lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CSCC(=O)NCCCC[C@H](NC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: DKOZDVNUDVRKKU-IIXICVDISA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Agonist activity at human GIPR expressed in CHO cells assessed as increase in cAMP production incubated for 30 mins by Eu-cAMP tracer based microplate reader analysis
Measurement: EC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 5116.82
Compound (SMILES): CCN(CC1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: BBWFKGDBODVEPK-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 598.72, ALogP 6, HBA 6, HBD 1, PSA 124.3, QED 0.15
Compound (SMILES): COc1cc(-c2nc3ccccc3n3c(/N=C/c4ccsc4)c(C#N)nc23)cc(OC)c1OC
InChIKey: CADIUXHTJVELHT-UVHMKAGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin) mediated phosphorylation incubated for 2 hrs in presence of ATP by Z-LYTE assay
Measurement: IC50 = 84.3 nM (pChEMBL 7.070000171661377)
Descriptors: MW 469.53, ALogP 5.26, HBA 9, HBD 0, PSA 94.03, QED 0.32
Compound (SMILES): COc1cccc(F)c1N1CC[C@@H](n2c(=O)n(Cc3ccccc3C(F)(F)F)c3c(OC)cccc32)C1
InChIKey: QAPXAULSTPOOOW-GOSISDBHSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Antagonist activity at recombinant human ProLink-tagged C5aR1 expressed in CHO-K1 cells assessed as reduction in hC5a stimulated beta-arrestin-2 recruitment by DISCO assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 515.51, ALogP 5.48, HBA 6, HBD 0, PSA 48.63, QED 0.32
Compound (SMILES): COc1cccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)c1
InChIKey: PQTRLQYQKZCGMI-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 357.41, ALogP 5.02, HBA 5, HBD 1, PSA 60.18, QED 0.52
Compound (SMILES): CCCCN(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: LCJBGROSCNMSRV-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 406.6, ALogP 5.84, HBA 3, HBD 1, PSA 32.34, QED 0.41
Compound (SMILES): COc1ccc(Br)cc1S(=O)(=O)Nc1cc2c(cc1-c1cnn(C)c1)NC(=O)C2=C(C)C
InChIKey: JTCGZHIXHIDFCS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) incubated for 15 mins by TR-FRET assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 517.41, ALogP 4.4, HBA 6, HBD 2, PSA 102.32, QED 0.49
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cnc(OC(C)C)nc3)CC2)s1
InChIKey: VUJPFYQQOBGWFC-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 10.77 nM (pChEMBL 7.96999979019165)
Descriptors: MW 399.52, ALogP 2.94, HBA 7, HBD 1, PSA 80.24, QED 0.78
Compound (SMILES): CS(=O)(=O)/C=C/CNC(=O)c1cc(-c2cccc(Cl)c2)[nH]n1
InChIKey: UJKDCYZIDFYXPA-XVNBXDOJSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 339.8, ALogP 2.02, HBA 4, HBD 2, PSA 91.92, QED 0.87
Compound (SMILES): CN1C(=O)c2c(F)cc(-c3cnn(C)c3)cc2N2C(=O)CC[C@]12C(=O)Nc1cncc(Cl)c1
InChIKey: FXTOIXOMBUVTTG-QFIPXVFZSA-N
Target: P-type sodium-transporting ATPase4 (SINGLE PROTEIN), Plasmodium falciparum (isolate 3D7)
UniProt: A0A143ZZK9
Assay: Inhibition of Plasmodium falciparum 3D7 ATP4 assessed as reduction in Na+- ATPase activity incubated for 10 mins in presence of ATP
Measurement: EC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 468.88, ALogP 2.82, HBA 6, HBD 1, PSA 100.43, QED 0.64
Compound (SMILES): CC(C)n1cc(C(F)(F)F)nc1-c1ccc(Cn2c(=O)ccc3cnc(-c4c(F)cccc4Cl)nc32)cc1
InChIKey: LLSHXMXIFDLOLI-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 1/WD repeat-containing protein 48 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8TAF3
Assay: Inhibition of USP1-UAF1 complex (unknown origin) using Ub-7-amido-4-methylcoumarin as substrate incubated for 2 hrs by fluorescence based analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 541.94, ALogP 6.76, HBA 6, HBD 0, PSA 65.6, QED 0.23
Compound (SMILES): Cc1nc2nc(SCC(=O)O)nn2c(N(C)C)c1Cc1ccccc1
InChIKey: NGTUUTZQSXYGFJ-UHFFFAOYSA-N
Target: Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22413
Assay: Inhibition of ENPP1 (unknown origin)
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 357.44, ALogP 2.27, HBA 7, HBD 1, PSA 83.62, QED 0.68
Compound (SMILES): Cc1ccc(-c2nc3cc(C(=O)Nc4ccc(O)cc4)ccc3[nH]2)cc1
InChIKey: BQXHTIVNLXZNSX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electric eel AChE using acetylcholine iodide as substrate by spectrophotometry based Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 4.5, HBA 3, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): COC(=O)[C@@H](Cc1ccccc1)NC(=O)c1cn(CCCCCF)c2ccccc12
