lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(c3cc4cccc(F)c4[nH]c3=O)CC2)C1=O
InChIKey: UYCCVBOWGPTSDN-NRFANRHFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 592.12, ALogP 5.54, HBA 4, HBD 2, PSA 102.16, QED 0.33
Compound (SMILES): CCC(=O)Nc1cncc(-c2cnc3[nH]nc(-c4cc5cnccc5[nH]4)c3c2)c1
InChIKey: VBQGWDVDTGPQLT-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 383.42, ALogP 3.91, HBA 5, HBD 3, PSA 112.24, QED 0.44
Compound (SMILES): COC(C)(C)c1c(NC(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cnc2ccccc12
InChIKey: GXIMZISATKGKBB-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 437.89, ALogP 4.39, HBA 7, HBD 2, PSA 106.85, QED 0.48
Compound (SMILES): Cn1c2ccccc2c(=O)c2c(=O)n(-c3ccc(Cl)cc3)c(C3CCCC3)nc21
InChIKey: BBKDIVBFGZHHCI-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Positive allosteric modulator activity at human dopamine D5 receptor expressed in CHO-K1 cells assessed as potentiation of dopamine-induced beta-arrestin2 recruitment by measuring dopamine EC50 at 50 uM incubated for 90 mins by PathHunter assay (Rvb = 81.7 nM)
Measurement: EC50 = 42.5 nM (pChEMBL 7.369999885559082)
Descriptors: MW 405.89, ALogP 4.55, HBA 5, HBD 0, PSA 56.89, QED 0.46
Compound (SMILES): O=C(c1ccc(CNCCO)cc1Cl)N1CCc2c(-c3ccccc3)cccc21
InChIKey: ZILFHJSGSQLBGW-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/PDL1 interaction (unknown origin) by HTRF assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.91, ALogP 4.29, HBA 3, HBD 2, PSA 52.57, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc(N/C(Cc2cccc(Cl)c2)=N\O)c2nonc12
InChIKey: HOZWCIRJBYKTPV-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as N-formylkynurenine formation using L-tryptophan as substrate measured after 1 hr by UV-vis spectrophotometric analysis
Measurement: IC50 = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 347.72, ALogP 3.23, HBA 7, HBD 2, PSA 126.68, QED 0.24
Compound (SMILES): CCC[C@@H]1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
InChIKey: VQIZKWDESWYSIJ-NSHDSACASA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Antagonist activity in CXCR2 (unknown origin) expressed in human HEK293 cells co-expressing Galpha16 assessed as reduction in calcium immobilization pretreated with Fluo-4AM for 45 mins followed by compound addition and measured after 10 mins by Fluo-4AM dye based fluorescence assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 373.86, ALogP 2.29, HBA 6, HBD 3, PSA 107.86, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)SC[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)N2CCN(C)CC2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: SWIAQELQPOEOCX-WYBXAQPNSA-N
Target: Papain (SINGLE PROTEIN), Carica papaya
UniProt: P00784
Assay: Inhibition of papaya papain assessed as reduction in p-nitoaniline release using Nalpha-benzoyl-L-arginine 4-nitroanilide hydrochloride as substrate measured after 1 hr
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 603.82, ALogP 1.73, HBA 7, HBD 5, PSA 160.72, QED 0.1
Compound (SMILES): CC(O)CNC(=O)NC1CCN(Cc2ccccn2)CC1
InChIKey: TZSIIWNNSNEREF-UHFFFAOYSA-N
Target: Choline trimethylamine-lyase (SINGLE PROTEIN), Desulfovibrio alaskensis
UniProt: Q30W70
Assay: Inhibition of N-terminal His6-tagged Desulfovibrio desulfuricans G20 CutC encoding 52 residues assessed as reduction in acetaldehyde using choline as substrate in presence of NADH-dependent yeast alcohol dehydrogenase by UV-Vis absorbance based assay
Measurement: IC50 = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 292.38, ALogP 0.73, HBA 4, HBD 3, PSA 77.49, QED 0.75
Compound (SMILES): CC(=O)N1CCN(c2ccc3c(c2)CCCN3S(=O)(=O)N(C)Cc2ccc(C(F)(F)F)cc2)CC1
InChIKey: NIVPQBDSIXCIHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at APC-labeled RORgammat LBD (unknown origin) assessed as inhibition of europium-labeled co-activator SRC1 recruitment incubated for 1 hr by FRET assay
Measurement: XC50 = 1555 nM (pChEMBL 5.809999942779541)
Descriptors: MW 510.58, ALogP 3.5, HBA 4, HBD 0, PSA 64.17, QED 0.62
Compound (SMILES): Cc1cc(C(=O)O)nc(N2CCC(CNc3ccccc3C(F)(F)F)C2)n1
InChIKey: QKBWDQQULMCFAX-UHFFFAOYSA-N
Target: Retinol-binding protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P02753
Assay: Displacement of [3H]-all-trans-retinol from biotinylated human urine derived RBP4 measured after 16 hrs by scintillation proximity assay
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 380.37, ALogP 3.44, HBA 5, HBD 2, PSA 78.35, QED 0.83
Compound (SMILES): O=C(c1ccccc1)c1cc(O)c(-c2ccsc2)c(O)c1
InChIKey: HUUUTLKDTJDDSZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]-CP55940 from human recombinant cannabinoid CB1 receptor expressed in HEK cell membranes incubated for 1.5 hrs by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): CO[C@@]12CC[C@H](N[C@@H](CCC(N)=O)C(=O)O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: HWGGKSUESBGTAA-GYQVKVEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from mu opioid receptor in rat brain membranes incubated for 45 mins by liquid scintillation counting method
