lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc2c(cc1OCC(C)C)CC(Cc1ccncc1)C2=O
InChIKey: LCEXEXLUPAXXNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated with enzyme for 20 mins followed by substrate addition and measured after 10 mins by Ellman's method
Measurement: IC50 = 64300 nM (pChEMBL 4.190000057220459)
Descriptors: MW 325.41, ALogP 3.72, HBA 4, HBD 0, PSA 48.42, QED 0.81
Compound (SMILES): Cc1cc(C)cc(C(C#N)c2nc(SC(C)C)[nH]c(=O)c2C)c1
InChIKey: KRJXZUMBHVMSQL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type p66/p51 HIV-1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 327.45, ALogP 3.85, HBA 4, HBD 1, PSA 69.54, QED 0.68
Compound (SMILES): CCC(=O)N(CCc1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: QANKPCFFLUNJJN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes by microbeta scintillation counting method
Measurement: Ki = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 364.53, ALogP 4.17, HBA 2, HBD 0, PSA 23.55, QED 0.7
Compound (SMILES): O=[N+]([O-])/C=C/c1cccc(OCC2CCCCC2)c1
InChIKey: CGNWKDGSQDJBSA-MDZDMXLPSA-N
Target: Toll-like receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60603
Assay: Antagonist activity at human TLR2 in HEK-Blue hTLR2 cells assessed as inhibition of Pam3CSK4-induced receptor activation preincubated with Pam3CSK4 followed by compound addition and measured 24 hrs by Quanti-Blue based SEAP reporter gene assay
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 261.32, ALogP 3.89, HBA 3, HBD 0, PSA 52.37, QED 0.6
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(O)cc2)cc1
InChIKey: BUWUYDGHWFONNM-CXUHLZMHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity to human CA1 assessed as inhibition constant by stopped-flow CO2 hydration assay
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 319.34, ALogP 0.8, HBA 5, HBD 3, PSA 121.85, QED 0.57
Compound (SMILES): COc1cccc(N(C)C(=O)/C=C/c2ccc(Cl)cc2)c1
InChIKey: RNFPBRHMGNSMCT-DHZHZOJOSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in human HEK293 cells assessed as inhibition of capsaicin-induced influx by measuring intracellular calcium accumulation by fura-2 dye based fluorimetric assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 301.77, ALogP 4.02, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): C#CCOc1c(OC)cc(C2C(C#N)=C(N)Oc3c2ccc2ccccc32)cc1OC
InChIKey: OZIYMFFXZNGZRQ-UHFFFAOYSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Homo sapiens
UniProt: P10242
Assay: Inhibition of c-Myb (unknown origin) expressed in HEK293T cells measured after 16 hrs by steady-glo luciferase reporter gene assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 412.45, ALogP 4.09, HBA 6, HBD 1, PSA 86.73, QED 0.64
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(C2=NN(C(=O)c3ccc(Br)cc3)C(c3ccccc3)C2)cc1
InChIKey: VSQXKEVSUSRVLZ-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of biotin-linker-Beclin 1 BH3 peptide binding to human C-terminal 6His-tagged Bcl-2 (1 to 218 residues) expressed in Escherichia coli BL21 Star (DE3) pLysS measured after 3 hrs by AlphaLISA assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 520.43, ALogP 6.79, HBA 4, HBD 1, PSA 71, QED 0.41
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3cc(O)ccc3c2)cc1C(=O)Nc1cnc(Nc2cccc(N)c2)nc1
InChIKey: FOKYFSPHYRIEJZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Blk (SINGLE PROTEIN), Homo sapiens
UniProt: P51451
Assay: Inhibition of wild type N-terminal GST tagged BLK (unknown origin) (1 to 505 residues) expressed in sf21 insect cell using TK as substrate incubated for 50 mins in presence of ATP by HTRF assay
Measurement: IC50 = 14.2 nM (pChEMBL 7.849999904632568)
Descriptors: MW 504.55, ALogP 5.47, HBA 7, HBD 5, PSA 142.26, QED 0.19
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIKey: BURCUJYAYFUDGS-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 420.32, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): CC(=O)Nc1ccc(Nc2nc(Cl)nc(N[C@@H](CC(C)C)C(=O)OC(C)(C)C)n2)cc1
InChIKey: ALSIORZWSDEYHT-INIZCTEOSA-N
Target: Atrial natriuretic peptide receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17342
Assay: Binding affinity to CM5 sensor chip immobilized human NPR-C (27 to 541 residues) assessed as dissociation constant by surface plasmon resonance analysis
Measurement: Kd = 36900 nM (pChEMBL 4.429999828338623)
Descriptors: MW 448.96, ALogP 4.4, HBA 8, HBD 3, PSA 118.13, QED 0.51
Compound (SMILES): COc1cc(OC)c2c(=O)c(OCc3ccccc3)c(-c3ccccc3)oc2c1
InChIKey: SYAPZOACBBPGKH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity to PPARgamma (unknown origin) assessed as inhibition constant by Lanthascreen TR-FRET assay relative to control
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 388.42, ALogP 5.06, HBA 5, HBD 0, PSA 57.9, QED 0.46
Compound (SMILES): CS(C)(=O)=Nc1ccc(-c2ccc(-c3nc4cc(O[C@@H]5CO[C@H]6[C@@H]5OC[C@H]6O)[nH]c4cc3F)cc2)nc1
InChIKey: QOUCWMXCPGCHJJ-SAZLYLDSSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using mephenytoin as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 524.57, ALogP 3.7, HBA 8, HBD 2, PSA 118.92, QED 0.41
