lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc(N2CCC[C@H]2CO)c2c(n1)[nH]c1c(C3CC3)cccc12
InChIKey: KSJZZGFTBGBHFN-ZDUSSCGKSA-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 = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 322.41, ALogP 3.26, HBA 4, HBD 2, PSA 65.04, QED 0.78
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N3CC[C@@H]4C[C@@H]43)nc2N2CCC3(CC2)CC3)c1
InChIKey: CEFSRXWDTHVYEB-XXBNENTESA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 523.7, ALogP 4.39, HBA 6, HBD 2, PSA 94.64, QED 0.58
Compound (SMILES): Cc1cnc(Nc2ccnn2C)nc1-c1cn2c(c1F)CN([C@H](CO)c1cccc(Cl)c1)C2=O
InChIKey: SCDBGVMBLOZVQW-GOSISDBHSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) measured after 2 hr by ADP-glo assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 481.92, ALogP 4.04, HBA 8, HBD 2, PSA 101.1, QED 0.43
Compound (SMILES): CC(C)(C)NS(=O)(=O)c1cccc(NC(=O)c2ccc(N[C@H]3CC[C@H](O)C3)nc2N2CCC3(CC2)CC3)c1
InChIKey: NMESZNPASUXQFN-SFTDATJTSA-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 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 541.72, ALogP 4.12, HBA 7, HBD 4, PSA 123.66, QED 0.42
Compound (SMILES): CCN1CCN(c2cc(Nc3cc(C)n[nH]3)nc(Nc3ccc(CC(=O)NCc4cccc(F)c4)cc3)n2)CC1
InChIKey: GOUCBHDPFPFCLN-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 = 12.41 nM (pChEMBL 7.909999847412109)
Descriptors: MW 543.65, ALogP 4.14, HBA 8, HBD 4, PSA 114.1, QED 0.24
Compound (SMILES): O=C(NC(c1ccccc1)c1ccc(CC(F)(F)F)cc1)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: MWEZFDXXWNXSEZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of HSD17B2 (unknown origin) using estradiol as substrate incubated for 45 mins and measured after 1 hr by NADH Glo luminescence assay
Measurement: IC50 = 15600 nM (pChEMBL 4.809999942779541)
Descriptors: MW 454.37, ALogP 5.02, HBA 2, HBD 2, PSA 61.96, QED 0.53
Compound (SMILES): CCC[C@@H]1Oc2ccc(C)cc2[C@@H]1NC(=O)c1ccc(C(F)(F)F)[nH]c1=O
InChIKey: SUILKLZAYOANHV-HOCLYGCPSA-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 380.37, ALogP 3.73, HBA 3, HBD 2, PSA 71.19, QED 0.85
Compound (SMILES): Cn1c(NCCNc2c3c(nc4ccccc24)CCCC3)nc(-c2ccncn2)cc1=O
InChIKey: WHMFCAQKMMSGAG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Mus musculus
UniProt: P21836
Assay: Inhibition of mouse AChE using acetylthiocholine iodide as substrate incubated for 20 mins by Ellman's method
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 427.51, ALogP 3.19, HBA 8, HBD 2, PSA 97.62, QED 0.46
Compound (SMILES): Cc1ccccc1-n1[se]c2ccccc2c1=O
InChIKey: GOISFZYZVKOVRI-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of recombinant SARS CoV-2 main protease by FRET assay
Measurement: IC50 = 7430 nM (pChEMBL 5.130000114440918)
Descriptors: MW 288.21
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccccc5OC(F)F)CC4)ccc3C2=O)C(=O)N1
InChIKey: VLQAKBLKJLIIMV-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 483.52, ALogP 3.43, HBA 5, HBD 1, PSA 78.95, QED 0.64
Compound (SMILES): CC1=C(C(=O)Nc2cc(C(=O)O)ccn2)C(c2ccccc2Cl)N=C(Nc2nc3cccc(N)c3o2)N1
InChIKey: CVGFFJMDHJFVIT-UHFFFAOYSA-N
Target: Galactokinase (SINGLE PROTEIN), Homo sapiens
UniProt: P51570
Assay: Inhibition of recombinant human GALK1 using galactose as substrate incubated for 1 hrs in the presence of ATP by Kinase-Glo reagent based luminescence assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 517.93, ALogP 4.18, HBA 9, HBD 5, PSA 167.76, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)Sc1cc(C)ccc1C2NC(=O)c1cc(-c2ccncc2)c(C(F)(F)F)[nH]c1=O
InChIKey: KXODSZMGMWYKFT-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 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 507.54, ALogP 6.06, HBA 4, HBD 2, PSA 74.85, QED 0.35
Compound (SMILES): OCc1ccn(-c2ccc(Nc3cc4nc(CC5CCNCC5)ccc4cn3)c(F)c2)n1
InChIKey: ULNGKSGQVVQHJF-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 432.5, ALogP 3.73, HBA 7, HBD 3, PSA 87.89, QED 0.43