InChIKey: GZGBNOYVLYYYCZ-OAQYLSRUSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human CB1 receptor stably transfected in AtT20 cells incubated for 60 mins by FLIPR membrane potential assay
Measurement: EC50 = 436.52 nM (pChEMBL 6.360000133514404)
Descriptors: MW 410.49, ALogP 4.3, HBA 4, HBD 1, PSA 60.33, QED 0.4
Compound (SMILES): COc1c(OC[C@H]2CCCO2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: YNMOYKDVDPHSHK-VAVYLYDRSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki < 0.075 nM (pChEMBL 10.125)
Descriptors: MW 854.83, ALogP 9.94, HBA 10, HBD 1, PSA 130.17, QED 0.12
Compound (SMILES): Cc1ccc(C(C)C)cc1OCC(=O)NCCN1CCOCC1
InChIKey: ZCVVFAKYNZZIBG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin)
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 320.43, ALogP 1.95, HBA 4, HBD 1, PSA 50.8, QED 0.83
Compound (SMILES): Cc1nc2oc3c(NCc4ccc(C(C)(C)O)cc4)ncnc3c2c(C)c1Cl
InChIKey: IUUYXGSZHJMWIS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 396.88, ALogP 4.88, HBA 6, HBD 2, PSA 84.07, QED 0.51
Compound (SMILES): CN1CCC(C(=O)N(C)C2CCCCC2)CC(Cn2cc3c(=O)n(C)cc(-c4ccn(C)n4)c3n2)C1
InChIKey: WXBHIVDIUGJUKJ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 493.66, ALogP 2.88, HBA 8, HBD 0, PSA 81.19, QED 0.55
Compound (SMILES): COc1c(O[C@H]2CCOC2)cc(N2C[C@@H](C)n3c(c(CCCOc4cc(C)c(Cl)c(C)c4)c4ccc(Cl)c(-c5c(C)nc(C)nc5C)c43)C2=O)c2c1cc(C(=O)O)n2C
InChIKey: ZEZCSBZCEIOQJK-YWEHKCAJSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Binding affinity to His 6-fused Mcl-1 (unknown origin) expressed in Escherichia coli BL21 (DE3) assessed as inhibition constant incubated for 3 hrs by TR-FRET method
Measurement: Ki < 0.075 nM (pChEMBL 10.125)
Descriptors: MW 840.8, ALogP 9.55, HBA 10, HBD 1, PSA 130.17, QED 0.13
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(C)=O)C(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](C)C(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: KPJVSWMSLFZHBU-JCVUEZTISA-N
Target: Complement C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P01031
Assay: Binding affinity to C5a (unknown origin) assessed as dissociation constant incubated for 1 hr by CD analysis
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 3739.16
Compound (SMILES): C/C=C(\C)C(=O)O[C@@H](C[C@@]1(C)[C@H](C)C[C@H](OC(C)=O)[C@]2(COC(C)=O)[C@@H]1CCC[C@]2(O)CCl)C1=CC(=O)OC1
InChIKey: QHWINGHVOWLJAM-OEGSVNHNSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 569.09, ALogP 4.04, HBA 9, HBD 1, PSA 125.43, QED 0.19
Compound (SMILES): O=C(NCC(F)(F)F)c1ccnc(-c2cnc3[nH]c(-c4ccc(F)cc4)cc3c2)c1
InChIKey: SAZGDWCRAYDDHM-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Binding affinity to GST tagged ULK1 kinase domain (1 to 283 residues) (unknown origin) expressed in Escherichia coli BL21 DE3 cells incubated for 1 hr by fluorescence based lanthascreen assay
Measurement: IC50 > 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.36, ALogP 4.72, HBA 3, HBD 2, PSA 70.67, QED 0.47
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3ccccc3C(F)(F)F)CC2)c2ccccc21
InChIKey: WPFTXSQEEMSKBR-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 25.92 nM (pChEMBL 7.590000152587891)
Descriptors: MW 404.43, ALogP 4.52, HBA 4, HBD 0, PSA 32.78, QED 0.69
Compound (SMILES): Cc1cc(N(c2nccn3nccc23)[C@H]2C[C@H](c3ccn(C)n3)C2)c(F)cc1NC(=O)c1ccnn(-c2ccc(F)cn2)c1=O
InChIKey: OQKQNHSIOOWXRX-XUTJKUGGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Displacement of tracer 236 from N-terminal GST-tagged recombinant human MET D1228N mutant (956 to end residues) expressed in Sf9 insect cells incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 608.61, ALogP 4.33, HBA 11, HBD 1, PSA 128.13, QED 0.28
Compound (SMILES): CNc1cc(-c2ccc3c(c2)-c2ccc(O[C@@H](C)C(N)=O)cc2OC3)ncn1
InChIKey: GTUMKVIKDRJTGG-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) incubated for 60 mins in presence of ATP by ADP-Glo reagent assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 376.42, ALogP 3, HBA 6, HBD 2, PSA 99.36, QED 0.71
Compound (SMILES): CCCCCc1ccc(-n2nnc(CCN3CCN(C)CC3)c2Cc2ccc(-c3ccc(OC)cc3)cc2)cc1
InChIKey: QBSHHVOUQOKUFK-UHFFFAOYSA-N
Target: Plasmepsin II (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P46925
