lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc2c(c1)Oc1cc(Cl)ccc1C2NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: MEDATINUJABWMR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of HSD17B1 (unknown origin) using estradiol as substrate incubated for 3 hrs and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 434.8, ALogP 4.98, HBA 3, HBD 2, PSA 71.19, QED 0.6
Compound (SMILES): O=C(Nc1ccc(Cc2ccc(Cl)cc2)cc1)C1CCN(S(=O)(=O)c2ccccc2Cl)CC1
InChIKey: NNACTARLSPGGEQ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00519
Assay: Inhibition of human FAAH using N-(6-methoxypyridin-3-yl)octanamide as a substrate assessed as reduction in 6-methoxypyridin-3-amine formation by fluorescence microplate reader assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 503.45, ALogP 5.62, HBA 3, HBD 1, PSA 66.48, QED 0.47
Compound (SMILES): CN(C)C(=O)Cn1ccc2cc(C(=O)NCc3ccc(CS(=O)(=O)C4CC4)cc3C(F)(F)F)ccc21
InChIKey: LRGKFMWOCFKOCR-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human full length sEH assessed as reduction in 6-methoxy-2-naphthaldehyde formation using PHOME as substrate preincubated for 30 to 45 mins followed by substrate addition and measured after 30 to 45 mins by fluorescence assay
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 521.56, ALogP 3.76, HBA 5, HBD 1, PSA 88.48, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(C(F)(F)P(=O)(O)O)cc1)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)CNC(C)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: IBPZDKJYKIYSRD-WNRYCEPSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Displacement of labeled peptide from human His-tagged SHP2 N-SH2 domain (2 to 111 residues) expressed in Escherichia coli (DE3) Rosetta2 competent cells assessed as dissociation constant by fluorescence anisotropy assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 1263.26
Compound (SMILES): N#Cc1ccc(Nc2nccc(Nc3c(F)cc(-c4ccco4)cc3F)n2)cc1
InChIKey: BNKONPKSPQQQJH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild-type HIV1 p66/p51 reverse transcriptase assessed as inhibition of [3H]dGTP incorporation using poly (rA) as templates incubated for 40 mins by spectrofluorometer
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 389.37, ALogP 5.37, HBA 6, HBD 2, PSA 86.77, QED 0.48
Compound (SMILES): O=S(=O)(CC1CCN(CCCc2noc3cc(F)ccc23)C1)c1cccc(F)c1
InChIKey: XQIDBAGSIAXQHD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]-ketanserin from human human 5-HT2A receptor transfected in CHO-K1 cells measured after 60 mins by scintillation counting method
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.48, ALogP 3.83, HBA 5, HBD 0, PSA 63.41, QED 0.58
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N(C)C)ncc3c2=O)C2(CCCC2)C1
InChIKey: WSIGBSCJMHXDCQ-ADRQNKRLSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 495.55, ALogP 2.97, HBA 7, HBD 1, PSA 91.56, QED 0.69
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2cc(Cl)cc(Cl)c2)n1
InChIKey: CLCHBDXTFUCMBZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1AR expressed in CHO cell membrane incubated for 60 mins by microbeta trilux scintillation counter analysis
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 355.23, ALogP 5.03, HBA 4, HBD 1, PSA 61.6, QED 0.72
Compound (SMILES): COc1ccc(Cl)cc1S(=O)(=O)NC(=O)NC/C(F)=C1\CCCc2cnn(Cc3ccc(Cl)cc3Cl)c21
InChIKey: RRLFDFHEKNKNCQ-ZZEZOPTASA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Displacement of [3H]-PGE2 from human EP3 receptor assessed as inhibition constant incubated for 2 hrs by TopCount scintillation counting method
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 587.89, ALogP 5.61, HBA 6, HBD 2, PSA 102.32, QED 0.37
Compound (SMILES): CN(C(=O)OCc1c(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)nnn1C)C1CCCC1
InChIKey: HWRZJVBWGIBNND-PXNSSMCTSA-N
Target: Solute carrier organic anion transporter family member 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6L6
Assay: Inhibition of OATP1B1 (unknown origin)
Measurement: IC50 = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 456.54, ALogP 4.02, HBA 7, HBD 1, PSA 106.78, QED 0.67
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(CN5CCO[C@H](C(F)(F)F)C5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: HJWHPTYQMPDXOK-QHCPKHFHSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 595.54, ALogP 4.27, HBA 7, HBD 0, PSA 72.72, QED 0.4
Compound (SMILES): O=C(O)[C@H](CO)NCc1ccc2onc(Nc3cccc(-c4ccc5c(c4)OCCO5)c3Cl)c2c1
InChIKey: ISQKZGBZGUHOES-IBGZPJMESA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 protein-protein interaction (unknown origin) by HTRF assay
Measurement: IC50 = 51.3 nM (pChEMBL 7.289999961853027)
Descriptors: MW 495.92, ALogP 4.2, HBA 8, HBD 4, PSA 126.08, QED 0.28
Compound (SMILES): O=C(C1CCc2ccccc2CC1)N1Cc2cccnc2Nc2ccc(N3CCOCC3)cc21