Compound (SMILES): Nc1nc(-c2cccc(-n3ccc4cc(C5CC5)cc(F)c4c3=O)c2CO)c2cc(-c3ccncc3)[nH]c2n1
InChIKey: MCQWGHQRRKFOSK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human BTK-A using phosphorylated substrate in presence of ATP by microplate reader assay
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 518.55, ALogP 5.08, HBA 7, HBD 3, PSA 122.71, QED 0.29
Compound (SMILES): Cc1ccnn1CCOc1cc(N2CCCCC2)ncn1
InChIKey: KTPNKVKVBOZASU-UHFFFAOYSA-N
Target: Very long chain fatty acid elongase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BW60
Assay: Inhibition of ELOVL1 in HEK293 cells assessed as reduction of C26:0 lipo phosphatidyl choline synthesis
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 287.37, ALogP 2.05, HBA 6, HBD 0, PSA 56.07, QED 0.84
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](CCCCN)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
InChIKey: LICCWOCOLMEXQP-HKMYQXKPSA-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 = 0.8318 nM (pChEMBL 9.079999923706055)
Descriptors: MW 1826.19
Compound (SMILES): C[C@H](Sc1nncn1C)c1cccc(N2Cc3c(cccc3C(F)(F)F)C2=O)c1
InChIKey: QMGVZGLYUYXZAW-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 = 100 nM (pChEMBL 7)
Descriptors: MW 418.44, ALogP 4.85, HBA 5, HBD 0, PSA 51.02, QED 0.57
Compound (SMILES): CS(=O)(=O)[C@H]1CCCN(C(=O)c2cnc(NC3(c4cncnc4)CC3)nc2)C1
InChIKey: PLDVVTCRXXIJNN-HNNXBMFYSA-N
Target: Pantetheinase (SINGLE PROTEIN), Homo sapiens
UniProt: O95497
Assay: Inhibition of recombinant N-terminal FLAG/His6-tagged human vanin-1 expressed in CHO cells using Pantetheine-7-amino-4-trifluoromethykournarin as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 402.48, ALogP 1.02, HBA 8, HBD 1, PSA 118.04, QED 0.79
Compound (SMILES): N#Cc1c(NC(=O)c2n[nH]c(-n3cnnc3)n2)sc2c1CCCC2
InChIKey: KXUXBBQQIKZNON-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS incubated for 1 hr followed by Cy5-labeled cGAMP addition and measured after 1 hr by fluorescence polarization assay
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 340.37, ALogP 1.45, HBA 8, HBD 2, PSA 125.17, QED 0.74
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5ccc(OCc6ccccn6)cc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: CLOWVMVWZJLOQL-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 524.62, ALogP 3.8, HBA 6, HBD 1, PSA 91.84, QED 0.47
Compound (SMILES): Cn1ccc(-c2cn([C@@H]3O[C@H](COc4ccc5ccc(NC6CCC6)nc5c4)[C@@H](O)[C@@H]3F)c3ncnc(N)c23)n1
InChIKey: ZJUJBZOCFMIOOJ-UWQCJCJPSA-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 544.59, ALogP 3.6, HBA 11, HBD 3, PSA 138.16, QED 0.28
Compound (SMILES): C[C@@H](O)CNC(=O)NC[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: TUEIZTPLGXZDCL-UMVBOHGHSA-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 431.46, ALogP 4.43, HBA 2, HBD 4, PSA 77.15, QED 0.47
Compound (SMILES): O=C1CN(Cc2ccc(OCCCN3CCCCC3)cc2)CCN1Cc1ccccc1
InChIKey: SCSILUQKBLXUIE-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from recombinant human histamine H3 receptor expressed in HEK293 cells incubated for 90 mins by competition binding assay
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 421.59, ALogP 3.79, HBA 4, HBD 0, PSA 36.02, QED 0.58
Compound (SMILES): C[C@H](N)C(=O)NN1CC#CCN(CC2CC2)CCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: DRVCNQDOGGUJMB-NZKBGZLGSA-N
Target: Platelet glycoprotein 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q07969
Assay: Displacement of [125I]-Tyr-Bpa-Ala-hexarelin from rat CD36 receptor in heart tissue membrane incubated for 60 mins by competitive receptor binding assay
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 969.16, ALogP 1.78, HBA 9, HBD 10, PSA 281.77, QED 0.09
Compound (SMILES): CNc1ccc2ccc(CC[C@H]3C[C@@H](n4cc(C5CCCC5)c5c(N)ncnc54)[C@H](O)[C@@H]3O)cc2n1