Assay: Inhibition of Plasmodium falciparum Plm-II using DABCYL-Glu-Arg-Nle-Phe-Leu-Ser-Phe-Pro-EDANS as substrate preincubated for 30 mins followed by substrate addition measured after 8 to 15 mins by FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 537.75, ALogP 6.06, HBA 6, HBD 0, PSA 46.42, QED 0.21
Compound (SMILES): O=c1[nH]c2c(N3CCN(CCc4c[nH]c5ccc(Cl)cc45)CC3)cccc2n1Cc1ccccc1
InChIKey: RYHBOPBYJJVUMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 486.02, ALogP 4.88, HBA 4, HBD 2, PSA 60.06, QED 0.36
Compound (SMILES): CC(C)n1cc(N(c2nc(C(N)=O)c(-c3ccc[nH]3)s2)C2CC2)cn1
InChIKey: RYALAAMJZBWKDE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of ALK5 (unknown origin) in presence of ATP
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 356.46, ALogP 3.32, HBA 6, HBD 2, PSA 92.83, QED 0.71
Compound (SMILES): c1ccc2c(c1)-c1ccccc1C2NC1CCCCC1
InChIKey: NSHMORIIRASHMG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 13980 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.38, ALogP 4.68, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): O=c1[nH]cnc2c1N=CC2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: TYSABYNMGSCZDR-UDUKESQJSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity to PNP (unknown origin) assessed as inhibition constant by fluorescence based analysis
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 267.24, ALogP -1.95, HBA 7, HBD 4, PSA 128.03, QED 0.49
Compound (SMILES): O=C(NO)c1ccc(CNC(=O)[C@@H]2Cc3c([nH]c4ccccc34)[C@@H](C3CC3)N2)cc1
InChIKey: OFJFTKCOTYLIRE-VQTJNVASSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 using RHKKAc as substrate by fluorescence based assay
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 404.47, ALogP 2.57, HBA 4, HBD 5, PSA 106.25, QED 0.33
Compound (SMILES): N=C(N)Nc1ncc(CN2C(=O)c3ccccc3C2C(=O)NCc2ccc(F)cc2)s1
InChIKey: NPRBZWLUWCOAHM-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 438.49, ALogP 2.6, HBA 5, HBD 4, PSA 124.2, QED 0.35
Compound (SMILES): Cc1nc(N[C@H]2CCCN(CCCC(=O)N3CCCC3)C2)nnc1-c1ccc2c(c1O)CCO2
InChIKey: NCUFTRTVTVQRGX-SFHVURJKSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in LPS/nigericin induced human THP-1 cells assessed as reduction in pyroptosis pretreated for 3 hrs in presence of LPS followed by nigericin addition and measured after 1 hr by resazurin dye based analysis
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 466.59, ALogP 2.77, HBA 8, HBD 2, PSA 103.71, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC(=S)NCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)O
InChIKey: DALDEXOMZPMFCB-VWLOTQADSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of human SIRT1 preincubated for 15 mins followed by H3K9Ac (KQTARK(Ac)STGGWW) peptide addition and measured after 5 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 506.75, ALogP 7.15, HBA 4, HBD 3, PSA 87.66, QED 0.12
Compound (SMILES): Cc1cccc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)c1
InChIKey: WGYNPCKTWMFAON-UHFFFAOYSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in human THP-1 cells assessed as inhibition of LPS/nigericin-induced caspase-1 activation
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 374.51, ALogP 4.75, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): O=C1/C(=C/c2cccc(OCc3ccccc3F)c2)Oc2cc(O)ccc21
InChIKey: HNKWMQJWRBTXSB-NHDPSOOVSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in baculovirus-infected BTI cells using benzylamine as substrate preincubated with enzyme for 15 mins followed by substrate addition and measured after 20 mins by Amplex Red reagent based fluorescence analysis
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 362.36, ALogP 4.73, HBA 4, HBD 1, PSA 55.76, QED 0.68
Compound (SMILES): O=C1NN=C(/N=C/c2ccc(Br)cc2)C1c1ccc(Cl)nn1
InChIKey: XOENMZNSDCQIPO-REZTVBANSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 5 mins by ELISA
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 378.62, ALogP 2.54, HBA 5, HBD 1, PSA 79.6, QED 0.82
Compound (SMILES): CO[C@@H]1[C@@H](n2cc(-c3ccc(Br)c(F)c3)nn2)[C@@H](O)[C@@H](CO)O[C@H]1c1nncn1-c1cc(Cl)ccc1C(F)(F)F
InChIKey: BRIDNYRFYMPWEN-CDJZJNNCSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Inhibition of his-tagged N-terminal recombinant human Gal-3 preincubated for 30 mins followed by Biotin-ASF addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 647.81, ALogP 4.15, HBA 10, HBD 2, PSA 120.34, QED 0.3