InChIKey: ZGJIUUQQZUDAKL-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: R132H IDH1 Enzymatic Assay: Each test compound (10 mM stock in DMSO) is diluted in DMSO to make a 10-point, 3-fold dilution series. 125 nL of each dilution or DMSO alone is dispensed to a 384-well Greiner Lumitrac 200 assay plate using an Echo® Liquid Handler. To each well of the plate is added 20 uL of enzyme in assay buffer or assay buffer alone. Assay buffer consists of 50 mM sodium phosphate, pH 7.0, 50 mM magnesium chloride, 50 mM sodium chloride, and 0.01% (w/v) bovine serum albumin. When present, the R132H mutant IDH1 enzyme is at a working concentration of 1.875 nM (final concentration in assay of 1.5 nM). The assay plate is allowed to incubate for 30 minutes at room temperature and 5 uL of 5× substrate mixture (2.5 uM nicotinamide adenine dinucleotide phosphate, 100 uM adenosine diphosphate, 7.5 mM glyceraldehyde-3-phosphate, 7.5 ug/mL of spinach glyceraldehyde-3-phosphate dehydrogenase, 25 nM phosphoglycerate kinase, and 5 mM alpha-ketoglutarate in assay buffer) is added to all wells. The reaction plate is incubated for 60 minutes followed by addition of 25 uL of Promega Kinase-GLO reagent to all wells and 10-minute incubation.Luminescence is measured using a PerkinElmer Envision plate reader. The percent activity of each dilution is determined as the ratio of background corrected signal to the background corrected signal of wells receiving only DMSO. IC50 values are determined by fitting percent activity data to a four-parameter logistic dose response equation. The IC50 values of the exemplified compounds are included in the tables above in Examples section.Using the above biological assay, all compounds in the examples have IC50 of about 1 nM to about 40,000 nM, or more specifically, about 1 nM to about 20,000 nM, or even more specifically, about 5 nM to about 15,000 nM, or even more specifically, about 5 nM to about 10,000 nM, or even more specifically, about 5 nM to about 5,000 nM, or still more specifically, about 5 nM to about 1,000 nM. Such a result is indicative of the intrinsic activity of the compounds in use as an inhibitor of a mutant IDH1 enzyme. Specific IC50 activity data for the exemplified compounds disclosed herein is provided in the following table.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 454.57, ALogP 4.7, HBA 5, HBD 1, PSA 57.7, QED 0.57
Compound (SMILES): Cc1cc(NC(=O)c2ccc([S@@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: YBYFYJAOIFMFOK-LHEWISCISA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 544.67, ALogP 5.22, HBA 7, HBD 2, PSA 102.28, QED 0.52
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CC(C)C)NC1=O
InChIKey: LOJOAZJDEFCKLF-ZJZGAYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of recombinant thrombin (unknown origin) using D-Phe-Pip-Arg-pNA as substrate preincubated for 30 mins followed by substrate addition by chromogenic assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 685.85, ALogP 0.83, HBA 9, HBD 8, PSA 237.36, QED 0.07
Compound (SMILES): CN(OC1CCCOC1)C(=O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2
InChIKey: DRPDXAYOJDMJFN-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 preincubated for 3 days followed by replacement with fresh medium containing compound and measured after 3 days by QuantiGene assay
Measurement: EC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 433.9, ALogP 2.84, HBA 5, HBD 2, PSA 99.79, QED 0.72
Compound (SMILES): COc1cc(N(C(=S)NCCCn2cncc2C)C2CCC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: IGFHBOFZCKBUPD-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of human recombinant glutaminyl cyclase using H-Gln-AMC hydrobromide as substrate measured after 15 mins by fluorimetry
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 522.72, ALogP 4.9, HBA 7, HBD 2, PSA 90.46, QED 0.24
Compound (SMILES): Nc1cc(OCc2cncc(-n3cc(Br)c4c(N)ncnc43)c2)ccc1C(=O)N1CCNCC1
InChIKey: WSJKKUHQDBEBGV-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin) using Ac-SGRGKGGKGLGKGGAKRHRKVGGK-Biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 60 mins by TopCount scintillation counting method
Measurement: IC50 >= 1000 nM (pChEMBL 6)
Descriptors: MW 523.4, ALogP 2.37, HBA 9, HBD 3, PSA 137.21, QED 0.34
Compound (SMILES): Cn1cnnc1CC1(c2cccc(N3Cc4c(cc(C5=CCCOC5)cc4C(F)(F)F)C3=O)c2)COC1
InChIKey: ZOOKMYKSNYYVIP-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 510.52, ALogP 4.31, HBA 6, HBD 0, PSA 69.48, QED 0.51
Compound (SMILES): CCOP(=O)(Cn1ncc(NC(=O)c2cc(Oc3ccc(S(C)(=O)=O)cc3)cc(O[C@@H](C)COC)c2)n1)OCC
InChIKey: MVWDHZCMNWLIMU-SFHVURJKSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant full length human liver glucokinase expressed in Escherichia coli incubated for 10 mins by plate reader analysis
Measurement: EC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 596.6, ALogP 4.36, HBA 12, HBD 1, PSA 157.17, QED 0.25
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(C)=O)C(C)C)CCCCCC/C=C/CCC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(N)=O)C(C)C)NC(=O)[C@H](CCCCN)NC1=O
InChIKey: QHAJYWBCVOVFNV-UMCBKXFVSA-N
Target: Beclin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14457
Assay: Binding affinity to Beclin 1 coiled coil domain (unknown origin) by isothermal titration calorimetry assay
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 3390.2
Compound (SMILES): CNCCOC(C(=O)N1CC2=C(C1)CN(S(=O)(=O)c1ccc3c(c1)OCCO3)C2)c1cc(F)c(F)c(Cl)c1
InChIKey: CGGIXWDGSOGSHU-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 9X (SINGLE PROTEIN), Homo sapiens
UniProt: Q93008