InChIKey: YEIAAXUQNYQPKB-VCSRXXJTSA-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 486.62, ALogP 4.18, HBA 8, HBD 4, PSA 122.11, QED 0.32
Compound (SMILES): Cc1nn(CC2(O)COC2)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
InChIKey: LSJPGDQCAAANFG-GFCCVEGCSA-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 437.51, ALogP 1.42, HBA 11, HBD 3, PSA 143.07, QED 0.54
Compound (SMILES): C#CCOc1cccc(Nc2ncnc3ccc(NC(=O)CCl)cc23)c1
InChIKey: GUSWAPQBWHGWLI-UHFFFAOYSA-N
Target: GMP synthase [glutamine-hydrolyzing] (SINGLE PROTEIN), Homo sapiens
UniProt: P49915
Assay: Inhibition of recombinant human GMPS
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 366.81, ALogP 3.56, HBA 5, HBD 2, PSA 76.14, QED 0.51
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCN(C)CC1
InChIKey: FOLVFBKDTJYHGZ-GFCCVEGCSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 373.46, ALogP 0.81, HBA 7, HBD 2, PSA 99.15, QED 0.82
Compound (SMILES): CC1(C)Oc2c(ncnc2Nc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccccc3)cc2)NC1=O
InChIKey: XDWPKPYJLQHIGW-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of wild type TrkA (unknown origin) using poly(Glu: Tyr) as substrate preincubated for 15 mins followed by substrate addition and further incubated for 30 mins in presence of [gamma-33P]ATP by scintillation counting method
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 526.6, ALogP 5.46, HBA 8, HBD 4, PSA 135.09, QED 0.27
Compound (SMILES): CCNCCc1ccc(Cl)c(-c2ccccc2OC)c1.Cl
InChIKey: SXOXLJQRLIFVCQ-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 289.81, ALogP 4.17, HBA 2, HBD 1, PSA 21.26, QED 0.81
Compound (SMILES): Cn1ncc(C(=O)NCc2ccc(C(=O)N[C@@H](CCC3CCCCC3)C(=O)NC3CCCN(S(C)(=O)=O)C3)cc2)c1N
InChIKey: MPUYKAMJRIAPDD-YNMFNDETSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of DDR1 (unknown origin) expressed in HEK293T cells using NanoBRET NanoGlo substrate incubated for 2 hrs by NanoBRET assay
Measurement: IC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 601.77, ALogP 1.93, HBA 8, HBD 4, PSA 168.52, QED 0.31
Compound (SMILES): C=CC(=O)Nc1cc(Nc2nccc(Nc3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CCN(C)C(=O)/C=C/C
InChIKey: XMZNIYGFXXPROV-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR del19 (unknown origin) using flurogenic substrate in presence of ATP by HTRF assay
Measurement: IC50 = 902.4 nM (pChEMBL 6.039999961853027)
Descriptors: MW 568.68, ALogP 5.06, HBA 9, HBD 3, PSA 116.65, QED 0.2
Compound (SMILES): COCCNc1nc(N)nc2ccc(Cc3ccccc3)nc12
InChIKey: XEBLGYUIOHRJAL-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 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.37, ALogP 2.26, HBA 6, HBD 2, PSA 85.95, QED 0.68
Compound (SMILES): O=C(N[C@H]1C[C@H](c2nnc(-c3ccc(OC4CC4)cn3)n2-c2ccccc2F)C1)c1ccccn1
InChIKey: SCXCVEFJMAVZQZ-QAQDUYKDSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of recombinant human TNKS2 (873 to 1162 residues) incubated for 20 hrs in presence of NAD
Measurement: IC50 = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 470.51, ALogP 4.08, HBA 7, HBD 1, PSA 94.82, QED 0.44
Compound (SMILES): CC[C@H]1[C@H](/C=C/c2ccc(-c3ccccc3C#N)cn2)[C@@H]2[C@@H](C)OC(=O)[C@]2(O)CC1(F)F
InChIKey: CMYAZTMBKLCUCV-SBHUKJBYSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR-1 expressed in HEK293 cells assessed as reduction in TRAP induced calcium signal at 3 uM by FLIPR analysis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.47, ALogP 4.61, HBA 5, HBD 1, PSA 83.21, QED 0.71
Compound (SMILES): CN1CCN(c2cc(F)c(-c3ccc(C(=O)N(C)C)cc3)cc2Nc2ncnc(Cl)c2N)CC1
InChIKey: LXONEMNSYOAQJT-UHFFFAOYSA-N
Target: WD repeat-containing protein 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P61964
Assay: Binding affinity to WDR5 (unknown origin) fluorescence polarization assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 483.98, ALogP 3.72, HBA 7, HBD 2, PSA 90.62, QED 0.53
