP 3.67, HBA 4, HBD 0, PSA 55.84, QED 0.78
Compound (SMILES): NC1=CC(=O)c2ccc(Nc3ccccc3)nc2C1=O
InChIKey: MFLJUVUYTMVVMN-UHFFFAOYSA-N
Target: Protein-glutamine gamma-glutamyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P21980
Assay: Inhibition of TGase 2 (unknown origin) activity assessed as incorporation of BAPA into fibrinogen array measured after 30 mins based high-throughput on-chip TGase2 activity assay
Measurement: IC50 = 11070 nM (pChEMBL 4.960000038146973)
Descriptors: MW 265.27, ALogP 2.05, HBA 5, HBD 2, PSA 85.08, QED 0.87
Compound (SMILES): [2H]C([2H])([2H])n1cc(-c2ccnc(Nc3cc(NC(=O)C=C)c(N4CCC(N5CCN(C)CC5)CC4)cc3OC)n2)c2ccccc21
InChIKey: BRZAKKLIBFJRFV-HPRDVNIFSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR (unknown origin) using Glu/Tyr as substrate incubated for 1 hr by ELISA
Measurement: IC50 = 221.7 nM (pChEMBL 6.650000095367432)
Descriptors: MW 580.74, ALogP 4.73, HBA 9, HBD 2, PSA 90.79, QED 0.29
Compound (SMILES): CCN(C(=O)c1cc(-c2ccc(C)cc2)c(O)cc1O)c1ccc(CN2CCN(CC(O)(Cn3cncn3)c3ccc(F)cc3F)CC2)cc1
InChIKey: BSELFVFBOMJSCR-UHFFFAOYSA-N
Target: Heat shock protein 90 homolog (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P46598
Assay: Inhibition of HSP90 extracted from Candida albicans SC5314 lysate using FITC-Geldanamycin as substrate incubated for 6 hrs by fluorescence polarization assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 682.77, ALogP 5.32, HBA 9, HBD 3, PSA 118.19, QED 0.17
Compound (SMILES): C[C@H](c1cccc2ccccc12)N(C)Cc1cnc2c(O)cccn12
InChIKey: KILXAFMZXCTRIG-OAHLLOKOSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of C-terminal His-tagged SARS-CoV-2 papain-like protease (PLpro) (1564 to 1876 residues) extracted from Escherichia coli BL21 (DE3) cells using Dabcyl-KTSAVLQ/SGFRKME as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 331.42, ALogP 4.39, HBA 4, HBD 1, PSA 40.77, QED 0.6
Compound (SMILES): COc1ccc2c(OCc3nnc4ncc(-c5ccc(O)cc5)nn34)ccnc2c1
InChIKey: FMLDEUXJWZXSPN-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) incubated for 60 mins by ELISA analysis
Measurement: IC50 = 0.33 nM (pChEMBL 9.479999542236328)
Descriptors: MW 400.4, ALogP 3.03, HBA 9, HBD 1, PSA 107.55, QED 0.48
Compound (SMILES): COc1cc(-c2cccc(CC(=O)Nc3ccc4nc(C)cc(N)c4c3)c2)cc(OC)c1OC
InChIKey: MFKSVBHRZJEEFI-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 = 7980 nM (pChEMBL 5.099999904632568)
Descriptors: MW 457.53, ALogP 5, HBA 6, HBD 2, PSA 95.7, QED 0.41