lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cncc(C(F)(F)F)n2)c1
InChIKey: ZAJSASZWIHHDLR-LLVKDONJSA-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 390.37, ALogP 3.22, HBA 6, HBD 1, PSA 85.59, QED 0.72
Compound (SMILES): CN(Cc1ccco1)C(=O)N1CCC(O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: RZKRLLKPYGLGOE-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 476.58, ALogP 3.75, HBA 6, HBD 1, PSA 91.81, QED 0.61
Compound (SMILES): C[C@H](CC(=O)N1CCC(O)(Cn2cc(-c3cnn(C)c3)c(-c3ccccc3)cc2=O)CC1)c1ccccc1
InChIKey: GXAYCXUMEQVMJL-HSZRJFAPSA-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 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 510.64, ALogP 4.46, HBA 6, HBD 1, PSA 80.36, QED 0.4
Compound (SMILES): CC1(CNCc2cc3ccc(CNC(=O)c4cc(=O)n5ccccc5n4)cc3[nH]2)CCC1
InChIKey: PNPQHPVODCQNRB-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 429.52, ALogP 3.39, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)[nH]n3)nc(N[C@H]3CCN(C(=O)c4ccc(Cl)c(F)c4)C3)n2)CC1
InChIKey: WJDSHQAWGDCTKV-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 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 528.04, ALogP 3.51, HBA 8, HBD 3, PSA 105.31, QED 0.43
Compound (SMILES): CCc1cc(NCCCN(C)C)c2ccc(CCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: KXBGZYJDNRWCPJ-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 494.65, ALogP 4.66, HBA 8, HBD 2, PSA 97.78, QED 0.27
Compound (SMILES): COc1cc(N(Cc2cccnc2)C(=O)NCc2ccc3[nH]cnc3c2)ccc1OCCCCc1ccnc(N)c1
InChIKey: GFZXXQOVOMGSSZ-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 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 551.65, ALogP 5.26, HBA 7, HBD 3, PSA 131.28, QED 0.18
Compound (SMILES): Cc1c(S(=O)(=O)N[C@H]2C[C@H](C)N(CCCc3noc4cc(F)ccc34)C2)sc2ccc(Cl)cc12
InChIKey: LAJYORAVGPKORL-KSSFIOAISA-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 = 6.918 nM (pChEMBL 8.15999984741211)
Descriptors: MW 522.07, ALogP 5.52, HBA 6, HBD 1, PSA 75.44, QED 0.35
Compound (SMILES): COc1nc(-c2ncccc2C)cc(-c2ccc(F)cc2)c1C#N
InChIKey: PYVOUZRKECXKGO-UHFFFAOYSA-N
Target: Sulfide:quinone oxidoreductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6N5
Assay: Inhibition of human SQOR
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 319.34, ALogP 4.14, HBA 4, HBD 0, PSA 58.8, QED 0.73
Compound (SMILES): O=C(NCc1cc2[nH]c(CNCC34CC(F)(C3)C4)cc2cn1)c1cc(=O)n2ccccc2n1
InChIKey: LZHQHSIMPCIXOP-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 446.49, ALogP 2.48, HBA 6, HBD 3, PSA 104.18, QED 0.4
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CSC[C@@H](C(N)=O)NC(=O)CNC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccc(C(F)(F)F)cc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: JEKRGGTXRPCTES-CUZNLEPHSA-N
Target: Coagulation factor XII (SINGLE PROTEIN), Homo sapiens
UniProt: P00748
Assay: Inhibition of human factor 12a using H-D-Pro-Phe-Arg-p-nitroanilide as chromogenic substrate assessed as liberation of p-nitroaniline measured every 5 mins for 60 min by multimode plate reader analysis
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1574.76
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(C(C)(O)CO)nc2N2CCC3(CC2)CC3)n1
InChIKey: FMGUSENLDQRBPK-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 = 89.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.65, ALogP 2.39, HBA 8, HBD 4, PSA 144.75, QED 0.44
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(OCC(=O)OC(C)(C)C)cc2)NC(=O)C(F)(F)c2cccc(Cl)c2)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: BCBJSDCIUZBXBO-ASVWTAOFSA-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 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 798.2, ALogP 6.02, HBA 8, HBD 3, PSA 149.13, QED 0.12