Compound (SMILES): C=CC(=O)N1CCC(Nc2ncnc3[nH]cc(C(=O)N4CC(Oc5ccccc5)C4)c23)CC1
InChIKey: XHGHIJJNDVYRQW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 593.1 nM (pChEMBL 6.230000019073486)
Descriptors: MW 446.51, ALogP 2.45, HBA 6, HBD 2, PSA 103.45, QED 0.56
Compound (SMILES): COC(=O)Nc1cc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)ccn1
InChIKey: PFMMJDPMFCVRCB-IBGZPJMESA-N
Target: AP2-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2M2I8
Assay: Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelled Aha-KEEQSQITSQVTGQIGWR-NH2 peptide as substrate incubated for 3 hrs in presence of ATP by electrophoretic analysis
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 392.89, ALogP 4.12, HBA 6, HBD 2, PSA 99.36, QED 0.73
Compound (SMILES): Cc1[nH]c(CC2C(=O)Nc3ccc(F)cc32)c(C)c1C(=O)NC[C@@H](O)CN1CCOCC1
InChIKey: DRZDZNBZAWMIKO-PYUWXLGESA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Binding affinity to RIPK1 (unknown origin)
Measurement: Kd = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 444.51, ALogP 1.47, HBA 5, HBD 4, PSA 106.69, QED 0.52
Compound (SMILES): COc1cc(F)ccc1-c1ccnc2[nH]c(-c3ccc(CN4CCOCC4)cc3)nc12
InChIKey: FYHSDKCDJZHNOM-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of CDK9 (unknown origin) using FITC-X-GSRTPMY-NH2 as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins in the presence of ATP at Km concentration by plate reader analysis
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.47, ALogP 4.27, HBA 5, HBD 1, PSA 63.27, QED 0.52
Compound (SMILES): O=C(Nc1nc2cccc([C@@H]3CCC4(CCN(C(=O)[C@@H]5CC5(F)F)CC4)C3)n2n1)C1CC1
InChIKey: QEDMOQUVDLNINX-CVEARBPZSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant human JAK1 using MGEEPLYWSFPAKKK as substrate incubated for 40 mins in presence of Mg/ATP mixture by [gamma p33]-ATP based scintillation counting method
Measurement: IC50 = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 443.5, ALogP 3.61, HBA 5, HBD 1, PSA 79.6, QED 0.78
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C(=O)CCCCCCOc5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3OC)nc2N1CC1CCCCC1
InChIKey: MJKCEEDXZGWAIW-RKROREJRSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of recombinant full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric scintillation counting method
Measurement: IC50 = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 944.11, ALogP 6.12, HBA 15, HBD 3, PSA 223.18, QED 0.08
Compound (SMILES): CC1(C)COc2ccccc2C1=O
InChIKey: XGZPZEWXJIKIIG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylcholine iodide as a substrate and measured for 125 sec by DTNB based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 176.22, ALogP 2.29, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC(C)(C)c1csc2nc(Cl)nc(NCc3ccc(O)cc3)c12
InChIKey: ORHDXHDDZQSOCH-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha (unknown origin) co-expressed wih Gal4-alphaII-VP16 transfected in human HepG2 cells incubated for 24 hrs by LiSA assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 347.87, ALogP 4.96, HBA 5, HBD 2, PSA 58.04, QED 0.66
Compound (SMILES): COc1ccc(N2Cc3c(C)nc(NCC4CC4)nc3C3(CCN(Cc4ccccc4F)C3)C2=O)cc1
InChIKey: RSWNEOWVTGJWBS-UHFFFAOYSA-N
Target: S-adenosylmethionine synthase isoform type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31153
Assay: Inhibition of recombinant human MAT2A expressed in baculovirus infected Sf9 cells assessed as S-adenosyl methionine production using L-methionine as substrate preincubated for 60 mins followed by substrate addition and measured after 60 mins in presence of ATP
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 501.61, ALogP 4.45, HBA 6, HBD 1, PSA 70.59, QED 0.52
Compound (SMILES): Nc1cc(-c2ccc(-c3ccc(O)c(O)c3)cc2)ccc1C(=O)O
InChIKey: PPLCQGRPDWUMMR-UHFFFAOYSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Binding affinity to PPM1B (unknown origin) expressed in Escherichia coli BL21 assessed as inhibition constant using pNPP as substrate by absorbance based analysis
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 321.33, ALogP 3.71, HBA 4, HBD 4, PSA 103.78, QED 0.43
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC2CNC2)CC1=O
InChIKey: MMXZBWUUJPEPKD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 446.56, ALogP 1.79, HBA 8, HBD 2, PSA 91.21, QED 0.57
Compound (SMILES): CN1CCC(O/N=C2C(=C3/C(=O)Nc4ccccc43)/Nc3ccccc3/2)CC1
InChIKey: STYZRNSOORYOAO-GRXPJKNZSA-N
Target: Serine/threonine-protein kinase tousled-like 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86UE8
Assay: Binding affinity to full length FLAG/HA/Strep-tagged TLK2 (388 to 772 residues) (unknown origin) transfected in HEK293T cells by Alexa Fluor 647 staining based FRET assay
Measurement: IC50 = 33.15 nM (pChEMBL 7.480000019073486)
Descriptors: MW 374.44, ALogP 3.29, HBA 5, HBD 2, PSA 65.96, QED 0.63
Compound (SMILES): Cl.NCC(NC(=O)c1cccc(-c2cccs2)c1)c1ccc(O)cc1
InChIKey: ABDZVRIUTUURSG-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase supercoiling activity using pBR322 as substrate incubated for 30 mins measured by gel-based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.43, ALogP 3.55, HBA 4, HBD 3, PSA 75.35, QED 0.67