Assay: Inhibition of USP9X (unknown origin) using Ubiquitin-Rhoadmine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 11 mins by fluorescence assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 570.01, ALogP 2.51, HBA 7, HBD 1, PSA 97.41, QED 0.3
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)c3cc(OCCN(C)C)cc(OCC(C)C)c3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N21
InChIKey: KMQLGBANVZOQDR-QPAFJHMNSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 943.99, ALogP -0.83, HBA 15, HBD 8, PSA 310.03, QED 0.07
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(NS(=O)(=O)C3CC3)cc2N2CCC3(CC2)CC3)c1
InChIKey: OZJSZXIAADYCRL-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 560.74, ALogP 4.3, HBA 6, HBD 3, PSA 124.68, QED 0.44
Compound (SMILES): Cc1cc(NC(=O)c2ccc(CS(C)(=O)=O)nc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: FXYGHPZGWWHXPY-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 106.8 nM (pChEMBL 6.96999979019165)
Descriptors: MW 499.64, ALogP 2.8, HBA 8, HBD 1, PSA 104.73, QED 0.65
Compound (SMILES): Cc1cc(Nc2cc(N3CCOCC3)nc(Nc3ccc(CC(=O)Nc4ccc(C(C)(C)C)cc4)cc3)n2)[nH]n1
InChIKey: SPWIDOBFISHYDL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Inhibition of GST-3C fused human RET (705 to 1013 residues) expressed in sf9 baculovirus expression system using 5-FAM- peptide as substrate preincubated for 1 hr followed by substrate addition in presence of ATP by microfluidics assay
Measurement: IC50 = 140.65 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.67, ALogP 5.31, HBA 8, HBD 4, PSA 120.09, QED 0.24
Compound (SMILES): CC1=C(C(=O)NCc2cnn(C(C)(C)C)c2)C(c2ccc(C)cc2Cl)N=C(Nc2nc3ccc(F)c(N)c3o2)N1
InChIKey: WHCTXMGQEHLHJJ-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using ATP as substrate incubated for 1 hr and measured by Kinase-Glo assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 565.05, ALogP 5.17, HBA 9, HBD 4, PSA 135.39, QED 0.25
Compound (SMILES): COc1cc(C=O)ccc1N1CCCC1
InChIKey: DHEGLVHUQIEQEA-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of N-terminal-His6 tagged recombinant human ALDH1A1 assessed as reduction in NADH production using hexanal and NAD+ as substrate by fluorimetric analysis
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 205.26, ALogP 2.11, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCc1c[nH]c2ncc(-c3ccc(N)c(C(=O)N(C)C)c3)c(C)c12
InChIKey: UTIKZBZIEKPQIH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of HPK1 (unknown origin) followed by anti-GST antibody incubated for 60 mins measured after 1 hr by TR-FRET based LanthaScreen Eu-Kinase binding assay
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 322.41, ALogP 3.38, HBA 3, HBD 2, PSA 75.01, QED 0.73
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)n[nH]c2cc1-c1cc(C)nc(C)c1
InChIKey: SFFOUDBTVHJYOG-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Antagonist activity at human TLR8 expressed in Drosophila S2 by TR-FRET assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 365.48, ALogP 3.76, HBA 5, HBD 2, PSA 66.07, QED 0.74
Compound (SMILES): Cc1ncc(-c2ccc3nc(NC(=O)C4CC4)sc3c2)cc1NC(=O)OC1CCOCC1
InChIKey: CWGYJOVAHWYDTO-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of hERG expressed in CHO cells at -80 mV holding potential measured after 4mins by automated patch-clamp assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.54, ALogP 4.74, HBA 7, HBD 2, PSA 102.44, QED 0.58
Compound (SMILES): C[C@@H](Nc1nc(-c2nc(=O)n(C)[nH]2)nc2nc(N3CCOC[C@H]3c3ccccc3)n(C[C@H]3CC[C@H](C)CC3)c12)C1CCC1
InChIKey: PSQIQIKLIJXJIY-XAISMOLKSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: FRET Assay: An HDM2 FRET assay was developed to assess the compounds' inhibitory activity towards binding of p53 protein. A truncated version of HDM2 with residues 17 to 125 (containing p53 binding surface, Science (1994) 265, 346-355), with N-terminal His and Thioredoxin tag was generated in pET32a expression vector and expressed in E. coli strain BL21(DE3)Rosetta. Protein was purified using Ni-affinity chromatography, followed by size exclusion chromatography using Superdex 75 26/60 column. To assess inhibition of p53 binding to HDM2, a FITC labeled 8-mer peptide (sequence: Ac-Phe-Arg-Dpr-Ac6c-(6-Br)Trp-Glu-Glu-Leu-NH2; Anal Biochem. 2004 Aug. 1; 331(1):138-46) with strong affinity towards p53 binding pocket of HDM2 was used. The HDM2 assay buffer contained 1× Phosphate Buffered Saline (Invitrogen, Cat#14190), 0.01% BSA (Jackson ImmunoResearch, Cat#001-000-162), 0.01% Tween-20. In the 1× assay buffer recombinant HDM2 protein, peptide and Lumi4-Tb Cryptate-conjugate mouse anti-6×His antibody (cisbio, Cat# Tb61HISTLB) were added and transferred to ProxiPlate PLUS (PerkinElmer, Cat#6008269), containing compounds so that final DMSO concentration is 0.1%. Final concentrations of reagents in the assay wells are 0.5 nM HDM2, 0.25 nM anti HIS (Tb label) antibody and 3 nM peptide. After two hour incubation at room temperature in a humidified chamber plates were read on EnVision plate reader with the following settings: excitation: UV, 340 nM, two emission filters: 520 nm and 495 nm respectively. Ratio of em520/em495 was used to calculate % inhibition and to obtain IC50 with 4-parameter logistic equation.