Compound (SMILES): CC1=C(C(=O)NCc2cn(C)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: BTDQUTKSLPHSTG-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 = 8630 nM (pChEMBL 5.059999942779541)
Descriptors: MW 493.93, ALogP 4.06, HBA 8, HBD 3, PSA 109.37, QED 0.39
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5cnc(N6CCCC6)nc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: SKORMNJHPLOCQN-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.59, ALogP 2.22, HBA 7, HBD 1, PSA 98.74, QED 0.64
Compound (SMILES): Cn1nccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCOC[C@H]3c3ccccc3)CC23CCCC3)cn1
InChIKey: RIUDEAGCNCKPFC-ABYGYWHVSA-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 532.65, ALogP 2.83, HBA 8, HBD 1, PSA 105.72, QED 0.55
Compound (SMILES): Cc1cc(NC(=O)c2ccc(NS(=O)(=O)CCO)cc2N2CCC3(CC2)CC3)nc(N2CC[C@@](C)(F)C2)n1
InChIKey: YTKOYESBXHMJKY-RUZDIDTESA-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 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 546.67, ALogP 3.09, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(NCCCCNC(=O)N[C@H]4CC[C@@H](Nc5ncnc6[nH]cc(C(=O)c7ccc(Oc8ccccc8)cc7Cl)c56)CC4)c3C2=O)C(=O)N1
InChIKey: WTJIDAVQUKNWMS-YAUGJHQHSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of full length N-terminal GST fusion tagged human BTK expressed in baculovirus expression system using FAM-P2 peptide solution as substrate incubated for 10 mins in presence of ATP by microplate reader assay
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 832.32, ALogP 5.95, HBA 11, HBD 6, PSA 216.61, QED 0.04
Compound (SMILES): O=C(N[C@@H](CO)C(F)F)[C@H]1C[C@@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: KDCPNFIBOSFYHT-JKDFXYPNSA-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 438.4, ALogP 4.49, HBA 2, HBD 3, PSA 65.12, QED 0.5
Compound (SMILES): COc1cc(C[C@H]2CN(C(C)=O)[C@@H](Cc3ccccc3)CN2C(=O)c2ccccc2)cc2c1OCO2
InChIKey: FAJQATXXQQHVIW-DQEYMECFSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein overexpressed in human SW620/AD300 cells assessed as reversal of doxorubicin resistance by measuring doxorubicin IC50 at 2.5 uM after 48 hrs by MTT assay
Measurement: IC50 = 4360 nM (pChEMBL 5.360000133514404)
Descriptors: MW 486.57, ALogP 3.95, HBA 5, HBD 0, PSA 68.31, QED 0.53
Compound (SMILES): O=C(NCC1CC(F)(F)C1)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1
InChIKey: HMHZFWRVRXAPRY-RUZDIDTESA-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 486.56, ALogP 3.66, HBA 5, HBD 2, PSA 87.46, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)Cn2c(-c3nonc3N)nc3ccccc32)cc1
InChIKey: JHBWIGBOHHTWQK-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by DTNB-reagent based Ellman's method
Measurement: IC50 = 10290 nM (pChEMBL 4.989999771118164)
Descriptors: MW 348.37, ALogP 2.62, HBA 7, HBD 2, PSA 111.86, QED 0.59
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccc(OCCCN3CCCC3)cc1C2
InChIKey: CQKVWEYZUVUWJT-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 828 nM (pChEMBL 6.079999923706055)
Descriptors: MW 386.5, ALogP 4.16, HBA 5, HBD 1, PSA 64.27, QED 0.5
Compound (SMILES): CC(=O)N1CCC[C@H](NC(=O)O)[C@@H]1CO[C@H]1CC[C@@H](C(C)C)CC1
InChIKey: TYDOPBUNPNYVPH-YVSFHVDLSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human OX2R expressed in CHO-K1 cells by FLIPR calcium flux assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 340.46, ALogP 2.86, HBA 3, HBD 2, PSA 78.87, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1)C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C
InChIKey: NBCKPYRHSODOTQ-FECDPLHUSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of human LSD1 using K4me2 peptide as substrate measured after 10 mins by peroxidase-coupled reaction assay
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 1186.44
Compound (SMILES): Cc1cc(F)c(NC(=O)NCCC(C)(C)C)cc1NC(=O)c1cccc2c(N)ncnc12