Compound (SMILES): CC1(CO)CCN1C(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: RFSLEKYEZFJSCZ-DAKYUXDSSA-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 428.45, ALogP 4.73, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): CN(CCCO)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIKey: LSEUJBVYGRJBEU-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 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 383.44, ALogP 2.68, HBA 6, HBD 2, PSA 83.14, QED 0.55
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CCC4(COC4)C3)ccn2)c1
InChIKey: NWKPGIFEFWKYFW-QGZVFWFLSA-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 = 3001 nM (pChEMBL 5.519999980926514)
Descriptors: MW 460.54, ALogP 2.67, HBA 7, HBD 1, PSA 102.24, QED 0.61
Compound (SMILES): CC(O)(CNC(=O)c1ncc(C(F)(F)F)cc1N)C(F)(F)F
InChIKey: POGTUVIIGKHISG-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 = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.22, ALogP 1.73, HBA 4, HBD 3, PSA 88.24, QED 0.74
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(OCCC(F)(F)F)n1
InChIKey: HEGPLOHPWMJWPX-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 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 557.6, ALogP 3.48, HBA 8, HBD 3, PSA 133.75, QED 0.4
Compound (SMILES): O=C(Nc1ccc(Br)cc1)Nc1ccc2c(c1O)S(=O)(=O)CCC2
InChIKey: IOXQOOHFINBYAD-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 411.28, ALogP 3.52, HBA 4, HBD 3, PSA 95.5, QED 0.66
Compound (SMILES): Cc1ccccc1NC(=O)c1sc(=S)n2c1[nH]c(=O)c1ccc(Cl)cc12
InChIKey: RYHPEFYDPMHEOZ-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 10990 nM (pChEMBL 4.960000038146973)
Descriptors: MW 401.9, ALogP 4.79, HBA 5, HBD 2, PSA 66.37, QED 0.47
Compound (SMILES): CCCC(CCC)C(=O)O[C@@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZMMTZQWVQFDIBG-MHZLTWQESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 150 mins by microbeta scintillation counting method
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 504.09, ALogP 7.04, HBA 4, HBD 1, PSA 49.77, QED 0.32
Compound (SMILES): CC(c1cccc(F)c1)n1ccc2cc(C(=O)NCc3ccc(CS(C)(=O)=O)cc3C(F)(F)F)ccc21
InChIKey: MTALJZKGMWQYHH-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 532.56, ALogP 5.88, HBA 4, HBD 1, PSA 68.17, QED 0.3
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2ccc(CNC(=O)OC(C)(C)C)cc2)NC(=O)[C@@H](c2ccc(Cl)cc2)C(C)C)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: JSOHDKCTJLUICO-HWFRFQLBSA-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 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 803.32, ALogP 6.97, HBA 7, HBD 4, PSA 151.93, QED 0.12
Compound (SMILES): Cc1ccc(C(C)C)cc1Oc1nccc(-c2c(-c3ccc(C(F)(F)F)cc3)ncn2[C@@H]2CCN(CCN(C)C)C2)n1
InChIKey: DVEBRKLPVWPNPS-AREMUKBSSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 D1 (unknown origin) by competitive fluorescence anisotropy assay
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 578.68, ALogP 7.06, HBA 7, HBD 0, PSA 59.31, QED 0.21
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(N2Cc3c(ccnc3C3CC3)C2=O)c1
InChIKey: LNORYTFXUMAIGU-CQSZACIVSA-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 373.46, ALogP 3.59, HBA 5, HBD 0, PSA 63.91, QED 0.69
Compound (SMILES): COc1cc(C2(C(=O)NCCCn3cncc3C)CC2)ccc1OCCCCc1ccnc(N)c1
InChIKey: MJIZWVBTQRLZJU-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 477.61, ALogP 3.82, HBA 7, HBD 2, PSA 104.29, QED 0.36
Compound (SMILES): COc1ccccc1C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NCC(=O)OCc1ccccc1
InChIKey: ZRCIXVITURBMMP-DQEYMECFSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Time dependent inhibition of Trypanosoma cruzi cruzain using Cbz-Phe-Arg-AMC as substrate assessed as inhibition constant for EI complex measured for 0.5 to 1 hr by fluorescence based analysis
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 474.56, ALogP 2.87, HBA 6, HBD 2, PSA 93.73, QED 0.29
Compound (SMILES): Cc1ccc(/C=C2\N=C(c3ccc(C)c(C)c3)OC2=O)o1
InChIKey: PDRXBZIPSQRGIL-DHDCSXOGSA-N
Target: Palmitoleoyl-protein carboxylesterase NOTUM (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P988