Compound (SMILES): O=C(/C=C/C1CCN(Cc2ccc(Cl)cc2)CC1)NO
InChIKey: CEIJUVYDKUWFPZ-ZZXKWVIFSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Danio rerio
UniProt: F1QCV2
Assay: Inhibition of zebra fish HDAC10 using Ac-spermidine-AMC as substrate incubated for 25 mins and measured by fluorescence assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 294.78, ALogP 2.61, HBA 3, HBD 2, PSA 52.57, QED 0.51
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(Cl)ccc1Cl)B(O)O
InChIKey: RRYHKPRASFIXKE-OALUTQOASA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome activation in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 1 hr followed by nigericin stimulation and measured after 1 hr by ELISA
Measurement: IC50 = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 451.16
Compound (SMILES): Cc1cnc(Nc2ccc(C(=O)NC3CCNCC3)c(F)c2)nc1Nc1cc(NS(=O)(=O)C(C)(C)C)cc(C(=O)NCCOCCOCCOCCC(=O)N2CCC(NC(=O)c3ccc(Nc4ncc(C)c(Nc5ccc(Cl)c(NS(=O)(=O)C(C)(C)C)c5)n4)cc3F)CC2)c1
InChIKey: DPQKUYBPPCXREN-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human BRD4-1 (44 to 168 residues) expressed in bacterial expression system by bromoscan assay
Measurement: Kd = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 1375.04
Compound (SMILES): C/C(=N\NC(=O)c1ccc(S(N)(=O)=O)cc1)c1ccc(N2C(=O)c3ccc(C(C)(C)C)cc3C2=O)cc1
InChIKey: HLPWREJAGHLTIE-MUFRIFMGSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant CA2 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 369.1 nM (pChEMBL 6.429999828338623)
Descriptors: MW 518.6, ALogP 3.59, HBA 6, HBD 2, PSA 139, QED 0.3
Compound (SMILES): CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)CC(=O)N3)[C@H](C)C1)c1ccc(Cl)cc1
InChIKey: FOPGPDSJULLECN-MBOZVWFJSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of recombinant AKT1 (104 to 480 end residues) (unknown origin) catalytic domain expressed in Sf21 cells using peptide substrate incubated for 1 hr in presence of ATP by caliper off-chip mobility shift assay
Measurement: IC50 = 26.4 nM (pChEMBL 7.579999923706055)
Descriptors: MW 485.03, ALogP 3.39, HBA 6, HBD 2, PSA 90.46, QED 0.65
Compound (SMILES): N#Cc1cc(-c2ncc(C(=O)O)cn2)ccc1O
InChIKey: VOTYACWGEBXYPQ-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase (unknown origin) using xanthine as substrate preincubated for 15 mins followed by substrate addition by UV spectrophotometric analysis
Measurement: IC50 = 1739 nM (pChEMBL 5.760000228881836)
Descriptors: MW 241.21, ALogP 1.42, HBA 5, HBD 2, PSA 107.1, QED 0.82
Compound (SMILES): CSc1cc(C)[nH]c(=O)c1CNC(=O)c1c(C)n([C@@H](C)[C@H]2CC[C@H](N3CC(OC4CC4)C3)CC2)c2ccccc12
InChIKey: ZBSKHRBPBXLZMQ-PMVMPFDFSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin)
Measurement: IC50 = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 562.78, ALogP 5.58, HBA 6, HBD 2, PSA 79.36, QED 0.33
Compound (SMILES): O=C1OC(Cc2cccc(F)c2)c2ccc(N3CC[C@@H](O)C3)cc21
InChIKey: CMGMACDNGNBGJM-NNJIEVJOSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Sprague-Dawley rat MAO-A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 327.36, ALogP 2.85, HBA 4, HBD 1, PSA 49.77, QED 0.88
Compound (SMILES): O=C1NC(c2cccc(Nc3ccc(F)c(F)c3)n2)(c2cccc(Oc3cccc4ncccc34)n2)CC(O)=C1Sc1ccccc1Cl
InChIKey: FIZKRTDRCRAGQS-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of LDHA (unknown origin)
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 680.14, ALogP 8.82, HBA 8, HBD 3, PSA 109.26, QED 0.15
Compound (SMILES): CC(=O)OCC1=CC[C@@H]2C(C(=O)Oc3cccc(C#N)c3)=CO[C@@H](O[C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@H]12
InChIKey: XILIDYYSNIOQEI-NAVWFSHISA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine XOD assessed as inhibition of uric acid formation using xanthine as substrate preincubated with enzyme for 5 mins followed by substrate addition and measured for 30 mins by microplate reader analysis
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 685.64, ALogP 1.93, HBA 16, HBD 0, PSA 209.28, QED 0.14
Compound (SMILES): CSc1ccc(S(=O)(=O)NC(=O)Nc2c3c(cc4c2CCC4)CCC3)c2nonc12
InChIKey: QPDNLXVQPDAUDO-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 inflammasome activation in PMA differentiated LPS-primed human THP-1 cells assessed as reduction in nigericin-induced IL-1beta level pretreated for 2 hrs followed by nigericin addition and measured after 30 mins by ELISA
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 444.54, ALogP 3.43, HBA 7, HBD 2, PSA 114.19, QED 0.59
Compound (SMILES): COc1cc(C(=O)c2csc(-c3ccc(OCCCCCCC(=O)Nc4ccccc4N)cc3)n2)cc(OC)c1OC
InChIKey: UUOFTHKMGQZTCU-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of full length recombinant human HDAC1 (1 to 482 residues) expressed in Baculovirus system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate pretreated for 5 mins followed by substrate addition and measured after 30 mins
Measurement: IC50 = 7490 nM (pChEMBL 5.130000114440918)
Descriptors: MW 589.71, ALogP 6.62, HBA 9, HBD 2, PSA 122, QED 0.09