InChIKey: GPXRGFFOQDIYEY-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of CRAF Y340D/Y341D mutant (unknown origin) using inactive MAP2K1 as substrate preincubated for 30 mins measured after 90 mins by DELFIA assay
Measurement: Ki < 0.05 nM (pChEMBL 10.300999641418457)
Descriptors: MW 438.51, ALogP 4.47, HBA 5, HBD 4, PSA 122.03, QED 0.47
Compound (SMILES): O=C(CCc1c(-c2ccc(F)cc2)[nH]c2c(C(F)(F)F)cccc12)N[C@@H]1C(=O)NC[C@H]1O
InChIKey: OSORDUZRPHZQJF-UZLBHIALSA-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 449.4, ALogP 2.9, HBA 3, HBD 4, PSA 94.22, QED 0.45
Compound (SMILES): CN1CCC([C@@](C)(O)c2ccc3cnc(Nc4cc(C(F)(F)F)ccc4F)cc3n2)CC1
InChIKey: ODVRGHMGKSLOGS-JOCHJYFZSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of full length N-terminal GST fused human CDK5(1 to 292 residues)/ p25 (99 to 307 residues) expressed in baculovirus expression system using FL peptide as substrate preincubated for 30 mins followed by substrate addition further incubated for 60 mins by EZ reader method
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 448.46, ALogP 5.08, HBA 5, HBD 2, PSA 61.28, QED 0.55
Compound (SMILES): c1cc2cc(-c3cn(Cc4ccc5cc(CNCC6CCC6)[nH]c5c4)cn3)cnc2[nH]1
InChIKey: GFBCWXNTVPEUKT-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 410.52, ALogP 4.85, HBA 4, HBD 3, PSA 74.32, QED 0.36
Compound (SMILES): CCCn1c(=O)c2[nH]c(C34CCC(C(=O)NCCCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)(CC3)CC4)nc2n(CCC)c1=O
InChIKey: CFBHNJOMMUKCEI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human A1 adenosine receptor expressed in Flp-In-CHO cells by radioligand competitive binding assay
Measurement: Ki = 12.88 nM (pChEMBL 7.889999866485596)
Descriptors: MW 686.86, ALogP 2.34, HBA 10, HBD 5, PSA 198.31, QED 0.17
Compound (SMILES): C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(N3CC(C(N)=O)C3)cc2F)N1CC(C)(C)F
InChIKey: XZUFSGWLOOWSSJ-JBEBIEQOSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of Fluormone ES2 from full length human ERalpha incubated for 60 min by fluorescent polarization assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 470.54, ALogP 4.45, HBA 3, HBD 2, PSA 65.36, QED 0.58
Compound (SMILES): CC1=C(C(=O)Nc2nncs2)C(c2ccncc2Br)N=C(Nc2nc3ccccc3o2)N1
InChIKey: GDUFURUQOWARHL-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 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 511.37, ALogP 3.86, HBA 10, HBD 3, PSA 130.22, QED 0.38
Compound (SMILES): CNc1ccc2ccc(OCc3cncc(-n4cc([C@@H]5CCCO5)c5c(N)ncnc54)c3)cc2n1
InChIKey: ADJINURAZZCEQD-QFIPXVFZSA-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 467.53, ALogP 4.42, HBA 9, HBD 2, PSA 113, QED 0.38
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2c1)NC(Cn1cncn1)C(=O)c1ccccc1
InChIKey: LXBBOGPPOSZAOZ-ACCUITESSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Candida albicans (strain SC5314 / ATCC MYA-2876) (Yeast)
UniProt: P10613
Assay: Inhibition of CYP51 in Candida albicans ATCC SC5314 measured after 30 mins by HPLC analysis
Measurement: IC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 396.45, ALogP 3.51, HBA 5, HBD 1, PSA 76.88, QED 0.38
Compound (SMILES): CS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)CCC(=O)OCCN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1
InChIKey: OVNXJZUYPUTQOA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of exogenous EGFR (unknown origin)
Measurement: IC50 = 10.52 nM (pChEMBL 7.980000019073486)
Descriptors: MW 1067.11
Compound (SMILES): CC(CO)NC(=O)[C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1
InChIKey: LDEIJBKHWZFPNZ-RCWADLFESA-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 402.42, ALogP 4.24, HBA 2, HBD 3, PSA 65.12, QED 0.6
Compound (SMILES): C[C@@H]1CN(c2nc(NC(=O)c3ccc(NC(C)(C)CO)nc3N3CCC4(CC3)CC4)ccc2F)CCO1
InChIKey: VGPKQMPVPAGQLD-GOSISDBHSA-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 = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 512.63, ALogP 3.66, HBA 8, HBD 3, PSA 102.85, QED 0.52