Measurement: IC50 = 1.608 nM (pChEMBL 8.789999961853027)
Descriptors: MW 585.76, ALogP 4.92, HBA 10, HBD 2, PSA 118.78, QED 0.3
Compound (SMILES): COC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CC[C@H]2OCCNC(=O)CC[C@H](NC(=O)[C@H](CCSC)NC(=O)[C@@H]3CCCN3)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(=O)(O)O)C(=O)N21
InChIKey: RVTPNHGTTLWXPG-JNPKWWJQSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of Plk1-PBD in HEK293A cells expressing HA-EGFP-Plk1 using 3,3',5,5'-tetramethylbenzidine substrate solution as substrate by ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 908.97, ALogP -3.13, HBA 15, HBD 10, PSA 329.46, QED 0.05
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: KSMXNEYOFKPWFI-XNYOGECLSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor 1 expressed in human T-Rex-293 cells assessed as stimulation of intracellular cAMP accumulation incubated for 45 mins by LANCE cAMP assay
Measurement: EC50 = 0.05623 nM (pChEMBL 10.25)
Descriptors: MW 1854.21
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(N6CC(N)C6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: HCNCSBHOMXSQCA-WJKQRCEYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3 (unknown origin) using UCUGGACUAAA-biotin and 3H-SAM as substrates preincubated for 5 mins followed by substrate addition incubated for 30 mins by TopCount scintillation counting method
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 545.58, ALogP 1.78, HBA 12, HBD 3, PSA 155.39, QED 0.29
Compound (SMILES): Cn1cnnc1CC1(c2cccc(NC(=O)c3csc(C4CC4)n3)c2)COC1
InChIKey: BHOUZWRAVZLHRS-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of N-terminal Avi-tagged human CBL-B (36 to 427 residues) incubated with 60 nM Src kinase for 1.5 hrs followed by incubation with fluorescently labeled UbcH5B-Ub for 1 hr and measured by TR-FRET assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 395.49, ALogP 2.91, HBA 7, HBD 1, PSA 81.93, QED 0.69
Compound (SMILES): CC(=O)c1c(OCC(=O)NO)ccc2c3c(c(=O)oc12)CCCC3
InChIKey: HWUGQAFZDVNJGR-UHFFFAOYSA-N
Target: Bis(5'-adenosyl)-triphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P49789
Assay: Inhibition of recombinant human FHIT incubated for 1hr in presence of tokyogreen-labeled CMP probe by fluorescence based analysis
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 331.32, ALogP 1.76, HBA 6, HBD 2, PSA 105.84, QED 0.38
Compound (SMILES): O=c1cc(-c2ccc(F)cc2O)n2nc(C3CC3)c(-c3ccc(Cl)c(Cl)c3)c2[nH]1
InChIKey: UEDXZHIIAOFMPC-UHFFFAOYSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 430.27, ALogP 5.39, HBA 4, HBD 2, PSA 70.39, QED 0.46
Compound (SMILES): Cc1cc(-c2ccc3occc3c2)cc(N)n1
InChIKey: KRISPNUBEOGQRR-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of DYRK1A (unknown origin) using Ulight-MBP as substrate and ATP as co-substrate incubated for 40 mins and measured after 1 hr by TR-FRET assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 224.26, ALogP 3.39, HBA 3, HBD 1, PSA 52.05, QED 0.69
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@H](C)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O
InChIKey: PEAOFINUIBSJJP-IPQAMJNRSA-N
Target: C3a anaphylatoxin chemotactic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16581
Assay: Agonist activity at human C3aR expressed in CHO cells assessed as induction of ERK1/2 phosphorylation at Thr202/Tyr204 residues incubated for 10 mins by AlphaLISA assay
Measurement: EC50 = 532.11 nM (pChEMBL 6.269999980926514)
Descriptors: MW 839.05, ALogP -2.16, HBA 11, HBD 12, PSA 346.15, QED 0.03
Compound (SMILES): COc1nc(-c2ccncc2)cc(-c2ccc(F)cc2)c1C#N
InChIKey: LXOXNVWFOWICAY-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 305.31, ALogP 3.83, HBA 4, HBD 0, PSA 58.8, QED 0.74
Compound (SMILES): O=C(NCc1cnc2cc(CNCC3CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: WTRAVLGIFFNIBG-UHFFFAOYSA-N
Target: METTL3/METTL14 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9HCE5
Assay: Inhibition of full-length His-tagged METTL3 (unknown origin) coexpressed with full-length FLAG-tagged METTL14 (unknown origin) expressed in baculovirus expression system using 5'P-uacacucgaucuggacuaaagcugcuc-3' RNA as substrate pre-incubated for 10 mins and followed by substrate addition and measured after 60 mins by methyltransferase assay
Measurement: IC50 = 6.86 nM (pChEMBL 8.15999984741211)
Descriptors: MW 416.49, ALogP 2.39, HBA 6, HBD 3, PSA 104.18, QED 0.43