Compound (SMILES): NS(=O)(=O)c1cccc(NCCC(=O)c2ccccc2)c1
InChIKey: CNIHDIBSXLPWAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibition constant incubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 1711 nM (pChEMBL 5.769999980926514)
Descriptors: MW 304.37, ALogP 2.02, HBA 4, HBD 2, PSA 89.26, QED 0.8
Compound (SMILES): CC1(C)[C@@H]2[C@@H](C(=O)N[C@H](C#N)C[C@@H]3CCNC3=O)N(C(=O)c3cc4c(OC(F)F)cccc4[nH]3)C[C@@H]21
InChIKey: YCSCOAGMDRJISW-ZUFXTUFISA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 Main protease using TAMRA-SITSAVLQSGFRKMK-DABCYL-OH fluorogenic peptide as substrate preincubated or 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 499.52, ALogP 2.4, HBA 5, HBD 3, PSA 127.32, QED 0.54
Compound (SMILES): O=C(O)CNC(=O)CNC(=O)CNS(=O)(=O)c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O
InChIKey: ZODQXYMGQOTJON-UHFFFAOYSA-N
Target: Pyruvate kinase PKLR (SINGLE PROTEIN), Homo sapiens
UniProt: P30613
Assay: Inhibition of PKL (unknown origin) for 30 mins by Kinase-Glo Max reagent based luminescence assay
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 491.43, ALogP -1.53, HBA 9, HBD 6, PSA 216.27, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cccc(C)c1Nc1ncc2c(n1)CCN(c1c(Cl)c(OC)cc(OC)c1Cl)C2
InChIKey: ORSGQIQCEFXJJR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of wild type FGFR1 (unknown origin) using Poly (Glu,Tyr) 4:1 as substrate incubated for 60 mins in presence of ATP by ELISA
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 514.41, ALogP 5.54, HBA 7, HBD 2, PSA 88.61, QED 0.4
Compound (SMILES): CC(=O)N1N=C(c2ccc(-c3ccccc3)cc2)CC1c1ccc2c(c1)OCO2
InChIKey: AACVKVMUDUPMQI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human acetylcholinesterase using acetylthiocholine iodide as substrate incubated for 15 mins by Ellman's method
Measurement: IC50 = 988 nM (pChEMBL 6)
Descriptors: MW 384.44, ALogP 4.78, HBA 4, HBD 0, PSA 51.13, QED 0.65
Compound (SMILES): CN1CCN(c2ncnc3[nH]c(-c4ccc(OCc5ccccc5)cc4)cc23)CC1
InChIKey: HMAKHUKYSSPNLO-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Displacement of [3H]-SAM from PRMT5 (unknown origin) using peptide substrate preincubated for 15 mins followed by substrate addition for 60 mins by radioactive biochemical assay
Measurement: IC50 = 27.5 nM (pChEMBL 7.559999942779541)
Descriptors: MW 399.5, ALogP 3.96, HBA 5, HBD 1, PSA 57.28, QED 0.55
Compound (SMILES): O=C(NCc1cccs1)[C@@H]1CN(C(=O)c2cncc3ccccc23)CCN1c1ccc(Cl)c(Cl)c1
InChIKey: RINFEVYWSYRNHT-DEOSSOPVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human caspase-3 using Ac-Asp-Glu-Val-Asp-pNA as substrate incubated for 60 mins by FRET assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 525.46, ALogP 5.25, HBA 5, HBD 1, PSA 65.54, QED 0.39
Compound (SMILES): CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)sc2n1C/C=C/Cn1c(NC(=O)c2cc(C)nn2CC)nc2cc(C(N)=O)cc(OC(C)C)c21
InChIKey: CBXSLZYODXAFNV-MDZDMXLPSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual cells assessed as ISG activation incubated for 24 hrs by Quanti-luc reagent based assay
Measurement: EC50 = 5820 nM (pChEMBL 5.239999771118164)
Descriptors: MW 740.85, ALogP 4.24, HBA 14, HBD 4, PSA 224.89, QED 0.12
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](C)NC(=O)C(C)(C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: PYMVYMRINDUUHH-RQIWQQLSSA-N
Target: Neuropeptides B/W receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48145
Assay: Agonist activity at human NPBWR1 expressed in CHO-RD-HGA16 cells measured by calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1444.79
Compound (SMILES): Nc1ccc(Sc2ccc(Nc3ncnc4[nH]ccc34)cc2)cc1
InChIKey: XCUMFHFQTMVQLW-UHFFFAOYSA-N
Target: Tau-tubulin kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5TCY1
Assay: Inhibition of recombinant human TTBK1 using RICDLHDDEEDEAMSITA as substrate incubated for 30 mins in presence of 33P-gamma-ATP
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 333.42, ALogP 4.43, HBA 5, HBD 3, PSA 79.62, QED 0.48
Compound (SMILES): [N-]=[N+]=Nc1ccc(CNc2nc(C#Cc3ccc(F)c(F)c3)nc3c2ncn3[C@H]2[C@H](O)[C@H](O)[C@]3(CO)C[C@H]23)cc1
InChIKey: YWRDPQIFCOENHX-BENAGCMUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human adenosine A3 receptor
Measurement: Ki >= 99 nM (pChEMBL 7.004000186920166)
Descriptors: MW 544.52, ALogP 3.33, HBA 9, HBD 4, PSA 165.08, QED 0.13
Compound (SMILES): Cc1cc(F)cc(-c2cncc(-c3nc4c(F)c(F)ccc4[nH]3)c2N2CC(CN)C2)c1
InChIKey: MAVQAJDVYVEQBI-UHFFFAOYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Agonist activity at human SST5 expressed in CHO-K1 cells assessed as reduction in NKH477-induced intracellular cAMP level
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 423.44, ALogP 4.41, HBA 4, HBD 2, PSA 70.83, QED 0.51
Compound (SMILES): Cc1cc(Oc2ccc(Cn3nc4ccc(Cl)cc4c3C(=O)NS(=O)(=O)c3ccc(Cl)cc3)cc2)cc(C)c1Cl
InChIKey: YZWMRIMTNGCERF-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of MCL-1 (unknown origin) by fluorescence polarization competition assay
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 614.94, ALogP 7.57, HBA 6, HBD 1, PSA 90.29, QED 0.2