Compound (SMILES): C#CCN1CCN(c2ccc(Nc3ncc4c(C)cc(=O)n(-c5cccc(NC(=O)C=C)c5)c4n3)c(OC)c2)CC1
InChIKey: WNKWRNSHNFLXFT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M mutant (unknown origin) using Poly (Glu, Tyr)4:1 as substrate by spectrophotometry
Measurement: IC50 = 8.04 nM (pChEMBL 8.100000381469727)
Descriptors: MW 549.64, ALogP 3.72, HBA 9, HBD 2, PSA 104.62, QED 0.25
Compound (SMILES): CC(C)c1cc(N)c2ccc(OCc3cncc(-n4ccc5c(N)ncnc54)c3)cc2n1
InChIKey: ZZUBBBUHVLEJDI-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 425.5, ALogP 4.23, HBA 8, HBD 2, PSA 117.76, QED 0.43
Compound (SMILES): C[C@@H](Nc1nc2c(cnn2C2CCCC2)c(=O)[nH]1)C(=O)N1CCN(C2CC2)CC1
InChIKey: OXMVODFNXDHOSL-CYBMUJFWSA-N
Target: High affinity cGMP-specific 3',5'-cyclic phosphodiesterase 9A (SINGLE PROTEIN), Homo sapiens
UniProt: O76083
Assay: Inhibition of PDE9A2 (181 to 506 residues) (unknown origin) using [3H]-cGMP substrate measured for 15 mins by liquid scintillation counting method
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 399.5, ALogP 1.34, HBA 7, HBD 2, PSA 99.15, QED 0.79
Compound (SMILES): CNC[C@]1(C)OCCc2ccsc21
InChIKey: KJOMHRUJAVDLSX-JTQLQIEISA-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 = 45700 nM (pChEMBL 4.340000152587891)
Descriptors: MW 197.3, ALogP 1.76, HBA 3, HBD 1, PSA 21.26, QED 0.78
Compound (SMILES): O=C([C@H]1C[C@H](c2c(-c3ccc(F)cc3)[nH]c3c(F)cc(F)cc32)C1)N1C[C@@H]2[C@@H](CO)[C@@H]2C1
InChIKey: IKFRUUPCMNKYAY-RFGQCSSQSA-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 440.47, ALogP 4.44, HBA 2, HBD 2, PSA 56.33, QED 0.63
Compound (SMILES): Cc1ccc(NC(=O)c2ccnc(C(F)(F)F)c2)cc1-c1ccc2c(c1)OC1(CCOCC1)CNC2
InChIKey: GXEPTJRUPJBHAM-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human recombinant cRAF measured after 60 mins by TR-FRET assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 497.52, ALogP 5.36, HBA 5, HBD 2, PSA 72.48, QED 0.51
Compound (SMILES): COc1ccc(-c2csc(-c3ccc(NC(=O)C4CCN(S(=O)(=O)c5ccccc5Cl)CC4)cc3)n2)cc1
InChIKey: SQVCCZPGTXLTKM-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat sEH using CMNPC as substrate by microplate reader analysis
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 568.12, ALogP 6.18, HBA 6, HBD 1, PSA 88.6, QED 0.29
Compound (SMILES): CC(C)(CO)Nc1cccc(NC(=O)c2ccc(NS(=O)(=O)C3(C)CC3)cc2N2CCC3(CC2)CC3)c1F
InChIKey: LABGFQRMEPJIET-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 = 298 nM (pChEMBL 6.53000020980835)
Descriptors: MW 544.69, ALogP 4.94, HBA 6, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): O=C(c1cnc(NCc2cncnc2)nc1)N1CCC2(CCOCC2)C1
InChIKey: VLUQXQHQMGCAIZ-UHFFFAOYSA-N
Target: Biotinidase (SINGLE PROTEIN), Homo sapiens
UniProt: P43251
Assay: Inhibition of N-terminal FLAG/His6-tagged human biotinidase expressed in COS cells using biotinyl-7-amino-4-trifluoromethylcoumarin as substrate preincubated for 10 mins followed by substrate addition and measured after 90 mins
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 354.41, ALogP 1.52, HBA 7, HBD 1, PSA 93.13, QED 0.89
Compound (SMILES): Cc1cnc(Nc2ccc(C#N)cc2)nc1Nc1c(F)cc(-c2cccs2)cc1F
InChIKey: IHPINWYTCVYONH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of recombinant wild type p66/p51 HIV1 reverse transcriptase incubated for 40 mins by picogreen dye-based spectrofluorometric analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 419.46, ALogP 6.15, HBA 6, HBD 2, PSA 73.63, QED 0.41
Compound (SMILES): COC(=O)c1ccc2c(=O)[nH]c3c(C(=O)Nc4ccc(-c5ccccc5)cc4)sc(=S)n3c2c1
InChIKey: MLFYVGXIGQMLNG-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 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 487.56, ALogP 5.28, HBA 7, HBD 2, PSA 92.67, QED 0.27
Compound (SMILES): O=C(Nc1cncc(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIKey: BLCHARVXSYGWMI-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 550.63, ALogP 3.08, HBA 8, HBD 3, PSA 127.76, QED 0.46