Compound (SMILES): CN(C)c1ccc(Nc2nc(-c3ccc4[nH]ccc4c3)nc3ccccc23)cc1
InChIKey: IXHGVKCUPPUULU-UHFFFAOYSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (unknown origin) expressed in BL21(DE3) cells using H3K4me2 as substrate preincubated for 10 mins followed by substrate addition and measured after 30 mins by microplate reader assay
Measurement: IC50 = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 379.47, ALogP 5.59, HBA 4, HBD 2, PSA 56.84, QED 0.43
Compound (SMILES): CCN(CC1CCN(c2ccc(C(=O)OC)c([N+](=O)[O-])c2)CC1)C(=O)CCCCCCN(C(=O)c1ccc(F)cc1)C(C)C
InChIKey: MYSZAEHWVUZOEN-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Displacement of fluorescein-labeled Atorvastatin from N-terminal His6 tagged human recombinant PDE6D extracted from Escherichia coli BL21 star (DE3) pLysS assessed as dissociation constant by fluorescence polarization assay
Measurement: Kd = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 612.74, ALogP 6.09, HBA 7, HBD 0, PSA 113.3, QED 0.1
Compound (SMILES): O=C(NNC(=S)Nc1cccc(F)c1)c1cc2c([nH]c3ccccc32)c(-c2ccccc2)n1
InChIKey: FQVIXNQHEDAJDK-UHFFFAOYSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of alpha-glucosidase (unknown origin) using pNPG as substrate incubated for 10 mins by absorbance based assay
Measurement: IC50 = 5260 nM (pChEMBL 5.28000020980835)
Descriptors: MW 455.52, ALogP 5.15, HBA 3, HBD 4, PSA 81.84, QED 0.22
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cccc4ccoc34)CC2)s1
InChIKey: VRXPXULVQVKAPX-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 379.49, ALogP 4.11, HBA 5, HBD 1, PSA 58.37, QED 0.7
Compound (SMILES): N#Cc1c2ccc(N)cc2nc2cc(N)ccc12
InChIKey: PUMGFEMNXBLDKD-UHFFFAOYSA-N
Target: Protein Mdm4 (SINGLE PROTEIN), Homo sapiens
UniProt: O15151
Assay: Inhibition of MDMX (unknown origin)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 234.26, ALogP 2.42, HBA 4, HBD 2, PSA 88.72, QED 0.46
Compound (SMILES): NS(=O)(=O)c1ccc(CCN(Cc2cccc(NCC(=O)O)c2)S(=O)(=O)c2cccc(C(F)(F)F)c2)cc1
InChIKey: BZXYKYPJCLAGCU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 preincubated for 15 mins by phenol red dye based stopped flow CO2 hydration assay
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 571.6, ALogP 3.28, HBA 6, HBD 3, PSA 146.87, QED 0.32
Compound (SMILES): Cc1ccc(N2CCN(C)CC2)cc1C(=O)N[C@H](C)c1cc(-c2cnn(C)c2)cc(-c2cc(Cl)cnc2N)c1
InChIKey: GZCBKOPSFBXBTF-HXUWFJFHSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 papain-like protease using Z-RLRGG-AMC as fluorogenic substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by plate reader assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 544.1, ALogP 4.94, HBA 7, HBD 2, PSA 92.31, QED 0.36
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NC/C=C/S(C)(=O)=O)nn1C
InChIKey: XFIVZYFYPCXBHJ-YRNVUSSQSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 363.44, ALogP 1.77, HBA 6, HBD 1, PSA 90.29, QED 0.81
Compound (SMILES): CCOc1ccc(C[C@@H](NC(=O)Cc2ccc(C(F)(F)F)cc2)C(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(N)=O)C(C)C)cc1
InChIKey: OYAWYHXBXKXLAP-ALFUPCMDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Displacement of conivaptan-red fluorescent probe from SNAP-tagged human vasopressin V2 receptor expressed in HEK293 cells assessed as inhibition constant measured every 1 min for 1 hr by HTRF assay
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 1267.4
Compound (SMILES): O=C(NCCCCCNc1c2c(nc3cc(Br)ccc13)CCCC2)Oc1ccc(-c2cc3cccnc3[nH]2)cc1
InChIKey: BOWZGANCSYOXEZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 59.14 nM (pChEMBL 7.230000019073486)
Descriptors: MW 598.55, ALogP 7.79, HBA 5, HBD 3, PSA 91.93, QED 0.15
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: IYMDHKFVOAOIPA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 345.38, ALogP 5.15, HBA 4, HBD 1, PSA 50.95, QED 0.54
Compound (SMILES): CC(C)NC1Cc2cc(F)ccc2-n2c(nnc2[C@H]2CC[C@H](Oc3ccccn3)CC2)C1
InChIKey: AZXHBKVZIFAONO-WQUIYQLNSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]vasopressin from human V1A receptor assessed as inhibition constant by Cheng-Prusoff equation analysis
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 435.55, ALogP 4.37, HBA 6, HBD 1, PSA 64.86, QED 0.64
Compound (SMILES): CC(=O)O[C@H]1C[C@@H](C)[C@](C)(CCC2=CC(=O)OC2)[C@H]2CCCC(=O)[C@]12CO