Compound (SMILES): CCc1cc2c(cc1N1CCN(C(=O)CNc3cccc4c3C(=O)N(C3CCC(=O)N(C)C3=O)C4=O)CC1)C(C)(C)c1[nH]c3cc(C#N)ccc3c1C2=O
InChIKey: FGHFWXQNWPRKNA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Binding affinity to ALK (unknown origin) using TK as substrate incubated for 1 hr in presence of ATP by HTRF analysis
Measurement: IC50 = 30630 nM (pChEMBL 4.510000228881836)
Descriptors: MW 725.81, ALogP 3.98, HBA 9, HBD 2, PSA 166.99, QED 0.28
Compound (SMILES): C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccc(C(C)(C)C)cc5)cc4)c23)CC1
InChIKey: LHXZLRQLKQLAOT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin) measured by ADP-Glo assay
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 519.65, ALogP 5.65, HBA 4, HBD 2, PSA 90.98, QED 0.32
Compound (SMILES): Cn1cc2cc(Nc3nc(=O)n(-c4cncc(C(F)(F)F)c4)c(=O)n3Cc3cc(F)c(F)c(F)c3)c(Cl)cc2n1
InChIKey: UHJXUMSKNCQEOZ-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 main protease usingDABCYLKTSAVLQSGFRKME(EDANS)-NH2 fluorogenic peptide substrate by FRET assay
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 581.86, ALogP 4.56, HBA 9, HBD 1, PSA 99.63, QED 0.24
Compound (SMILES): CCC(CC)N(CCN(C)C(=O)CCC(=O)O)Cc1cccc(C(=O)Nc2ccc(Cl)nc2C(=O)Nc2ccc(CCc3ccc(C(=O)O)cc3)cc2)c1
InChIKey: RXBFFBVMKDRQKI-UHFFFAOYSA-N
Target: Sodium-dependent phosphate transport protein 2B (SINGLE PROTEIN), Homo sapiens
UniProt: O95436
Assay: Inhibition of human NaPi2b stably expressed in CHO-K1 cells assessed as reduction in H2[33P]O4 uptake incubated for 30 mins by liquid scintillation counting method
Measurement: IC50 = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 756.3, ALogP 7.04, HBA 7, HBD 4, PSA 169.24, QED 0.07
Compound (SMILES): COCC(=O)N1CCC2(CC1)C[C@H](Nc1ncnc3c1nnn3[C@@H]1C[C@@H](COS(N)(=O)=O)[C@@H](O)C1)c1ccccc12
InChIKey: LVTJAGGEPATBEL-JWWGGVBKSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) mediated neddylation assessed as decrease in NEDD8-Ubcl2 adduct formation incubated for 2 hrs in presence of L-glutathione and ATP by HTRF assay
Measurement: IC50 = 5.77 nM (pChEMBL 8.239999771118164)
Descriptors: MW 586.68, ALogP 0.82, HBA 12, HBD 3, PSA 187.68, QED 0.34
Compound (SMILES): CCc1cccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)c2cnccn2)B(O)O)c1
InChIKey: RQXXOBNVVACHIB-UNMCSNQZSA-N
Target: Proteasome subunit beta type-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P28065
Assay: Inhibition of human 20S immunoproteasome beta-1i subunit using (Ac-PAL)2R110 as substrate preincubated for 2 hrs followed by substrate addition and measured after 1 hr by fluorescence intensity assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 446.32
Compound (SMILES): Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(C#N)cc(-c4ccc(F)cc4)c3)c2=O)n[nH]c1=O
InChIKey: CHBNDXDPYSNWPS-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 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 485.4, ALogP 3.81, HBA 7, HBD 1, PSA 105.7, QED 0.43
Compound (SMILES): O=C(Cc1ccccc1)Nc1nnc(NC2CCN(c3nnc(NC(=O)c4ccn(Cc5ccc(C(F)(F)F)cc5)n4)s3)CC2)s1
InChIKey: HWJHGMURRPTFOV-UHFFFAOYSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Allosteric inhibition of human GLS1 using glutamine as substrate incubated for 60 mins by NADH/NADPH-based absorbance analysis
Measurement: IC50 = 17.38 nM (pChEMBL 7.760000228881836)
Descriptors: MW 668.73, ALogP 5.17, HBA 12, HBD 3, PSA 142.85, QED 0.18
Compound (SMILES): N#Cc1ccc(C[C@@H](NC(=O)Nc2ccc(F)cc2)C(=O)N2CCCCC2)cc1
InChIKey: LUSNDONHBJYYRL-HXUWFJFHSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Agonist activity at human FPR1 transfected in human HL-60 cells assessed as increase in calcium mobilization measured every 5 seconds for 240 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 394.45, ALogP 3.44, HBA 3, HBD 2, PSA 85.23, QED 0.81
Compound (SMILES): N#Cc1ccc(/N=N/c2ccc(O)c(-c3ccccc3)c2)cc1C#N
InChIKey: RYLITWWKMUTZLB-WCWDXBQESA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human MAO-A assessed as inhibition of H2O2 production using p-tyramine as substrate
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.34, ALogP 5.22, HBA 5, HBD 1, PSA 92.53, QED 0.67
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)N2CCC(N3CC(c4ccccc4)(c4ccccc4)C3=O)CC2)cc1
InChIKey: DIQOBESGHNMNPM-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG/His-tagged HDAC1 expressed in Sf9 insect cells using ZMAL (Z-(Ac)Lys-AMC as substrate measured after 90 mins by fluorescence plate reader analysis
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 498.58, ALogP 3.31, HBA 4, HBD 3, PSA 101.98, QED 0.28
Compound (SMILES): COc1ccc2cc3[n+](cc2c1OC)CCc1cc(O)c(O)cc1-3.[Br-]
InChIKey: LGNOGOYAWRGGAD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate incubated for 10 mins by Ellman's colorimetric method
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 324.36, ALogP 2.78, HBA 4, HBD 2, PSA 62.8, QED 0.56
Compound (SMILES): Cc1cc(-c2ccnc(Nc3cnn(C)c3)n2)ccc1CN1CCN(CC(C)(C)C)CC1=O
InChIKey: FBYMUXLPXUHYGV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK (unknown origin)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 447.59, ALogP 3.62, HBA 7, HBD 1, PSA 79.18, QED 0.62