Assay: Inhibition of human Notum (81 to 451 Cys330Ser) using OPTS as substrate incubated for 40 mins by fluorescence based assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 281.31, ALogP 3.55, HBA 4, HBD 0, PSA 51.8, QED 0.62
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(NC(=O)c2cccc(CF)n2)c1
InChIKey: WYJADIWLTKOONE-LBPRGKRZSA-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 = 1001 nM (pChEMBL 6)
Descriptors: MW 371.44, ALogP 3.79, HBA 6, HBD 1, PSA 72.7, QED 0.67
Compound (SMILES): Cc1ccc(-c2nc(N)nc3c2n(C)c(=O)n3Cc2ccccc2)o1
InChIKey: MZZSBBJCFHCTKE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Antagonist activity at human A2aR expressed in HEK293 cells assessed as reduction in cAMP production incubated for 60 mins by ultra LANCE cAMP detection assay
Measurement: IC50 = 2835 nM (pChEMBL 5.550000190734863)
Descriptors: MW 335.37, ALogP 2.33, HBA 7, HBD 1, PSA 91.87, QED 0.62
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2cc(C(=O)N3CC(O)C(F)(F)C3)ccn2)c1
InChIKey: LVKCTHPVUBLCOU-MJTSIZKDSA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.48, ALogP 2.26, HBA 7, HBD 2, PSA 113.24, QED 0.57
Compound (SMILES): Cc1ccn(-c2ccncc2N2CCC(C(=O)N(C)C)CC2)n1
InChIKey: JIMZCKABYWKBGH-UHFFFAOYSA-N
Target: Cholesterol 24-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6A2
Assay: Inhibition of CH24H expressing human 293-F cells for 15 minutes using [14C] cholesterol as substrate and measured after 5 hrs by trypan blue staining based thin-layer chromatography
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 313.41, ALogP 1.88, HBA 5, HBD 0, PSA 54.26, QED 0.87
Compound (SMILES): O=C1c2ccccc2C(=O)c2cc(OC[C@H](O)Cn3cnc4ccccc43)ccc21
InChIKey: FYSHUOMEMCKYCI-OAHLLOKOSA-N
Target: Polymerase basic protein 2 (SINGLE PROTEIN), Influenza A virus (strain A/Puerto Rico/8/1934 H1N1)
UniProt: P03428
Assay: Binding affinity to CM5 immobilized N-terminal His/Sumo tagged Influenza A virus (A/WSN/1933(H1N1)) PB2 CBD (318 to 486 residues) expressed in Escherichia coli by surface plasmon resonance assay
Measurement: Kd = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 398.42, ALogP 3.25, HBA 6, HBD 1, PSA 81.42, QED 0.49
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4ccc5ncc(N6CCOCC6)nc5c4)n3)nc2)CC1
InChIKey: UNZMEFDCYCSOSI-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 611 nM (pChEMBL 6.210000038146973)
Descriptors: MW 557.63, ALogP 3.37, HBA 10, HBD 1, PSA 112.5, QED 0.38
Compound (SMILES): Cc1cccc(C(C)C)c1NC(=O)N1CCN(c2ccc(C#N)cn2)CC1
InChIKey: AANIGMYVJSNLGQ-UHFFFAOYSA-N
Target: Pantothenate kinase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H999
Assay: Inhibition of human recombinant N-terminal His6-fusion tagged PanK3 expressed in Escherichia coli BL21 (DE3) measured after 10 mins in presence of ATP and D-[14C]-pantothenate by scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 363.47, ALogP 3.74, HBA 4, HBD 1, PSA 72.26, QED 0.9
Compound (SMILES): NCC[C@@H]1OCCc2ccsc21
InChIKey: JXUCWBWBFKYBEM-QMMMGPOBSA-N
Target: Trace amine-associated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RJ0
Assay: Agonist activity at recombinant human TAAR1 expressed in CHO-K1 cells assessed as increase in intracellular cAMP incubated for 30 mins by HTRF analysis
Measurement: EC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 183.28, ALogP 1.71, HBA 3, HBD 1, PSA 35.25, QED 0.76
Compound (SMILES): Cc1ccc(NC2CNC2)cc1C(=O)N[C@H](C)c1cccc(-c2ccc(CN[C@H]3CC[C@@H](O)C3)s2)c1
InChIKey: IGVYCVBUHQMNRZ-RZTXVSJASA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 PLpro
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 504.7, ALogP 4.6, HBA 6, HBD 5, PSA 85.42, QED 0.29
Compound (SMILES): CC(C)N1CCN(C(=O)c2ccc(Nc3ncc(F)c(-c4cn(C(C)C)c5ncc(F)cc45)n3)nc2)CC1
InChIKey: UYSQOPXDZOJYOF-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.59, ALogP 4.66, HBA 8, HBD 1, PSA 92.07, QED 0.4
Compound (SMILES): COC(=O)c1cc(NC(=O)c2cnn3cccnc23)cc(C(=O)OC)c1