Compound (SMILES): CCN1CCN(Cc2c(OC)cc(C)[nH]c2=O)C(=O)c2c1ccc(-c1c(C)noc1C)c2Cl
InChIKey: YENXFADXISFZBK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EZH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15910
Assay: Inhibition of EZH2 (unknown origin) using 3H-SAM as substrate incubated for 1 hour by filter binding method
Measurement: IC50 = 489 nM (pChEMBL 6.309999942779541)
Descriptors: MW 470.96, ALogP 4.1, HBA 6, HBD 1, PSA 91.67, QED 0.6
Compound (SMILES): N#Cc1ccc2nc(N3CCN(Cc4cc(Cl)ccc4Cl)CC3)c(NC3CC3)nc2c1
InChIKey: BHODCOCJSTWGOC-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 = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 453.38, ALogP 4.7, HBA 6, HBD 1, PSA 68.08, QED 0.6
Compound (SMILES): CN(C)c1noc(-c2cccc(CNc3ccc4[nH]cc(C(=O)O)c4c3)c2O)n1
InChIKey: RJOMGEPWQSQCOU-UHFFFAOYSA-N
Target: 2-Hydroxyacid oxidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UJM8
Assay: Inhibition of human recombinant HAO1 assessed as detecting hydrogen peroxide using glycolic acid as substrate preincubated for 30 min followed by substrate addition measured after 15 mins by microplate reader
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 393.4, ALogP 3.3, HBA 7, HBD 4, PSA 127.51, QED 0.39
Compound (SMILES): C[C@H]1Cn2ncc(C(=O)N[C@H](C)C(F)(F)F)c2CN1C(=O)Nc1ccc(F)c(F)c1
InChIKey: TUHMIUVLRGJYCU-VHSXEESVSA-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 day by qPCR analysis
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 431.37, ALogP 3.28, HBA 4, HBD 2, PSA 79.26, QED 0.73
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(OCC(=O)O)c2)NC(=O)C(F)(F)c2ccccc2Cl)C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)cc1
InChIKey: NEPZOIWLBKDPEE-MYKRZTLLSA-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 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 742.09, ALogP 4.76, HBA 7, HBD 4, PSA 160.13, QED 0.15
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3CC34CC4)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: QYIZHAZAHOZION-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 427.51, ALogP 3, HBA 5, HBD 3, PSA 91.29, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)[C@H](c1ccc(F)cc1)N(C(=O)c1ccc(Br)o1)CC(=O)N2
InChIKey: IPHKQIFYQWJQAB-FQEVSTJZSA-N
Target: Protein arginine N-methyltransferase 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LA8
Assay: Inhibition of N-terminal hexa-His-tagged/TEV cleavage site fused human full length PRMT6 expressed in baculovirus infected Sf9 insect cells using biotinylated H4(1 to 24) peptide as substrate preincubated for 20 mins in presence of [3H]SAM followed by substrate addition by scintillation proximity assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 443.27, ALogP 4.67, HBA 3, HBD 1, PSA 62.55, QED 0.63
Compound (SMILES): Cc1cnc(Nc2ccc(C(C)(C)C)cc2)nc1N1CCC2(CCNC2=O)CC1
InChIKey: COXLSGSEXNHIJW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1 (unknown origin)
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 393.54, ALogP 3.93, HBA 5, HBD 2, PSA 70.15, QED 0.83
Compound (SMILES): COc1cnc(Nc2ccc(N3CCNCC3)cn2)nc1-c1ccc2ncc(N(C)C)nc2c1
InChIKey: PYGDDWKLNMOEIZ-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 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 457.54, ALogP 2.71, HBA 10, HBD 2, PSA 104.22, QED 0.45
Compound (SMILES): CC1=C(C(=O)Nc2ccc(CO)cn2)C(c2ccccc2Cl)N=C(Nc2nc3ccc(F)cc3o2)N1
InChIKey: MWPKXWUDXKZFMG-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 = 12190 nM (pChEMBL 4.909999847412109)
Descriptors: MW 506.93, ALogP 4.53, HBA 8, HBD 4, PSA 124.67, QED 0.31
Compound (SMILES): O=C1CCC(N2Cc3cc(C4CCN(Cc5c[nH]nc5-c5cccnc5)CC4)ccc3C2=O)C(=O)N1
InChIKey: UTJOCVFKVQHGRR-UHFFFAOYSA-N
Target: DNA-binding protein Ikaros (SINGLE PROTEIN), Homo sapiens