Compound (SMILES): c1ccc2c(c1)[nH]c1c(-c3cnn[nH]3)nccc12
InChIKey: BMMILKJVKSZFFG-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 1 hr by absorbance based microplate reader analysis
Measurement: IC50 = 13880 nM (pChEMBL 4.860000133514404)
Descriptors: MW 235.25, ALogP 2.5, HBA 3, HBD 2, PSA 70.25, QED 0.53
Compound (SMILES): Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCOCCOc2ccc(-c3cn4c(n3)CCC4)cc2CNC(=O)Cc2ccc(Cl)c(Cl)c2)C(C)(C)C)cc1
InChIKey: HXWVYVXJBYTQQT-TZEXNLEWSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Displacement of N-(4'-((17-(5,5-difluoro-7-(1H-pyrrol-2-yl)-5H-5l4,6l4-dipyrrolo[1,2-c:2',1'-f][1,3,2]diazaborinin-3-yl)-15-oxo-4,7,10-trioxa-14-azaheptadecyl)carbamoyl)-4-(4-methylpiperazin-1-yl)-[1,1'-biphenyl]-3-yl)-6-hydroxy-4-(trifluoromethyl)nicotinamide tracer from N-/C-terminal NanoLuc-fused full-length WDR5 (unknown origin) transfected in HEK293T cells incubated for 2 hrs by NanoBRET assay
Measurement: IC50 >= 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 944.98, ALogP 6.69, HBA 11, HBD 4, PSA 177.01, QED 0.07
Compound (SMILES): CN(Cc1cn(C2C3=C(OC2(C)C)c2ccccc2C(=O)C3=O)nn1)C1=CC(=O)c2ccccc2C1=O
InChIKey: RGTQFRDGNKBLKK-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS-CoV-2 papain-like protease using Z-Arg-Leu-Arg-Gly-Gly-AMC as substrate by enzymatic assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 494.51, ALogP 3.2, HBA 9, HBD 0, PSA 111.46, QED 0.51
Compound (SMILES): COc1cccc(Nc2ncnc(-c3cccnc3Nc3c(Cl)c(OC)cc(OC)c3Cl)n2)c1
InChIKey: AERNXUFRWJPKGR-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of wild-type FGFR3 (unknown origin) by radiometric kinase activity assay
Measurement: IC50 = 9.81 nM (pChEMBL 8.010000228881836)
Descriptors: MW 499.36, ALogP 5.75, HBA 9, HBD 2, PSA 103.31, QED 0.31
Compound (SMILES): Cc1cnc(SCC2CCN(S(=O)(=O)c3ccc4c(c3)CCO4)CC2)n1C
InChIKey: MNZCKTLRAXXDNH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human muscarinic M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization by Fluo-4AM staining based fluorescence assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 407.56, ALogP 2.86, HBA 6, HBD 0, PSA 64.43, QED 0.71
Compound (SMILES): CC(C)(C)NC(=O)CC[C@H](NC(=O)CCNC(=O)CCl)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccc(OC(F)(F)F)cc1
InChIKey: XURXHVYEUGEYSW-ZEQRLZLVSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of 20S proteasome subunit beta-5i (unknown origin) using Ac-ANW-AMC as substrate and measured after 30 mins
Measurement: IC50 = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 670.13, ALogP 2.85, HBA 6, HBD 5, PSA 154.73, QED 0.17
Compound (SMILES): COc1cc2c(cc1OC)-c1cc3ccc(OC)c(OCC4CCCC4)c3c[n+]1CC2.[Br-]
InChIKey: MMIONXCBVUBOEF-UHFFFAOYSA-M
Target: Collagen alpha-1(I) chain (SINGLE PROTEIN), Homo sapiens
UniProt: P02452
Assay: Inhibition of COL1A1 (unknown origin) expressed in human LX2 cells incubated for 48 hrs by Bright-Glo luciferase assay
Measurement: IC50 = 24140 nM (pChEMBL 4.619999885559082)
Descriptors: MW 420.53, ALogP 4.95, HBA 4, HBD 0, PSA 40.8, QED 0.53
Compound (SMILES): C=CC(=O)N1CCC(N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C)c4)nc32)C1
InChIKey: HIGAAWXTGFRHCE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R/T790M double mutant (unknown origin)
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 552.68, ALogP 4.01, HBA 7, HBD 1, PSA 88.15, QED 0.46
Compound (SMILES): Nc1ccccc1NC(=O)c1ccc(CN2C(=O)C3=C(CCN(Cc4ccccc4)C3)N3CCN=C23)cc1
InChIKey: FNYAYVCCDVPVGG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc fluorogenic peptide as substrate preincubated for 10 mins followed by substrate addition by fluorescence based analysis
Measurement: IC50 = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 506.61, ALogP 3.69, HBA 6, HBD 2, PSA 94.27, QED 0.5
Compound (SMILES): O=C(O)CCOCCOCCOCCNC(=O)[C@@H]1CN(C(=O)c2ccc(C(=O)N3C[C@@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)[C@H](C(=O)N[C@H]4C[C@@H]4c4ccccc4)C3)cc2)C[C@H]1C(=O)N[C@H]1C[C@@H]1c1ccccc1
InChIKey: STGUKIHJRGHKIB-LLULLSGYSA-N
Target: Toll-like receptor 1/2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15399
Assay: Agonist activity at TLR1/TLR2 in human THP-1 derived macrophages assessed as stimulation of TNF alpha release measured for 4 hrs by ELISA based assay
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 997.16, ALogP 3.72, HBA 10, HBD 5, PSA 222.01, QED 0.06
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(c3ccn(-c4ccc(Cl)cc4)n3)=CC[C@@H]12
InChIKey: WOKZBNRBGLSUQX-YPZLOKHQSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of SRD5A2 in HEK293 incubated for 60 mins by thin layer chromatography
Measurement: IC50 = 35.3 nM (pChEMBL 7.449999809265137)
Descriptors: MW 449.04, ALogP 6.84, HBA 3, HBD 1, PSA 38.05, QED 0.51
Compound (SMILES): CC(C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCCCNC(=S)NCCC(=O)O)NC(=O)OCc1ccccc1
InChIKey: IJWUYUIIQAPSDU-SVBPBHIXSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 deglutarylase activity (unknown origin)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 638.79, ALogP 3.12, HBA 6, HBD 7, PSA 173.68, QED 0.09