InChIKey: VYCMSOZMAHLHBL-UHFFFAOYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Agonist activity at STING in human THP1-Dual KO-STING cells assessed as NF-kappaB reporter activation incubated for 20 hrs by quanti-blue SEAP reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 354.32, ALogP 1.55, HBA 8, HBD 1, PSA 111.89, QED 0.71
Compound (SMILES): N#Cc1c(-c2ccccc2)nc(Nc2ccccc2)nc1-c1ccc(F)cc1
InChIKey: WOPRFPXSXWIZHW-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 = 36.3 nM (pChEMBL 7.440000057220459)
Descriptors: MW 366.4, ALogP 5.56, HBA 4, HBD 1, PSA 61.6, QED 0.51
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)C(C)(C)C)cc2N2CCC3(CC2)CC3)nc(N2CCC(F)(F)CC2)n1
InChIKey: UFVDBFFUHVUFAV-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 = 413 nM (pChEMBL 6.380000114440918)
Descriptors: MW 576.71, ALogP 5.19, HBA 7, HBD 2, PSA 107.53, QED 0.49
Compound (SMILES): COc1ccc([C@@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)c2cccnc2)cn1
InChIKey: XBBUJUUODZDTIM-NDEPHWFRSA-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 = 9.9 nM (pChEMBL 8)
Descriptors: MW 472.55, ALogP 5.79, HBA 7, HBD 1, PSA 77.75, QED 0.33
Compound (SMILES): Cc1nn(CC(F)(F)F)cc1Nc1ncc(C2CC2)c(NCCCNC(=O)C2CCC2)n1
InChIKey: MHPBLCYPFBBOND-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 17A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UEE5
Assay: Inhibition of recombinant human DRAK1 using KKLNRTLSFAEPG as substrate after 40 mins in presence of [gamma-33ATP] by scintillation counting based radiometry assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.5, ALogP 3.88, HBA 7, HBD 3, PSA 96.76, QED 0.47
Compound (SMILES): CC(C)Oc1cncc(-c2ccc(NC(=O)C(C)(C)c3ccnc(NS(C)(=O)=O)n3)c(F)c2)c1
InChIKey: UQZJQCLHFDKWRR-UHFFFAOYSA-N
Target: CTP synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P17812
Assay: Inhibition of C-terminal FLAG-His8-tagged full length human CTPS1 preincubated for 10 mins followed by substrate addition by ADP-Glo assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 487.56, ALogP 3.75, HBA 7, HBD 2, PSA 123.17, QED 0.5
Compound (SMILES): Cn1cnnc1CC(C)(C)c1cccc(N2Cc3c(cc(C4CC4)cc3C(F)(F)F)C2=O)c1
InChIKey: OIJHXROPLGBHAQ-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 454.5, ALogP 5.39, HBA 4, HBD 0, PSA 51.02, QED 0.52
Compound (SMILES): CC(=O)NCCNc1nc(OCc2cccc(C#N)c2)nc(OCc2cccc(-c3ccccc3)c2C)n1
InChIKey: BVXARKMNTJLPHA-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human recombinant PD-1/PDL-1 interaction measured by HTRF assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 508.58, ALogP 4.42, HBA 8, HBD 2, PSA 122.05, QED 0.29
Compound (SMILES): CCc1cccc(CC)c1N1CCn2cc(-c3nc(Nc4ccc(N5CCC(C(=O)N(C)CCN(C)C)CC5)cc4OC)nc4[nH]ccc34)cc2C1=O
InChIKey: JDEYTRKWFAKTAZ-UHFFFAOYSA-N
Target: Dual specificity protein kinase TTK (SINGLE PROTEIN), Homo sapiens
UniProt: P33981
Assay: Displacement of kinase tracer 236 from TTK (unknown origin) by LanthaScreen Eu kinase binding assay
Measurement: IC50 = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 717.92, ALogP 6.2, HBA 9, HBD 2, PSA 114.86, QED 0.16
Compound (SMILES): O=C(Nc1c(F)c(F)c(-c2cccnc2)c(F)c1F)c1c(O)nn2ccccc12
InChIKey: CWVSXLCVNGVGDR-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of human recombinant N-terminal GST-tagged DHODH expressed in Escherichia coli BL21(DE3) using dihydroorotate substrate preincubated for 5 mins followed by substrate addition by DCIP assay
Measurement: IC50 = 6.23 nM (pChEMBL 8.210000038146973)
Descriptors: MW 402.31, ALogP 3.91, HBA 5, HBD 2, PSA 79.52, QED 0.4
Compound (SMILES): O=C(O)Cn1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: XANWYMVQFRIZRC-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 438.87, ALogP 3.32, HBA 7, HBD 1, PSA 99.24, QED 0.47
Compound (SMILES): Cc1cc(NC(=O)c2ccc([S@](=N)(=O)C3CC3)cc2N2CCC3(CC2)CC3)nc(N2CCO[C@H](C)C2)n1
InChIKey: GNYCJYGGYXNVBI-ZQPBCWQSSA-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 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 524.69, ALogP 4.21, HBA 8, HBD 2, PSA 111.51, QED 0.58