Compound (SMILES): COc1cc(N2CCC(OCC(=O)N[C@H](C(=O)N3C[C@@H](O)C[C@H]3C(=O)N[C@@H](C)c3ccc(-c4scnc4C)cc3)C(C)(C)C)CC2)ccc1NC(=O)c1cccc(-c2ccn[nH]2)n1
InChIKey: MHRNVFQJUUXQIG-LZJKKMSRSA-N
Target: Interleukin-1 receptor-associated kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P51617
Assay: Inhibition of truncated human N-terminal GST-fusion tagged IRAK1 (194 to 712 residues) expressed in baculovirus expression system using FAM-labelled peptide as substrate preincubated for 10 mins followed by substrate addition and further incubated for 1 hr in presence of ATP at Km concentration by caliper mobility shift assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 878.07, ALogP 5.52, HBA 12, HBD 5, PSA 204, QED 0.09
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ncc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)c1
InChIKey: SJXKRMSSYMKBKV-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 530.7, ALogP 3.37, HBA 8, HBD 4, PSA 136.55, QED 0.41
Compound (SMILES): Cc1nn(C)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: HZCHVYOFMPDLIU-SNVBAGLBSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using fluorescein-labeled LRRKtide as substrate in presence of ATP preincubated for 50 mins followed by anti-phospho-LRRKtide antibody addition and measured after 30 mins by TR-FRET based Lanthascreen kinase activity assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 365.45, ALogP 2.2, HBA 9, HBD 2, PSA 113.61, QED 0.73
Compound (SMILES): C[C@@H](O[C@H]1O[C@@H]2CC[C@@H](c3ccccc3)O[C@@H]2[C@H](O)[C@H]1OCc1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: GDEVLXJNDKIZKC-FRLLZOMISA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity at NK1R (unknown origin) in presence of endogenous SP ligand preincubated for 10 mins followed by 30 min incubation with antagonist and SP by HTRF-FRET assay
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 614.55, ALogP 7.53, HBA 5, HBD 1, PSA 57.15, QED 0.28
Compound (SMILES): CC(C)Oc1ccc2c(=O)[nH]c3sccc3c2c1
InChIKey: RRNITWOICYYQGQ-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP15 (SINGLE PROTEIN), Homo sapiens
UniProt: Q460N3
Assay: Inhibition of PARP15 (482 to 678 residues) (unknown origin) expressed in Escherichia coli using NAD+ as substrate incubated for 3 hrs by fluorescence based assay
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 259.33, ALogP 3.53, HBA 3, HBD 1, PSA 42.09, QED 0.76
Compound (SMILES): O=C(CN[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)NCO
InChIKey: OVZGHZYDCUYYQB-NNUKFRKNSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 403.4, ALogP 3.15, HBA 3, HBD 4, PSA 77.15, QED 0.48
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/C(=O)NCCC[N+](C)(C)CCCCN(C)C
InChIKey: KRCJDWJNMXFPDE-LHJYKZFFSA-O
Target: E3 ubiquitin-protein ligase CBL-B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13191
Assay: Inhibition of Cbl-b (unknown origin) assessed as inhibition of Cbl-b dependent auto-ubiquitination in presence of ATP measured after 13 hrs by fluorescence microplate reader assay
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 488.83, ALogP 7.06, HBA 2, HBD 1, PSA 32.34, QED 0.09
Compound (SMILES): Cn1cc([C@@H](Nc2cc(-c3ccc4ocnc4c3)c3nccnc3c2)c2cnnn2C)cn1
InChIKey: PCKUPHLXKMMWRJ-JOCHJYFZSA-N
Target: 6-phosphofructo-2-kinase/fructose-2,6-bisphosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16875
Assay: Inhibition of recombinant His-tagged human PFKFB3 using fructose-6-phospahte as substrate preincubated for 20 mins followed by substrate addition and measured after 90 mins by ADP-Glo assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 437.47, ALogP 3.5, HBA 10, HBD 1, PSA 112.37, QED 0.44
Compound (SMILES): CC(C)O[C@H]1CC[C@H](C(=O)N2Cc3cccnc3Nc3cnn(CC4CCOCC4)c32)CC1
InChIKey: QRYIMZVTLRWABG-XUTJKUGGSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) assessed as reduction in NADPH consumption using alpha-KG as substrate incubated for 60 mins by Kinase-GLO reagent based assay
Measurement: IC50 = 1387 nM (pChEMBL 5.860000133514404)
Descriptors: MW 453.59, ALogP 4.28, HBA 7, HBD 1, PSA 81.51, QED 0.73
Compound (SMILES): Cl.O=C(Cc1ccco1)N[C@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: YDQXNBRFGWNDKZ-BKTSAOQWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P42866
Assay: Displacement of [3H]-naloxone from mouse mu opioid receptor expressed in CHO cell membranes assessed as inhibition constant incubated for 1.5 hrs by competitive binding assay
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 450.54, ALogP 2.28, HBA 6, HBD 3, PSA 95.17, QED 0.65