Compound (SMILES): CCN(c1cc(-c2ccc3c(c2)C(N2CCOCC2)CC3)cc(C(=O)NCc2c(OC)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIKey: REYXHNVDPHJGIC-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 Y641F mutant (unknown origin)
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 614.79, ALogP 4.92, HBA 7, HBD 2, PSA 96.13, QED 0.35
Compound (SMILES): Cc1ccc(NC(=O)CCc2cccc(-c3cnc4[nH]cc(Br)c4c3)c2)cc1C(F)(F)F
InChIKey: GPRZFSFMWLGTMY-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 (unknown origin) incubated in presence of ATP by ADP-Glo kinase assay
Measurement: IC50 = 40.3 nM (pChEMBL 7.389999866485596)
Descriptors: MW 502.33, ALogP 6.89, HBA 2, HBD 2, PSA 57.78, QED 0.31
Compound (SMILES): CCc1ccc(C2CC(c3ccc(CN4CC(C(=O)OC)C4)cc3)=NO2)cc1
InChIKey: OASBDMWLADFAQY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Agonist activity at S1P1 receptor (unknown origin) expressed in PathHunter CHO-K1 EDG1 beta-arrestin cells assessed as induction of beta-arrestin 2 recruitment incubated for 90 mins by measuring chemiluminescence signal by microplate reader method
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 378.47, ALogP 3.72, HBA 5, HBD 0, PSA 51.13, QED 0.72
Compound (SMILES): c1ccc(-c2ccc(-c3ncc(OCC4CCNCC4)nc3-c3ccc(-c4ccccn4)cc3)cc2)nc1
InChIKey: ZAWOLMHUGKUWAC-UHFFFAOYSA-N
Target: Histone acetyltransferase p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of human p300 HAT domain (1195 to 1673 residues) using histone H3 peptide and acetyl-coA as substrates preincubated for 10 mins followed by substrate addition and measured after 30 mins by beckman scintillation counting analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.62, ALogP 6.31, HBA 6, HBD 1, PSA 72.82, QED 0.28
Compound (SMILES): NC1=NC(=O)N([C@H]2C[C@H](O)[C@@H](CO)O2)CN1CCCCCN(CC[C@H](N)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: GLLXEDALUPILCC-ZMQIOLJVSA-N
Target: DNA (cytosine-5)-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P26358
Assay: Inhibition of human recombinant full-length DNMT1 expressed in Sf9 cells assessed as inhibition of methylated dI-dC formation using poly dI-dC and [Me-3H]SAM as substrate incubated for 2 hrs by liquid scintillation counting analysis
Measurement: IC50 = 19600 nM (pChEMBL 4.710000038146973)
Descriptors: MW 665.71, ALogP -3.22, HBA 17, HBD 8, PSA 297.49, QED 0.09
Compound (SMILES): c1csc(-c2nnc(Cc3c[nH]c4ccccc34)nc2-c2cccs2)c1
InChIKey: AYZMVWLTKUASBR-UHFFFAOYSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Antagonist activity at human Galphai2-fused GPR84 stably expressed in Flp-In-T-REx-293 cell membranes assessed as inhibition of PSB-16671-induced [35S]GTPgammaS binding preincubated for 15 mins followed by PSB-16671 addition and measured after 45 mins by liquid scintillation counting analysis
Measurement: IC50 = 23.99 nM (pChEMBL 7.619999885559082)
Descriptors: MW 374.49, ALogP 5.4, HBA 5, HBD 1, PSA 54.46, QED 0.46
Compound (SMILES): CC(C)[C@H](NC(=O)CCN1CCC(Oc2ccccc2Cc2ccccc2)CC1)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@H](Cc1ccccc1)C(N)=O
InChIKey: UBEKEJRTUMLGFO-JRJABSJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of fluorophore-labeled mepyramine from Nluc-tagged human H1R expressed in HEK293T cells incubated for 2 hrs by NanoBRET competition binding assay
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 728.89, ALogP 1.46, HBA 8, HBD 6, PSA 192.19, QED 0.11
Compound (SMILES): CCc1cc(=O)n2nc(NCCN3CCN(C(=O)CC4CCCC4)CC3)sc2n1
InChIKey: XCXPGTCUSDKWLJ-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Activation of human ACKR3 overexpressed in CHO-K1 cells assessed as induction of beta-arrestin recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 418.57, ALogP 1.85, HBA 8, HBD 1, PSA 82.84, QED 0.74
Compound (SMILES): CCOc1ccc(-n2cc(CO)nn2)cc1
InChIKey: PHWYKZDANVBVKB-UHFFFAOYSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (S81 to T451 residues) Cys330Ser mutant expressed in HEK293S cells using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 219.24, ALogP 1.16, HBA 5, HBD 1, PSA 60.17, QED 0.84
Compound (SMILES): C[C@@H](NC(=O)/N=C(\N)NCCCn1cc(CN(C)C)nn1)c1ccccc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: BKQDZZIFFXVYBH-XJCLVHIMSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H] mepyramine from human histamine H1 receptor stably expressed in baculovirus infected Sf9 cell membrane co-expressing RGS4 incubated for 60 mins by scintillation counting analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 372.48, ALogP 1.1, HBA 5, HBD 3, PSA 113.46, QED 0.36
Compound (SMILES): Cc1cccc(NC(=O)CS)c1
InChIKey: DTIAYBYJXZBQDD-UHFFFAOYSA-N
Target: Elastase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P14756
Assay: Inhibition of Pseudomonas aeruginosa PA14 LasB elastase preincubated for 15 mins followed by substrate addition and measured after 60 mins using 2-aminobenzoyl-Ala-Gly-Leu-Ala-4-nitrobenzylamide as fluorogenic substrate by fluorescence based microplate reader analysis