Compound (SMILES): COc1cc(C(=O)Nc2cccc(C3(Cc4nncn4C)COC3)c2)nc(C2CC2)n1
InChIKey: LHWWGHTZTGEXSF-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 420.47, ALogP 2.25, HBA 8, HBD 1, PSA 104.05, QED 0.63
Compound (SMILES): CC(C)n1cc(-c2nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cn3)ncc2F)c2cccnc21
InChIKey: WDVAXIDTEPNGMT-UHFFFAOYSA-N
Target: CDK6/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK6/Cyclin D1 (unknown origin) using ULight-MBP peptide substrate in presence of ATP by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 532.62, ALogP 5.41, HBA 9, HBD 1, PSA 101.3, QED 0.36
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(OCCN(C)C)cc3)nc12
InChIKey: XNCCIRRTYYOWQM-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 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 394.52, ALogP 3.35, HBA 7, HBD 2, PSA 89.19, QED 0.51
Compound (SMILES): Cn1ccc(-c2cn(-c3cncc(COc4cc(F)c5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: YZZAXLICTPDTQM-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 521.56, ALogP 4.27, HBA 10, HBD 1, PSA 112.8, QED 0.35
Compound (SMILES): CCC(=O)N(CC(C)N1CCC(Cc2ccccc2)CC1)c1ccc(F)cc1
InChIKey: AKMGINAGUXDWSI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma-1 receptor in guinea pig brain membranes incubated for 90 mins by liquid scintillation counting method
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 382.52, ALogP 4.91, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1.Cl
InChIKey: XHLKAMFNZKKRFJ-PKLMIRHRSA-N
Target: CX3C chemokine receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P49238
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: CX3CR1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): COc1ccccc1CNC(=O)c1sc(=S)n2c1[nH]c(=O)c1cc(Cl)ccc12
InChIKey: CFUWVKZKRXBGQI-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of N-terminal his-tagged GCN4 leucine zipper fused human MALT1 (340-281 residues) expressed in Escherichia coli using Ac-LVSR-AMC as substrate by HTS assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.93, ALogP 4.16, HBA 6, HBD 2, PSA 75.6, QED 0.48
Compound (SMILES): C[C@H](C(=O)O)n1nc(Cn2cc3cc(OCC4CC4)c(Cl)cc3n2)c2ccccc2c1=O
InChIKey: PMFUQAVMFHEJFO-CYBMUJFWSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Antagonist activity at human S1P2 receptor expressed in CHO cells assessed as inhibition of calcium flux
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 452.9, ALogP 3.88, HBA 7, HBD 1, PSA 99.24, QED 0.46
Compound (SMILES): Cc1ccccc1Nc1c(N2CCN(C(=O)Nc3ccc(Cl)cc3)CC2)c(=O)c1=O
InChIKey: VJMVWTPRYQHDDV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99572
Assay: Antagonist activity at human P2X7R expressed in HEK293 cells assessed as reduction in YO-PRO-1 iodide dye uptake preincubated for 30 mins followed by YO-PRO-1 iodide addition and measured after 2 hrs by fluorescence plate reader analysis
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 424.89, ALogP 3.34, HBA 5, HBD 2, PSA 81.75, QED 0.63
Compound (SMILES): CC[C@@H]1CN2CC[C@@]3(O)C(=Nc4c(-c5ccccc5)ccc(OC)c43)[C@@H]2C[C@@H]1/C(=C\OC)C(=O)OC
InChIKey: UEMAHNXZHRGBCY-SJEWKUCVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in HEK293T cells assessed as inhibition of forskolin-stimulated cAMP accumulation incubated for 30 mins by Glo-sensor cAMP assay
Measurement: EC50 = 17510 nM (pChEMBL 4.760000228881836)
Descriptors: MW 490.6, ALogP 4.46, HBA 7, HBD 1, PSA 80.59, QED 0.37
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)cc(N2CCC(F)(F)CC2)c1
InChIKey: WTEODXRMBXQJHV-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 562.68, ALogP 4.6, HBA 6, HBD 3, PSA 101.98, QED 0.43
Compound (SMILES): COCCn1ccc(-c2cn(-c3cncc(COc4ccc5ccc(N6CCC6)nc5c4)c3)c3ncnc(N)c23)n1
InChIKey: GRAOSBRGCXMORB-UHFFFAOYSA-N
Target: N6-adenosine-methyltransferase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: Q86U44