Compound (SMILES): Cc1nnc(-c2cc3c(nc2C)[nH]c2c(C4CC4)cccc23)o1
InChIKey: KMIOIFLYAGWRAZ-UHFFFAOYSA-N
Target: [Pyruvate dehydrogenase (acetyl-transferring)] kinase isozyme 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q15119
Assay: Inhibition of human recombinant PDHK2 co-complexed with porcine PDH using sodium pyruvate, coenzymeA and NAD as substrates preincubated with enzyme complex for 45 mins followed by substrates addition and further incubated for 90 mins in presence of ATP at Km concentration by spectrophotometric assay
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 304.35, ALogP 4.26, HBA 4, HBD 1, PSA 67.6, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1cccc(Cl)c1)NC(=O)c1cnccn1)C(=O)C(F)(F)F
InChIKey: IWHXHAIGPZFZSZ-ZDXQCDESSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 604.03, ALogP 3.47, HBA 6, HBD 3, PSA 130.15, QED 0.29
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(C(=O)O)cc3)nc12
InChIKey: BXSJWYHTWRVYQH-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 351.41, ALogP 3.11, HBA 6, HBD 3, PSA 114.02, QED 0.56
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4cc(Cl)ccc4F)C3)n2)CC1
InChIKey: RFTLWULOUYPWBT-SFHVURJKSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of recombinant GST-tagged N-terminal truncated human Aurora A (123 to 401 residues) expressed in Sf9 insect cell using tetra-LRRASLG peptide as substrate incubated for 20 mins by Kinase-Glo plus luminescent kinase assay
Measurement: IC50 = 45.8 nM (pChEMBL 7.340000152587891)
Descriptors: MW 528.04, ALogP 3.51, HBA 8, HBD 3, PSA 105.31, QED 0.43
Compound (SMILES): C[C@@H]1CN(c2cccc(NC(=O)c3ccc(N4C(=O)OCC4(C)C)nc3N3CCC4(CC3)CC4)n2)CCO1
InChIKey: JRUQIKJWHUIUJN-LJQANCHMSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 663 nM (pChEMBL 6.179999828338623)
Descriptors: MW 520.63, ALogP 4.07, HBA 8, HBD 1, PSA 100.13, QED 0.63
Compound (SMILES): CC1(C)CC(=O)N(c2cccc(NC(=O)c3ncc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)n2)C1
InChIKey: DCZWHZKABUFFBU-UHFFFAOYSA-N
Target: Kinesin-like protein KIF18A (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NI77
Assay: Inhibition of recombinant His-tagged human KIF18A (1 to 467 residues) expressed in baculovirus expression system assessed as inhibition of microtubule-stimulated ATPase activity preincubated for 15 mins followed by ATP addition and further incubated for 15 mins and measured after 40 mins by ADP-Glo reagent based assay
Measurement: IC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 507.64, ALogP 3.45, HBA 8, HBD 3, PSA 123.58, QED 0.52
Compound (SMILES): Cc1nc(N)sc1CCCN/C(N)=N/C(=O)NCCCCCCCCNC(=O)CCCCCN1/C(=C/C=C/C=C/C2=[N+](CCCCS(=O)(=O)[O-])c3ccccc3C2(C)C)c2ccccc2C1(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: IJNOPYCGURZNHU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human H2 receptor expressed in HEK293T-ARRB2 cells assessed as stimulation of beta-arrestin 2 recruitment
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 970.36, ALogP 8.7, HBA 9, HBD 5, PSA 210.97, QED 0.01
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(C)C
InChIKey: AYEQXACAEGGPLJ-ZESCQCPNSA-N
Target: Gastric inhibitory polypeptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P48546
Assay: Binding affinity towards GIP receptor in human HEK293 cells measured by fluorescence assay
Measurement: IC50 = 1.19 nM (pChEMBL 8.920000076293945)
Descriptors: MW 3636.11
Compound (SMILES): O=C(N[C@H]1C[C@H](O)C1)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: VNVHSZQDNMJWGE-ITPXRWQBSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.43, ALogP 4.39, HBA 2, HBD 3, PSA 65.12, QED 0.59
Compound (SMILES): COc1ccc(C(=O)CSc2nc(Nc3ccc(S(N)(=O)=O)cc3)c(C#N)c(C(C)C)n2)cc1
InChIKey: JNXXZYRIJMSMRT-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 = 766 nM (pChEMBL 6.119999885559082)
Descriptors: MW 497.6, ALogP 3.85, HBA 9, HBD 2, PSA 148.06, QED 0.26
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CN4CCOCC4)cc3)nc12
InChIKey: WUWHVCSBQAWAND-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells incubated for 6 to 16 hrs by SEAP reporter gene assay
Measurement: EC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 406.53, ALogP 3.24, HBA 7, HBD 2, PSA 89.19, QED 0.56
Compound (SMILES): COC(=O)c1cc(I)c(C(F)(F)F)cc1N