InChIKey: FOGUWGQLFYJBRJ-GCFZGZLZSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 378.47, ALogP 2.58, HBA 6, HBD 1, PSA 89.9, QED 0.74
Compound (SMILES): Cc1cccc(C)c1Oc1ccc(C(C)(C)O)cc1-c1cn(C)c(=O)cc1OCC(=O)NC1CCCC1
InChIKey: YGRGYUBHGIVPIG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) using biotinylated tetra-acetylated 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 = 8173 nM (pChEMBL 5.090000152587891)
Descriptors: MW 504.63, ALogP 5.13, HBA 6, HBD 2, PSA 89.79, QED 0.44
Compound (SMILES): Cn1cc(CNC(=O)c2ncc3nc(N4CCOCC4)ccc3c2O)cn1
InChIKey: USUOTLHCUXULAJ-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of PHD2 (unknown origin) preincubated for 30 mins followed by substrate addition and measured after 30 mins by HTS plate reader analysis
Measurement: IC50 = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.4, ALogP 0.84, HBA 8, HBD 2, PSA 105.4, QED 0.7
Compound (SMILES): CN(C)c1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](NC(=O)[C@H](N)CSC(c2ccccc2)c2ccccc2)[C@H]1O
InChIKey: MOZSWBIYGBLIEV-DHOXLJNLSA-N
Target: Puromycin-sensitive aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P55786
Assay: Inhibition of human N-terminal His-tagged Puromycin-sensitive aminopeptidase extracted from Escherichia coli BL21 STAR (DE3) using alanine-4-methoxy-2-naphthylamide as substrate incubated for 30 mins by SpectraMax microplate reader analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 582.13, ALogP 2.72, HBA 10, HBD 3, PSA 131.42, QED 0.24
Compound (SMILES): CCOc1ccccc1-c1cc(C(=O)NCC#N)n[nH]1
InChIKey: NSFPKXCWINSFGA-UHFFFAOYSA-N
Target: Polyprotein P1234 (SINGLE PROTEIN), Chikungunya virus (strain S27-African prototype) (CHIKV)
UniProt: Q8JUX6
Assay: Inhibition of 6his-tagged N/C-terminal CHIKV nsP2 (1009 to 1329 residues) extracted from Escherichia coli Rosetta2 (DE3) cells preincubated with compound for 30 mins followed by peptide substrate addition and measured after 1.5 hrs by fluorescence based microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.29, ALogP 1.73, HBA 4, HBD 2, PSA 90.8, QED 0.81
Compound (SMILES): Cl.O=C1OC(CCCN2CCN(c3ccc(Br)cc3)CC2)c2ccccc21
InChIKey: AHGFQLMEHJQNGM-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 26.49 nM (pChEMBL 7.579999923706055)
Descriptors: MW 415.33, ALogP 4.26, HBA 4, HBD 0, PSA 32.78, QED 0.68
Compound (SMILES): CN1C(=O)CNC(=O)/C1=C/c1ccc(OCc2ccc(C(=O)NO)cc2)cc1
InChIKey: SYNKALRRDSKOEE-YVLHZVERSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of HDAC8 (unknown origin) using Ac-Leu-Gly-Lys(tfa)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 = 185.11 nM (pChEMBL 6.730000019073486)
Descriptors: MW 381.39, ALogP 1.31, HBA 5, HBD 3, PSA 107.97, QED 0.41
Compound (SMILES): O=C(c1ccc2ccc(=O)[nH]c2c1)N1CCN(c2cc(-c3cc(F)cc(Cl)c3)ccn2)CC1
InChIKey: VSRGGWJORQATHV-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of recombinant human MAGL preincubated for 10 mins followed by substrate addition and measured every 10 sec for 10 mins
Measurement: IC50 = 187.7 nM (pChEMBL 6.730000019073486)
Descriptors: MW 462.91, ALogP 4.35, HBA 4, HBD 1, PSA 69.3, QED 0.49
Compound (SMILES): C[C@@H]1CN(S(C)(=O)=O)CCN1Cc1cc2c(=O)n(C)cc(-c3nc(Cl)cn3CC3CCOCC3)c2o1
InChIKey: XJYBADUHHJIETJ-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1 (unknown origin) by TR-FRET assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 538.07, ALogP 2.54, HBA 9, HBD 0, PSA 102.81, QED 0.48
Compound (SMILES): CCOC[C@H](Cc1ccc(C)cc1)n1c(=N)n(Cc2ccc(C)cc2)c2ccccc21
InChIKey: QTYPUGRRHVHACC-DEOSSOPVSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 413.57, ALogP 5.41, HBA 4, HBD 1, PSA 42.94, QED 0.41
Compound (SMILES): Cc1ccc(CC(CNC(=O)Cc2cccnc2)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: CIYOCQCYJQAEAK-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 4680 nM (pChEMBL 5.329999923706055)
Descriptors: MW 503.65, ALogP 5.13, HBA 5, HBD 2, PSA 75.7, QED 0.29
Compound (SMILES): CC(=O)Nc1ncc(CN2CCC(C#Cc3cccc(C)n3)CC2)s1
InChIKey: VVWNSTZBBAHWFV-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of GST-tagged human recombinant OGA using fuoresceinmono-beta-o-N-acetylglucosarnine as substrate incubated for 60 mins under dark condition by microplate reader based analysis
Measurement: IC50 = 42.68 nM (pChEMBL 7.369999885559082)