Assay: Inhibition of METTL3-mediated m6A methylation in human MOLM-13 cells assessed as reduction in mRNA level measured after 24 hrs by LC-MS/MS analysis
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 547.62, ALogP 4.24, HBA 11, HBD 1, PSA 122.03, QED 0.28
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2n[nH]cc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: FLYIQGFHDGUIJS-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 = 17210 nM (pChEMBL 4.760000228881836)
Descriptors: MW 455.89, ALogP 3.08, HBA 10, HBD 4, PSA 146.01, QED 0.37
Compound (SMILES): CNC(=O)c1c(-c2ccc(O)cc2)oc2ccc(O)c(CN3CCC4(COC4)C3)c12
InChIKey: VXMQXQJRVCOGAY-UHFFFAOYSA-N
Target: Polyketide synthase Pks13 (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: I6X8D2
Assay: Inhibition of Mycobacterium tuberculosis Pks13-TE domain using 4-methylumbelliferyl heptanoate as a fluorogenic substrate measured for 110 mins at 10 mins interval
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 408.45, ALogP 3.09, HBA 6, HBD 3, PSA 95.17, QED 0.61
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2cc(-c3ccccc3)ncc2=O)C(C)(C)C1
InChIKey: ACGCKKFDHOSQAW-IHKRANBOSA-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 465.64, ALogP 4.51, HBA 5, HBD 1, PSA 75.43, QED 0.68
Compound (SMILES): COc1ccc(NC(=O)c2ccc(NC(C)(C)CO)nc2N2CCC3(CC2)CC3)cc1S(=O)(=O)NC(C)(C)C
InChIKey: RWJJWIXXKCOHJP-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 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 559.73, ALogP 3.98, HBA 8, HBD 4, PSA 132.89, QED 0.36
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NC(C)(C)CCO)nc2N2CCC3(CC2)CC3)nc(N2CCOCC2)c1
InChIKey: PEYYHLTXUMWMQH-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 = 142.3 nM (pChEMBL 6.849999904632568)
Descriptors: MW 508.67, ALogP 3.83, HBA 8, HBD 3, PSA 102.85, QED 0.49
Compound (SMILES): C=C1C[C@@]2(C[C@H](C)[C@H]3CC=C(C)C(=O)[C@@H]3O2)OC1=O
InChIKey: MRZTUNAGSUOOCU-AGNJHWRGSA-N
Target: DNA polymerase epsilon subunit 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NRF9
Assay: Binding affinity towards wild-type POLE3 overexpressed in human 293T cells measured after 1 hr by SDS-PAGE analysis
Measurement: Ki = 56900 nM (pChEMBL 4.25)
Descriptors: MW 262.3, ALogP 2.15, HBA 4, HBD 0, PSA 52.6, QED 0.5
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)C/C=C\C[C@@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2cc(C3CCCC3)c(OCc3ccccc3)c(C3CCCC3)c2)C(=O)O)NC(=O)[C@H](CO)NC1=O
InChIKey: MFVUAFDQPMHIKF-AOMSCDDSSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Displacement of [125I]-[Nle75,Tyr77][Pyr1]-Ape13 from YFP-tagged human APJ expressed in HEK293 cell membranes assessed as inhibition constant incubated for 1 hr by scintillation counting method
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1212.5
Compound (SMILES): CC1=C(C(=O)Nc2ccc(Cl)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccccc3o2)N1
InChIKey: XRGUKUGDNIFSLA-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 = 4850 nM (pChEMBL 5.309999942779541)
Descriptors: MW 493.35, ALogP 5.55, HBA 7, HBD 3, PSA 104.44, QED 0.34
Compound (SMILES): COc1cccc(-c2ncc(/C=C/C(=O)Nc3ccccc3N)s2)c1
InChIKey: GAVSXVWVXMCZJI-MDZDMXLPSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 expressed in baculovirus expression system using Ac-Leu-Gly-Lys (Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition and measured after 30 mins by fluorescence microtiter plate reader assay
Measurement: IC50 = 13520 nM (pChEMBL 4.869999885559082)
Descriptors: MW 351.43, ALogP 4.05, HBA 5, HBD 2, PSA 77.24, QED 0.54
Compound (SMILES): NCCCC[C@H](N)C(=O)Oc1cc([N+](=O)[O-])ccc1-c1cc(=O)[nH]c2c(-c3ccc(Cl)cc3)c(Cc3ccccc3)nn12
InChIKey: DLGPLQMUTBPOBK-DEOSSOPVSA-N
Target: ADP-ribosylation factor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P62330
Assay: Inhibition of ARF6 (unknown origin)
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 601.06, ALogP 4.87, HBA 9, HBD 3, PSA 171.64, QED 0.06
Compound (SMILES): CCN(CC)c1cnc2ccc(-c3nc(Nc4ccc(N5CCNCC5)cn4)ncc3F)cc2n1