InChIKey: ILCBGAMVQYUDFL-UHFFFAOYSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Potentiation of CFTR F508del mutant (unknown origin) expressed in CHO cells assessed as chloride transport by measuring membrane potential incubated for 5 to 30 mins in presence of forskolin by Quattro assay
Measurement: EC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 345.06, ALogP 2.68, HBA 3, HBD 1, PSA 52.32, QED 0.48
Compound (SMILES): CCN(CC)CC.CCN(CC)CC.Cn1c(=O)n([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)cc/c1=N/OCc1ccc(Br)cc1
InChIKey: OOHBNQLQUWXUJT-HXKJARSHSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human soluble CD73 assessed as inhibition constant
Measurement: Ki = 0.441 nM (pChEMBL 9.359999656677246)
Descriptors: MW 600.25, ALogP -0.06, HBA 11, HBD 5, PSA 202.27, QED 0.19
Compound (SMILES): O=C1NCCC1NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: ONKQWEKXLJXNFX-IILDZGFYSA-N
Target: Apolipoprotein L1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14791
Assay: Inhibition of APOL1 G1 variant in human HEK293-T-REx cells measured by Thallium assay
Measurement: IC50 < 250 nM (pChEMBL 6.6020002365112305)
Descriptors: MW 427.43, ALogP 3.75, HBA 2, HBD 3, PSA 73.99, QED 0.59
Compound (SMILES): NC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(N[C@H]3CC[C@H](N)CC3)n2)cn1
InChIKey: DSTBOHHHDSKXCI-MGCOHNPYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of N-terminal GST tagged human recombinant wild type FLT-3 (564-993 residues) expressed in baculovirus infected Sf21 insect cells using TK peptide as substrate incubated for 1 hrs by HTRF KinEASE TK assay
Measurement: IC50 = 15.96 nM (pChEMBL 7.800000190734863)
Descriptors: MW 395.39, ALogP 2.41, HBA 7, HBD 4, PSA 131.84, QED 0.61
Compound (SMILES): C[C@@H](CN1CCC2(CC1)OC(=O)Nc1cc(F)ccc12)NC(=O)c1ccc(F)cc1
InChIKey: SAYDLSNHEFBCSP-AWEZNQCLSA-N
Target: Phospholipase D1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13393
Assay: Inhibition of PLD1 (unknown origin) expressed in human HEK cells by immunoprecipitation assay
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 415.44, ALogP 3.64, HBA 4, HBD 2, PSA 70.67, QED 0.8
Compound (SMILES): COc1ccccc1-c1ccc2c(c1)CN(c1ccccc1)C2=O
InChIKey: YDHFJMWVXQKJFD-UHFFFAOYSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16739
Assay: Inhibition of human GCS using C8-ceramide and UDP-glucose as substrate incubated for 1 hr by RapidFire mass spectrometry
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.37, ALogP 4.52, HBA 2, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): COc1ccccc1-c1cc(C2CCN(C)C2)ccc1Cl
InChIKey: MQLWANLDQKRYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H] D-lysergic acid diethylamide from 5-HT7R (unknown origin) transfected in HEK293 cells incubated for 1.5 hrs by microbeta scintillation counter analysis
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 301.82, ALogP 4.43, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cccc(COc3cc(OCc4ccc5nonc5c4)c(CN[C@H](CO)C(=O)O)cc3Cl)c2Cl)cc1
InChIKey: DPGVGAPUPRYTQC-HHHXNRCGSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PD-L1 interaction assessed as blockade activity incubated for 15 mins by HTRF assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 672.54, ALogP 5.29, HBA 10, HBD 3, PSA 161.08, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1F)Nc1ccc2c(c1O)S(=O)(=O)CCC2
InChIKey: FQWMHCVQFMJLDS-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity at human CXCR2 expressed in HEK293 cells assessed as inhibition of CXCL8-induced beta-arrestin recruitment preincubated for 30 mins followed by addition of agonist incubated for 90 mins by beta arrestin assay
Measurement: IC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 350.37, ALogP 2.9, HBA 4, HBD 3, PSA 95.5, QED 0.73
Compound (SMILES): O=C(NCc1ccccc1)N1CCC(O)(Cn2ccc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: WNJCETILKKLQIH-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 19 (SINGLE PROTEIN), Homo sapiens
UniProt: O94966
Assay: Inhibition of C-terminal His6-tagged recombinant human USP19 using iso-peptide ubiquitin-Lys-TAMRA as substrate incubated for 30 mins and measured after 90 mins by fluorescent polarization assay
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 471.6, ALogP 4.42, HBA 4, HBD 2, PSA 74.57, QED 0.58
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(COc2ccc3c(C(F)F)cc(=O)oc3c2)cc1
InChIKey: KUBYHRTYKKZBKV-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of human recombinant MAO-B expressed in supersomes assessed as inhibition of 4-hydroxyquinoline formation using kynuramine as substrate by spectrofluorimetric analysis