Descriptors: MW 354.48, ALogP 3.07, HBA 5, HBD 1, PSA 58.12, QED 0.86
Compound (SMILES): O=C(NO)c1ccc(CNC(=S)N2CCc3c(c4ccccc4n3Cc3ccccc3)C2)cc1
InChIKey: JCPUXUBFQHDVIE-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of C-terminal FLAG-tagged full-length recombinant human HDAC6 (1 to 1215 residues) expressed in Sf9 insect cells using a fluorogenic substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.6, ALogP 4.24, HBA 4, HBD 3, PSA 69.53, QED 0.23
Compound (SMILES): N[C@H]1CC[C@H](Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)c3ccccc3)n2)CC1
InChIKey: IERVNSBFWIBVKI-WKILWMFISA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 186.35 nM (pChEMBL 6.730000019073486)
Descriptors: MW 457.99, ALogP 4.39, HBA 7, HBD 3, PSA 110, QED 0.5
Compound (SMILES): O=C(O)c1ccc2nc(CN3CCC(c4cccc(OCc5ccc(C6COC6)cc5C(F)F)n4)CC3)n(C[C@@H]3CCO3)c2c1
InChIKey: XYCFBUVFHRLNPL-SANMLTNESA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as accumulation of cAMP preincubated for 30 mins followed by d2-labeled cAMP addition and anti-cAMP cryptate addition measured after 60 mins by HTRF assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 618.68, ALogP 5.93, HBA 8, HBD 1, PSA 98.94, QED 0.22
Compound (SMILES): O=C(O)c1cnn(-c2ncc(OCc3ccc(F)cc3)cn2)c1
InChIKey: KOYORUWRLABYCC-UHFFFAOYSA-N
Target: Nucleic acid dioxygenase ALKBH1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13686
Assay: Inhibition of N-terminal 6xHis-tagged human ALKBH1 extracted from Escherichia coli BL21(DE3) using 5'-AACTTCGTGCAGGCATGGG(6mA)TCTTGTCTACT-3'/5'-FAM-AGTAGACACATGCCTGCACGAAGTT-3' as substrate preincubated for 30 mins followed by substrate addition by fluorescence polarization assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 314.28, ALogP 2.08, HBA 6, HBD 1, PSA 90.13, QED 0.78
Compound (SMILES): O=C1c2cc(F)ccc2[C@]2(CCN(Cc3ccc(F)cc3)C2=O)N1Cc1cc2cnccc2[nH]1
InChIKey: JJTWKQWVZMBRSJ-SANMLTNESA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of PRMT5 (1 to 637 residues)/MEP504 (2 to 342 residues)(unknown origin) expressed in baculovirus infected Sf21 insect cells using histone H4/SAM as substrate incubated for 5 hrs in presence of MTA by MTase Glo assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 458.47, ALogP 4.12, HBA 3, HBD 1, PSA 69.3, QED 0.5
Compound (SMILES): O=C(NCCCCCCNc1c2c(nc3cc(Br)ccc13)CCCC2)Oc1ccc2cc[nH]c2c1
InChIKey: MQSRHPORQLJLNY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE incubated for 10 mins
Measurement: IC50 = 113.11 nM (pChEMBL 6.949999809265137)
Descriptors: MW 535.49, ALogP 7.12, HBA 4, HBD 3, PSA 79.04, QED 0.2
Compound (SMILES): CCCCNC(=S)OC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
InChIKey: WKRDTELOFCCSOS-NRFQWKTPSA-N
Target: Sialidase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99519
Assay: Inhibition of human NEU1 expressed in HEK293 cells using 4-MUNANA as substrate preincubated with compound for 0.25 hrs followed by substrate addition and measured after 0.5 hrs by fluorescence based analysis
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 406.46, ALogP -1.37, HBA 8, HBD 6, PSA 157.58, QED 0.2
Compound (SMILES): O=C1CCC(Nc2nc3cc(C(=O)Nc4cc(O)c(O)c(O)c4)ccc3n2Cc2ccc(O)cc2)C(=O)N1
InChIKey: UYIAQALALNSNKM-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of Xanthine oxidase (unknown origin)
Measurement: IC50 = 18430 nM (pChEMBL 4.730000019073486)
Descriptors: MW 517.5, ALogP 2.38, HBA 10, HBD 7, PSA 186.04, QED 0.11
Compound (SMILES): CN(C(=O)[C@@H]1[C@H](CO)CN1c1nc(C2CC2)cc(C(F)(F)F)c1C#N)c1ccc(F)c(Cl)c1
InChIKey: GCILMTHGPMCCMG-BUXKBTBVSA-N
Target: DNA polymerase theta (SINGLE PROTEIN), Homo sapiens
UniProt: O75417
Assay: Inhibition of DNA polymerase theta (unknown origin) using 5-TAMRA-CCTTCCTCCCGTGTCTTGTACCTTCCCGTCAGGAGGAAGG-BHQ-3' as substrate incubated for 60 mins by fluorescence analysis
Measurement: IC50 = 120.2 nM (pChEMBL 6.920000076293945)
Descriptors: MW 482.87, ALogP 4.1, HBA 5, HBD 1, PSA 80.46, QED 0.65
Compound (SMILES): C[C@H](Nc1ccc2[nH]nc(-n3cncn3)c2c1)c1cc(F)ccc1OCC(F)F
InChIKey: WVQWVRSXVXMJSE-NSHDSACASA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 402.38, ALogP 4.1, HBA 6, HBD 2, PSA 80.65, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccc(Br)cc1)N1CCN(C(=O)c2ccc3ncsc3c2)CC1