InChIKey: SKOICOFQIQHEPE-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00534
Assay: Inhibition of CDK6 (unknown origin) by TR-FRET analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 473.56, ALogP 3.62, HBA 9, HBD 2, PSA 94.99, QED 0.42
Compound (SMILES): O=C(O)c1cc(-c2ccc([C@H]3C[C@H]4C[C@@H]3NC4=O)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIKey: DLVUYFQHZUHVGL-KWTBFXGESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibition of dopamine D5 receptor (unknown origin) assessed as binding constant
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 501.5, ALogP 6.88, HBA 2, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): CC(C)CN(CC(C)C)c1ccc(/C(=N/O)Nc2ccc(F)c(Br)c2)cc1NC(=O)NC1CCCCC1
InChIKey: NNWQGSGANNSKKR-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 576.55, ALogP 7.41, HBA 4, HBD 4, PSA 88.99, QED 0.11
Compound (SMILES): CNc1nc(-c2ccccc2)c(C#N)c(-c2ccc3c(c2)OCO3)n1
InChIKey: QBKFCZVJUQWPSK-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 = 6.11 nM (pChEMBL 8.210000038146973)
Descriptors: MW 330.35, ALogP 3.45, HBA 6, HBD 1, PSA 80.06, QED 0.79
Compound (SMILES): Cc1cc(N)c2ccc(OCc3cccc(-n4cc(Cl)c5c(N)ncnc54)c3)cc2n1
InChIKey: ITBKOYNPJXZTLL-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 430.9, ALogP 4.67, HBA 7, HBD 2, PSA 104.87, QED 0.43
Compound (SMILES): CC1(S(=O)(=O)Nc2ccc(C(=O)Nc3cccc(N4CC(F)(F)C4)n3)c(N3CCC4(CC3)CC4)c2)CC1
InChIKey: XORAXYFJRXCSRH-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 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 531.63, ALogP 4.46, HBA 6, HBD 2, PSA 94.64, QED 0.55
Compound (SMILES): O=C(CCl)N1CCC2(CC1)SCC(=O)N2Cc1ccco1
InChIKey: JVOXTZLPLJUOKX-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Displacement of 5-FITC-(Acp)-Bth-D-pThr-Pip-2-NaI-Q from N-terminal-GST-fused human Pin1 expressed in Escherichia coli BL21(DE3) incubated for 12 hrs by fluorescence polarization assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 328.82, ALogP 1.91, HBA 4, HBD 0, PSA 53.76, QED 0.8
Compound (SMILES): C[C@H](Cc1nncn1C)c1cccc(NC(=O)c2[nH]nc3c2CCCC3)c1
InChIKey: UZYUEQCKIBYFIO-CYBMUJFWSA-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 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 364.45, ALogP 3.02, HBA 5, HBD 2, PSA 88.49, QED 0.73
Compound (SMILES): NC(=O)Cc1ccc2nc(NC(=O)[C@H]3CC[C@@H](n4cnc5c(N)nc(Cl)nc54)CC3)sc2c1
InChIKey: RCZPJCMIDINAJB-TXEJJXNPSA-N
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibition of ChoKalpha (unknown origin) by HTS assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 484.97, ALogP 3.07, HBA 9, HBD 3, PSA 154.7, QED 0.37
Compound (SMILES): CN(C)C(=O)c1cn(CC2(O)CCN(C(=O)c3csc(C(F)(F)F)n3)CC23CCCC3)c(=O)cc1-c1ccccc1
InChIKey: PNTHSMRRRZSJCD-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 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 588.65, ALogP 4.53, HBA 7, HBD 1, PSA 95.74, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@@H]1C/C=C\C[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DSEYCJJNDKUXDB-IBQGDXEASA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at human APJ expressed in HEK293 cell membrane assessed as dissociation of G alphai1 from the G beta gamma subunit by BRET-based G protein dissociation assay
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 1180.42
Compound (SMILES): c1cc(-c2cn(Cc3ccc4cc(CNC5CCCC5)[nH]c4c3)nn2)c2cn[nH]c2c1
InChIKey: SQPJDGMTGDTPCF-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 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 411.51, ALogP 4.38, HBA 5, HBD 3, PSA 87.21, QED 0.39
Compound (SMILES): COc1cc(/C=C/COCc2ccccc2)cc(OC)c1O
InChIKey: GCMVGIXODJNJMY-RMKNXTFCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in thapsigargin stimulated human PMNL cells assessed as reduction in 5-LO product level preincubated for 5 mins followed by thapsigargin addition and measured after 15 mins by RP-HPLC analysis