UniProt: Q13422
Assay: Induction of IKZF1 degradation in human GripTite 293 MSR cells assessed as reduction in IKZF1 level measured by PathHunter assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 484.56, ALogP 2.61, HBA 6, HBD 2, PSA 111.29, QED 0.54
Compound (SMILES): O=C(NCc1ccccc1C(F)(F)F)c1ccc2c(c1)[nH]c(=O)n2Cc1ccc(Cl)cc1
InChIKey: HRFRKMJIIPABAF-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 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 459.86, ALogP 4.98, HBA 3, HBD 2, PSA 66.89, QED 0.44
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](Cc2ccccc2F)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](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: OGESQMRQAOCJCA-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 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 1508.75
Compound (SMILES): O=C(NO)c1ccc(/C=C/c2ccnc(-c3cc(F)ccc3O)c2)cc1
InChIKey: VGKKGRCWLFYQQB-OWOJBTEDSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant LSD1 (157 to 852 residues) (unknown origin) expressed in Escherichia coli BL21 (DE) using H3K4me2 as substrate by amplex red assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 350.35, ALogP 3.88, HBA 4, HBD 3, PSA 82.45, QED 0.49
Compound (SMILES): O=C(NCc1ccc2cc(CNCC3(O)CCC3)[nH]c2c1)c1cc(=O)n2ccccc2n1
InChIKey: PLKIRMUAUZWMBC-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 431.5, ALogP 2.11, HBA 6, HBD 4, PSA 111.52, QED 0.36
Compound (SMILES): Cc1ccc(OC(F)(F)C(=O)NCC(=O)N2CCc3[nH]c4c(Cl)c(Cl)cc(-c5ccn(C)n5)c4c3C2)cc1
InChIKey: HLSDREPYQOVXEQ-UHFFFAOYSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of human cGAS expressed in THP1-Dual cells transfected with HT-DNA assessed as suppression of lipofectamine 2000:ds-DNA complex induced activation of cGAS incubated for 1 hr by Quanti-luc reagent based assay
Measurement: IC50 = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 562.4, ALogP 4.86, HBA 5, HBD 2, PSA 92.25, QED 0.35
Compound (SMILES): CC(C)(CO)Nc1ccc(C(=O)Nc2cccc(N3CCCC3)c2)c(N2CCC3(CC2)CC3)n1
InChIKey: DNIFZKVKNPLYHF-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 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 463.63, ALogP 4.5, HBA 6, HBD 3, PSA 80.73, QED 0.56
Compound (SMILES): C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(Cn2ccc3ccncc3c2=O)C2(CCCC2)C1
InChIKey: SUALRKISEZBLPJ-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 6.301000118255615)
Descriptors: MW 465.64, ALogP 4.53, HBA 5, HBD 1, PSA 75.43, QED 0.7
Compound (SMILES): N#Cc1ccc2nccc(NCCc3ccc4cc(C(=O)N5CCSCC5)ccc4c3)c2c1
InChIKey: PVYAJYQKDXIVSJ-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of kinase tracer 236 binding to His tagged recombinant human CDK8/cyclin C incubated for 60 min FRET based LanthaScreen Eu-Kinase binding assay
Measurement: IC50 = 9.1 nM (pChEMBL 8.039999961853027)
Descriptors: MW 452.58, ALogP 5.1, HBA 5, HBD 1, PSA 69.02, QED 0.46
Compound (SMILES): Nc1ncnc2c1c(Br)cn2[C@@H]1O[C@H](COc2ccc3ccc(N4CCCC4)nc3c2)[C@@H](O)[C@H]1O
InChIKey: TZELHXQLVZPLPQ-FGSUIDRYSA-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 541.41, ALogP 2.62, HBA 10, HBD 3, PSA 131.78, QED 0.35
Compound (SMILES): O=C(COc1ccc2cc(/C=C3/SC(=O)NC3=O)ccc2c1)Nc1cccc(F)n1
InChIKey: XUFIBHNEQBFWHY-CXUHLZMHSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of recombinant human HDAC4 using Boc-Lys (trifluoroacetyl)-AMC as substrate preincubated for 1 hr followed by substrate addition and measured after 1 hr by micro plate reader analysis
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 423.43, ALogP 3.72, HBA 6, HBD 2, PSA 97.39, QED 0.48
Compound (SMILES): CCCC(CCC)C(=O)O[C@H](CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: ZMMTZQWVQFDIBG-HHHXNRCGSA-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 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 504.09, ALogP 7.04, HBA 4, HBD 1, PSA 49.77, QED 0.32