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 435.47, ALogP 5.94, HBA 4, HBD 0, PSA 42.68, QED 0.32
Compound (SMILES): COCCN1CCC(Oc2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)nc3[nH]nc(C)c23)CC1
InChIKey: VUQGZQADBBNITL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Sgk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O00141
Assay: Inhibition of recombinant human SGK1 expressed in baculovirus expression system using 5-carboxyfluorescein -RPRAATF-NH2 as substrate preincubated for 30 mins followed by substrate addition in presence of 10 uM ATP and measured after 60 mins by microfluidics assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 575.07, ALogP 4.41, HBA 8, HBD 2, PSA 122.33, QED 0.3
Compound (SMILES): CCCN(CCC)C(=O)Oc1ccccc1C(=O)NCCc1c[nH]c2ccccc12
InChIKey: HJDYSQRUMRMPQC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 15 mins by Ellman's method
Measurement: IC50 = 37190 nM (pChEMBL 4.429999828338623)
Descriptors: MW 407.51, ALogP 4.76, HBA 3, HBD 2, PSA 74.43, QED 0.54
Compound (SMILES): O=C(O)c1c(O)c(Cl)cc2cc(CNC(=O)c3cnn4cccnc34)oc12
InChIKey: SWKCGRQWBFXVOO-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Mus musculus
UniProt: Q3TBT3
Assay: Agonist activity at STING in mouse RAW-Lucia ISG cells assessed as IRF reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 386.75, ALogP 2.46, HBA 7, HBD 3, PSA 129.96, QED 0.49
Compound (SMILES): O=C1CCc2cccc(c2)OCCCC[C@@H](C(=O)NCc2ccccc2F)NC(=O)[C@H](CCN2CCC[C@@H]2c2ccccc2)N1
InChIKey: ASAXYLHILDRECZ-XFCANUNOSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S immunoproteasome beta-5i subunit using Suc-LLVY-AMC as substrate measured over 1.5 to 2 hrs by plate reader assay
Measurement: IC50 = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 614.76, ALogP 4.83, HBA 5, HBD 3, PSA 99.77, QED 0.35
Compound (SMILES): C[C@@]1(S(C)(=O)=O)CC[C@@](CF)(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)N=C1N
InChIKey: JBARGSXIUKTHNW-WOJBJXKFSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin) using APP harboring Swedish Lys-Met/Asn-Leu mutant-derived peptide as substrate incubated for 2 hrs by FRET assay
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 485.49, ALogP 2.29, HBA 8, HBD 2, PSA 136.63, QED 0.61
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCC(N)=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: MJOKHTLVKFIIAW-UCYWEUSVSA-N
Target: Spike glycoprotein (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTC2
Assay: Binding affinity to recombinant SARS-COV2 S-RBD incubated for 5 mins by microscale thermophoresis analysis
Measurement: Kd = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 2271.36
Compound (SMILES): Cc1c(C)c2ccc(OCC3CCN(CCCC(F)F)CC3)cc2oc1=O
InChIKey: NQNJDDJLRMICLQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE by Ellman's spectrophotometric assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 379.45, ALogP 4.55, HBA 4, HBD 0, PSA 42.68, QED 0.66
Compound (SMILES): CC(=O)N[C@H]1CCCCNC(=O)CC[C@@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)c2nc3ccccc3s2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: ZHIKDBGWXAAPBG-MLCQCVOFSA-N
Target: Hepatocyte growth factor activator serine protease (SINGLE PROTEIN), Homo sapiens
UniProt: Q04756
Assay: Inhibition of recombinant human HGFA serine protease domain using Boc-QLR-AMC as substrate preincubated for 30 mins followed by substrate addition by fluorescence based assay
Measurement: IC50 = 5046 nM (pChEMBL 5.300000190734863)
Descriptors: MW 728.88, ALogP -0.96, HBA 10, HBD 11, PSA 299.26, QED 0.05
Compound (SMILES): NC(=O)[C@@H]1[C@H](Nc2nc(Nc3ccc(-c4cnco4)cc3)ncc2-c2cccc(F)c2)[C@H]2C=C[C@@H]1C2
InChIKey: KEAPLOABAMRRFQ-HJOCRKTISA-N
Target: Mitogen-activated protein kinase kinase kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: O43318
Assay: Inhibition of TAK1 (unknown origin) in presence of MBP as substrate by ADP-Glo assay
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 482.52, ALogP 4.77, HBA 7, HBD 3, PSA 118.96, QED 0.32
Compound (SMILES): Cc1cc(C)cc(CCNC(=O)Nc2ccc(Cl)cc2)c1
InChIKey: QHXCHKKIAAFBOH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric antagonist activity against human CB1 receptor expressed in HEK293 cells membrane measured after 60 mins by [35S]GTPgammaS binding assay
Measurement: IC50 = 6606.93 nM (pChEMBL 5.179999828338623)
Descriptors: MW 302.81, ALogP 4.32, HBA 1, HBD 2, PSA 41.13, QED 0.87