InChIKey: BRHCBXCFHAVZMT-FPYGCLRLSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: Antagonist activity at GPR183 (unknown origin) transfected in HEK293 cells incubated for 30 mins by Glosensor cAMP assay
Measurement: IC50 = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.37, ALogP 4.06, HBA 4, HBD 0, PSA 53.51, QED 0.56
Compound (SMILES): N#CCCS(=O)(=O)C/C(=C\c1cccc(Br)c1)C(=O)NC1CC1
InChIKey: FDMHQJQVUVVXOR-UKTHLTGXSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.29, ALogP 2.44, HBA 4, HBD 1, PSA 87.03, QED 0.72
Compound (SMILES): N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)NCCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: TXKAUCJKPFGKDZ-SANMLTNESA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 531.7, ALogP 4.85, HBA 6, HBD 4, PSA 118.37, QED 0.22
Compound (SMILES): Cc1nc2sc3c(NCc4ccncc4)ncnc3c2c(C)c1Cl
InChIKey: FJECGNZZPZFVCX-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human muscarinic M4 receptor expressed in CHO cells co-expressing chimeric Gqi5 in presence of acetylcholine by Fluo-4 AM dye based calcium mobilization assay
Measurement: EC50 > 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 355.85, ALogP 4.52, HBA 6, HBD 1, PSA 63.59, QED 0.59
Compound (SMILES): CC(C)S(=O)(=O)c1ccccc1Nc1ccnc(N[C@H]2CC[C@H](N)CC2)n1
InChIKey: BNTUBDONIDTFGB-SHTZXODSSA-N
Target: Cyclin-dependent kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P50613
Assay: Inhibition of CDK7 (unknown origin) using ULight 4EBP1 peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 389.53, ALogP 3.08, HBA 7, HBD 3, PSA 110, QED 0.7
Compound (SMILES): CNC(=O)c1n[nH]c2ccc(NCc3cc(F)ccc3OC(F)F)cc12
InChIKey: VKYAMHOBUXUVIB-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of TRKA G595R mutant (unknown origin) using TK as substrate incubated for 30 mins in presence of ATP by HTRF assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 364.33, ALogP 3.28, HBA 4, HBD 3, PSA 79.04, QED 0.63
Compound (SMILES): N#Cc1c(O)nc(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2Br)nc1-c1ccc(Cl)cc1
InChIKey: XLRUUSUIZMQUAX-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins by phenol red dye based stopped-flow CO2 hydration assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 554.84, ALogP 3.51, HBA 8, HBD 3, PSA 159.06, QED 0.31
Compound (SMILES): CCCCNC1c2ccccc2-c2ccccc21
InChIKey: KAZYNFZIPBRNNE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 49910 nM (pChEMBL 4.300000190734863)
Descriptors: MW 237.35, ALogP 4.15, HBA 1, HBD 1, PSA 12.03, QED 0.79
Compound (SMILES): Cc1ccc(CC(CNS(=O)(=O)C(F)(F)F)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: FUWTZYCIASSCFU-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 516.59, ALogP 4.81, HBA 5, HBD 2, PSA 79.88, QED 0.35
Compound (SMILES): CCc1cc2ncnn2cc1C1CCN(S(=O)(=O)c2cnc(C)s2)CC1
InChIKey: RRLNWEXUCPAYHC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Antagonist activity at human M5 receptor expressed in CHO cells assessed as inhibition of acetylcholine-induced calcium mobilization preincubated for 140 secs followed by acetylcholine addition at EC20 for 125 secs and further incubated with acetylcholine at EC80 at 90 secs by Fluo-4-AM dye based fluorescence analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 391.52, ALogP 2.62, HBA 7, HBD 0, PSA 80.46, QED 0.68
Compound (SMILES): FC(F)Oc1ccc(-c2cc(-c3ccc(NCc4cccnc4)cc3)no2)cc1
InChIKey: MOFSCYLCKRYRCQ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2 in human liver microsomes using phenacetin as substrate preincubated for 5 mins followed by substrate and NADPH addition and measured after 20 mins by LC-MS/MS analysis
Measurement: IC50 > 99000 nM (pChEMBL 4.004000186920166)
Descriptors: MW 393.39, ALogP 5.62, HBA 5, HBD 1, PSA 60.18, QED 0.44
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(N)=O)c1O
InChIKey: UZNAUMYIUSSCLD-DLBZAZTESA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonist activity at human CB1 receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP formation preincubated with compound for 10 mins followed by forskolin induction and measured after 30 mins by HTRF analysis
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 357.49, ALogP 4.95, HBA 3, HBD 3, PSA 83.55, QED 0.48
Compound (SMILES): Cc1cccc2cc(C(=O)N3CCN(CCCC4OC(=O)c5ccccc54)CC3)[nH]c12
InChIKey: OOGAJSJUYQSPLW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00960