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 181.26, ALogP 1.86, HBA 2, HBD 2, PSA 29.1, QED 0.67
Compound (SMILES): CC(C)COc1ccc(CNC(=O)N(Cc2ccc(F)cc2)C2CC(N(C)C)C2)cc1
InChIKey: PKUDSBMXDFJITK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at 5-HT2A receptor (unknown origin) expressed in CHO-K1 cells assessed as reduction in intracellular Ca2+ mobilization incubated for 15 mins by FLIPR assay
Measurement: IC50 = 138.8 nM (pChEMBL 6.860000133514404)
Descriptors: MW 427.56, ALogP 4.66, HBA 3, HBD 1, PSA 44.81, QED 0.63
Compound (SMILES): CCOc1ccc(C(=O)Cn2c(=O)n(Cc3ccccc3)c(=O)c3ccccc32)cc1Cl
InChIKey: WTEREULAAQJGMD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Displacement of [32P]S1P from human recombinant S1PR2 incubated for 60 mins by competitive binding assay based scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.91, ALogP 4.15, HBA 6, HBD 0, PSA 70.3, QED 0.4
Compound (SMILES): CN1CC(F)Cn2nc3c(c2C1=O)CN(C(=O)Nc1ccc(F)c(Cl)c1)CC3
InChIKey: RIGKLSBGWWETBH-UHFFFAOYSA-N
Target: Core antigen (SINGLE PROTEIN), Hepatitis B virus
UniProt: Q03732
Assay: Modulation of capsid assembly in HBV infected in human HepG2.2.15 cells assessed as inhibition of viral DNA replication
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 409.82, ALogP 2.69, HBA 4, HBD 1, PSA 70.47, QED 0.79
Compound (SMILES): Cc1cccc(OC(C)c2cc(C)cc3c(=O)nc(N4CCOCC4)oc23)c1
InChIKey: TZRCESJOOUMFSY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta (unknown origin) incubated for 60 mins in the presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 2435 nM (pChEMBL 5.610000133514404)
Descriptors: MW 380.44, ALogP 3.78, HBA 6, HBD 0, PSA 64.8, QED 0.69
Compound (SMILES): CC(C)c1c(-c2ccncc2)[nH]c2ccc(C3CCNCC3)cc12
InChIKey: LZBQEOOGVHEDRW-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at gardiquimod stimulated human TRL7 overexpressed in HEK293 cells assessed as inhibition of NF kappa B/Ap-1 activation preincubated with compound for 30 mins followed by gardiquimod stimulation measured after 22 hrs by SEAP reporter assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 319.45, ALogP 4.82, HBA 2, HBD 2, PSA 40.71, QED 0.73
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H]4CCC[C@H]4Oc4ccc(C(C)(C)C)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: JVXGEBRJMNHODI-CVNFAVJWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at human adenosine A1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation incubated for 30 mins by LANCE ultra assay
Measurement: EC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 524.62, ALogP 2.29, HBA 10, HBD 4, PSA 143.65, QED 0.37
Compound (SMILES): Fc1cccc(CO[C@H]2CCCN(Cc3cn4ccccc4n3)C2)c1
InChIKey: RUPTUEPITWFDIS-IBGZPJMESA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]N-methylspiperone from human D4 receptor expressed in HEK293 cell membrane by competitive inhibition based analysis
Measurement: Ki = 1939.1 nM (pChEMBL 5.710000038146973)
Descriptors: MW 339.41, ALogP 3.65, HBA 4, HBD 0, PSA 29.77, QED 0.71
Compound (SMILES): CS(=O)(=O)c1ccc(CNc2cc(C(F)(F)F)cc3[nH]ncc23)c([N+](=O)O)c1
InChIKey: BCCQMJKYERFZPB-UHFFFAOYSA-N
Target: Tryptophan 2,3-dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P48775
Assay: Inhibition of N-terminal hexa-histidine tagged human TDO (19 to 388 residues) expressed in Escherichia coli Transetta (DE3) using L-tryptophan as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 30 to 60 mins by microplate reader analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 415.37, ALogP 3.4, HBA 5, HBD 3, PSA 115.16, QED 0.55
Compound (SMILES): CCCOc1ccc(Cl)cc1CN(CCc1ccc(S(=O)(=O)NCC(C)(C)C)cc1)C(=O)Cc1ccsc1
InChIKey: SNCGZUVEYSCTAK-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Mus musculus
UniProt: Q8R4B8
Assay: Inhibition of NLRP3 inflammasome in LPS-primed mouse J774.A1 cells assessed as reduction in IL-1beta secretion preincubated for 30 mins followed by ATP addition and measured after 30 mins by ELISA
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 577.21, ALogP 6.33, HBA 5, HBD 1, PSA 75.71, QED 0.26
Compound (SMILES): CCCCc1nc(C2CCN(CCCCc3c[nH]c4ccc(C#N)cc34)CC2)cn1-c1ccc(Oc2ccc(Cl)cc2)cc1
InChIKey: LGHQJOINPWCINO-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Inhibition of biotinylated human RAGE/amyloid beta interaction incubated for 120 mins by ELISA assay
Measurement: IC50 = 12920 nM (pChEMBL 4.889999866485596)
Descriptors: MW 606.21, ALogP 9.22, HBA 5, HBD 1, PSA 69.87, QED 0.14
Compound (SMILES): O=C1NCc2nc(-c3c(F)cccc3F)cc(Nc3ccc(N4CCOCC4)cn3)c21
InChIKey: KLZVSYSRODCTRH-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 JH1 domain (unknown origin) measured in presence of 10 uM ATP
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 423.42, ALogP 3.25, HBA 6, HBD 2, PSA 79.38, QED 0.67
Compound (SMILES): O=C1O[C@]2(CCN(C(=O)C3(c4ccc(-c5ccccn5)cc4)CC3)C2)c2ccccc21
InChIKey: CYCOBCCRDVVLRR-SANMLTNESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 (unknown origin)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.47, ALogP 4.08, HBA 4, HBD 0, PSA 59.5, QED 0.61