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 300.35, ALogP 3.64, HBA 4, HBD 1, PSA 47.92, QED 0.79
Compound (SMILES): NCCCCN(C[C@@H]1Cc2cccnc2CN1)[C@H]1CCCc2cccnc21
InChIKey: SASWWPISKHTFAO-FPOVZHCZSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of recombinant human CYP2D6 using AMMC as substrate preincubated for 30 mins followed by substrate addition measured after 45 mins by fluorescence based assay
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 365.53, ALogP 2.61, HBA 5, HBD 2, PSA 67.07, QED 0.74
Compound (SMILES): COc1cc(/C=C/C(=O)NCC(=O)N[C@H](C(=O)N[C@H](CCC(=O)OC2CCCC2)C(=O)OC2CCCC2)C(C)C)ccc1O
InChIKey: VWOXYAUKDWVZSQ-TXUKNXKUSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Agonist activity at NOD2 in HEK-Blue hNOD2 cells assessed as increase in NFkappaB transactivation-mediated SEAP activity measured after 18 hrs by spectrophotometric method
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 615.72, ALogP 2.91, HBA 9, HBD 4, PSA 169.36, QED 0.17
Compound (SMILES): C[C@H](CC(F)(F)F)C(=O)N1CCC(O)(Cn2ccc3nc(N4CCN(C)CC4)ncc3c2=O)C2(CCCC2)C1
InChIKey: NLUJTXOJNDBHMX-ICCFGIFFSA-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 550.63, ALogP 2.66, HBA 8, HBD 1, PSA 94.8, QED 0.61
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc3ccn(CC4CCCCC4)c3n2)cn1)NO
InChIKey: NZWBSSZJHGJHEB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 (unknown origin) preincubated for 60 mins followed by reagent A addition and measured after 60 mins in presence of ATP by using microplate reader method
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 439.56, ALogP 4.41, HBA 8, HBD 3, PSA 109.89, QED 0.23
Compound (SMILES): C=CC(=O)N1CC(S(=O)(=O)c2ccc(N3CC(CN4CCC([C@@](CN5CCC5)(c5cccc(F)c5)[C@H]5CCC[C@@H]5NC(=O)OC)CC4)(OC)C3)cc2)C1
InChIKey: MSVDVSSBJLJMCV-VXMGAWDISA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Binding affinity to menin (unknown origin) incubated for 1 hr by fluorescence polarization-based competitive binding assay
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 751.97, ALogP 4.08, HBA 9, HBD 1, PSA 111.73, QED 0.3
Compound (SMILES): CCCCNc1nc(N)nc2ccc(Cc3ccc(CNCC(F)(F)F)cc3)nc12
InChIKey: TVJGSXNCZQXVDB-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 = 1360 nM (pChEMBL 5.869999885559082)
Descriptors: MW 418.47, ALogP 4.06, HBA 6, HBD 3, PSA 88.75, QED 0.45
Compound (SMILES): Cc1c(-c2ccccc2)cccc1-c1nnc(Nc2cccc(CNCCCO)c2)o1
InChIKey: ZWHGATMZRSMRGE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PD-L1 (unknown origin) interaction pre-incubated for 15 mins and measured after 90 mins by TR-FRET assay
Measurement: IC50 = 55900 nM (pChEMBL 4.25)
Descriptors: MW 414.51, ALogP 4.93, HBA 6, HBD 3, PSA 83.21, QED 0.34
Compound (SMILES): O=C(NCCN1CCCC(F)(F)C1)c1cccn2c(=O)c3cc4ccccc4cc3nc12
InChIKey: VXRPFOWSRRJJHI-UHFFFAOYSA-N
Target: DNA-directed RNA polymerase I subunit RPA1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95602
Assay: Inhibition of RNA polymerase 1 in human A-375 assessed as RPA194 degradation measured after 4 hrs by Hoechst 33342 staining based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 436.46, ALogP 3.46, HBA 5, HBD 1, PSA 66.71, QED 0.5
Compound (SMILES): Fc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc2c1
InChIKey: NJLQUNLPDMIGEG-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Inverse agonist activity at human GPR6 expressed in CHO-K1 cells assessed as modulation of cAMP level incubated for 20 hrs by TR-FRET assay
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 446.36, ALogP 4.97, HBA 5, HBD 1, PSA 44.29, QED 0.6
Compound (SMILES): Cc1c(CN2CCN(C(=O)C3CCCC3)CC2)cccc1Nc1nc2c(s1)C(O)CCC2
InChIKey: VWXJEKSAMYBSSB-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human GAL4-fused RORgammat LBD transfected in HEK293T cell measured after 24 hrs by by dual-glo luciferase assay
Measurement: IC50 = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 454.64, ALogP 4.4, HBA 6, HBD 2, PSA 68.7, QED 0.7