Assay: Displacement of [3H]ifenprodil from rat GluN2B assessed as inhibition constant measured after 120 mins by competitive binding assay
Measurement: Ki = 27.9 nM (pChEMBL 7.550000190734863)
Descriptors: MW 417.51, ALogP 3.93, HBA 4, HBD 1, PSA 65.64, QED 0.64
Compound (SMILES): O=C(CCl)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCc1ccccc1
InChIKey: CYEUKAQPQWGZPP-UIOOFZCWSA-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 DABCYL-KTSAVLQSGFRKME-EDANS as fluorescent substrate preincubated for 30 mins followed by substrate addition by FRET assay
Measurement: IC50 = 730.12 nM (pChEMBL 6.139999866485596)
Descriptors: MW 517.03, ALogP 3.48, HBA 3, HBD 4, PSA 103.09, QED 0.23
Compound (SMILES): Cc1ccc(CC(CNC(N)=O)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: AOFPTWZEVRYHAW-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 427.55, ALogP 4.04, HBA 4, HBD 3, PSA 88.83, QED 0.41
Compound (SMILES): CN(CCCNC(=O)c1ccc(-c2ccc(C(C)(C)C)cc2)s1)Cc1ccccc1
InChIKey: WGAWJNQVUKUOQD-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 10230 nM (pChEMBL 4.989999771118164)
Descriptors: MW 420.62, ALogP 5.96, HBA 3, HBD 1, PSA 32.34, QED 0.46
Compound (SMILES): CC(C)N(CCCNC(=O)c1ccc(-c2ccccc2)s1)Cc1ccccc1
InChIKey: IYWAILAMNBDNKK-UHFFFAOYSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Agonist activity at human ACKR3 transfected in HEK293T cells co-expressing LgBiT-fused SmBiT-beta-arrestin assessed as beta-arrestin recruitment by bioluminescence based NanoBiT assay
Measurement: EC50 = 709 nM (pChEMBL 6.150000095367432)
Descriptors: MW 392.57, ALogP 5.45, HBA 3, HBD 1, PSA 32.34, QED 0.49
Compound (SMILES): CP(C)(=O)c1cc(F)cc2c(-c3nc(N[C@H]4CCCNC4)nc4ccsc34)c[nH]c12
InChIKey: ROBBURZERULYQU-ZDUSSCGKSA-N
Target: CDK7/Cyclin H/MNAT1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P51948
Assay: Inhibition of human His-tagged CDK7/cyclin H/MNAT1 expressed in baculovirus infected insect cells preincubated for 10 mins followed by substrate and ATP addition and measured after 60 mins by ADP-Glo kinase assay
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 443.49, ALogP 4.39, HBA 6, HBD 3, PSA 82.7, QED 0.41
Compound (SMILES): Cc1c(OCc2ccccc2)cccc1N1CCN(CCc2c[nH]c3ccc(F)cc23)CC1
InChIKey: UIVSEBNECYDLKY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor extracted from CHO-K1 cell membrane assessed as inhibition constant incubated for 60 mins by microbeta2 scintillation counter analysis
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 443.57, ALogP 5.56, HBA 3, HBD 1, PSA 31.5, QED 0.41
Compound (SMILES): C/C=C(\C)C(=O)OC[C@@]12[C@H](CCC[C@]1(O)CCl)[C@@](C)(C[C@H](O)C1=CC(=O)OC1)[C@H](C)C[C@@H]2O
InChIKey: HOGDYFFKKJPIIJ-WVMXSOEESA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at PPAR gamma LBD (203 to 476 residues) (unknown origin) expressed in HEK293T cells co-transfected with pCMV-GAL4-PPARgamma-LBD-SV40-Renilla-luciferase assessed as reduction of rosiglitazone induced PPAR-gamma activation incubated for 24 hrs by dural-luciferase reporter assay
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 485.02, ALogP 2.89, HBA 7, HBD 3, PSA 113.29, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCNc1c2c(nc3ccccc13)CCCC2
InChIKey: BOECCSMKICMYIT-NDEPHWFRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by microplate reader based analysis
Measurement: IC50 = 426 nM (pChEMBL 6.369999885559082)
Descriptors: MW 541.7, ALogP 5.65, HBA 5, HBD 4, PSA 108.14, QED 0.2
Compound (SMILES): C[C@H](c1cccc(-c2ccc(CN3CCCC3)s2)c1)N(C)Cc1ccc(O)cc1
InChIKey: HFLDGIDVNZLMND-LJQANCHMSA-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 BetaCoV/Wuhan/WIV04/2019 PLpro expressed in Escherichia coli BL21 (DE3) cells preincubated for 30 mins followed by substrate addition and measured after 1 hrs by FRET assay
Measurement: IC50 = 5890 nM (pChEMBL 5.230000019073486)
Descriptors: MW 406.6, ALogP 5.91, HBA 4, HBD 1, PSA 26.71, QED 0.53
Compound (SMILES): Cc1ccc(CC(CNC(=O)CCCO)n2c(=N)n(Cc3ccc(C)cc3)c3ccccc32)cc1
InChIKey: IUDQRIWSAABQEG-UHFFFAOYSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in human HEK293 cells co-transfected with human Galphaq assessed as accumulation of inositol phosphate by scintillation counter analysis
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 470.62, ALogP 4.26, HBA 5, HBD 3, PSA 83.04, QED 0.32