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 445.52, ALogP 0.51, HBA 7, HBD 4, PSA 134.35, QED 0.48
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2cccc(CN3CCCCC3)c21
InChIKey: XECQFUSCVJJKNP-KEUPAEMYSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Competitive binding affinity to human recombinant C-terminal Avi-tag STING using Alexa 488 probe incubated for 15 mins by FRET based assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 715.91, ALogP 5.05, HBA 11, HBD 0, PSA 117.46, QED 0.18
Compound (SMILES): O=C(Nc1ccc(F)cc1)N1CCc2c([nH]c3ccccc23)C1
InChIKey: UOQWSGILVPHIAY-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 assessed as inhibition of capsaicin-induced channel activation
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 309.34, ALogP 3.9, HBA 1, HBD 2, PSA 48.13, QED 0.7
Compound (SMILES): Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(N)n[nH]c3n2)c(OC(C)C)cc1C1CCN(C)CC1
InChIKey: DJORULJHGWXHKA-UHFFFAOYSA-N
Target: NPM/ALK (Nucleophosmin/ALK tyrosine kinase receptor) (CHIMERIC PROTEIN), Homo sapiens
UniProt: P06748
Assay: Inhibition of NMP-ALK (unknown origin) expressed in mouse BaF3 cells assessed as reduction in cell proliferation incubated for 2 to 3 days by Bright-Glo luciferase assay
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 592.77, ALogP 5.51, HBA 10, HBD 4, PSA 151.15, QED 0.2
Compound (SMILES): CN1CCN(C(=O)Nc2ccc(Cl)c(Cl)c2)Cc2cc(-c3ccncc3)ccc21
InChIKey: KRQDOZQITNXEFR-UHFFFAOYSA-N
Target: Probable G-protein coupled receptor 142 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z601
Assay: Agonist activity at human GPR142 expressed in CHO cells measured for 3 mins by Fluo-4M dye based FLIPR assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 427.33, ALogP 5.54, HBA 3, HBD 1, PSA 48.47, QED 0.58
Compound (SMILES): O=C(O)CNC(=O)c1ncc(C#CCOc2ccccc2)cc1O
InChIKey: XRDIZJAXODSICN-UHFFFAOYSA-N
Target: Egl nine homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT9
Assay: Inhibition of FITC-HIF1alpha (556 to 574 residues) binding to PHD2 (181 to 426 residues) (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 326.31, ALogP 1.03, HBA 5, HBD 3, PSA 108.75, QED 0.71
Compound (SMILES): O=C(O)c1cc2c(Nc3ccc(C(F)(F)F)c(Cl)c3)ccc(F)c2[nH]1
InChIKey: BYDWCTPRVCVGEP-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine formation using L-tryptophan as substrate incubated for 45 mins by microplate reader assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.7, ALogP 5.42, HBA 2, HBD 3, PSA 65.12, QED 0.54
Compound (SMILES): Nc1n[nH]c2cc(-c3ccc(=O)n(Cc4ccccc4)c3)ccc12
InChIKey: SIRSNKXGOCRFCT-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of recombinant human full-length N-terminal GST-fused MNK1 (1 to 424 residues) expressed in baculovirus expression system using GRSRSRSRSR as substrate measured after 2 hrs by ADP-glo luminescence assay
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 316.36, ALogP 3.02, HBA 4, HBD 2, PSA 76.7, QED 0.61
Compound (SMILES): CCCCN(c1nc2c(-c3cccnc3)cccc2o1)[C@H](C)c1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: RIBUPWGUOBYOCJ-OAQYLSRUSA-N
Target: Chemerin-like receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99788
Assay: Inhibition of chemR23 in human CAL1 cells assessed as inhibition of chemerin-induced intracellular calcium ion concentration preincubated for 45 mins followed by human chemerin addition by FDSS6000 analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 515.62, ALogP 7.1, HBA 7, HBD 1, PSA 96.62, QED 0.22
Compound (SMILES): COc1ccc2nccc(CC[C@H]3OC[C@H](NC(=O)c4ccc(C(C)(C)C)cc4)CO3)c2c1
InChIKey: OIJDWKQUUFKOEM-OKDASEJXSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus DNA gyrase using relaxed pBR322 as substrate by gel electrophoresis
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 448.56, ALogP 4.65, HBA 5, HBD 1, PSA 69.68, QED 0.59
Compound (SMILES): CCCCNc1nc(Cn2cnc3ccc(Cl)cc3c2=O)cs1
InChIKey: CZLOIPMSYPHQLP-UHFFFAOYSA-N
Target: Transcriptional regulator MvfR (SINGLE PROTEIN), Pseudomonas aeruginosa PA14
UniProt: A0A072ZLE6
Assay: Inhibition of PqsR in Pseudomonas aeruginosa PAO1 L harboring mCTX:PpqsA-lux fusion protein measured every 30 mins for 24 hrs by luminescence reporter gene assay
Measurement: IC50 = 3545 nM (pChEMBL 5.449999809265137)
Descriptors: MW 348.86, ALogP 3.77, HBA 6, HBD 1, PSA 59.81, QED 0.69
Compound (SMILES): O=C1c2ccccc2OC(c2ccccc2[N+](=O)[O-])C1(I)[N+](=O)[O-]
InChIKey: ULTAVOLSMIWBCR-UHFFFAOYSA-N
Target: DNA (cytosine-5)-methyltransferase 3B (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBC3
Assay: Inhibition of human DNMT3B expressed in Escherichia coli Rosetta-gamiTM 2(DE3) pLysS competent cells using biotinylated 6-FAM double strand DNA comprising unique CpG site [3H]-SAM incubated for 1 hrs by fluorescence based assay
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 440.15, ALogP 3.32, HBA 6, HBD 0, PSA 112.58, QED 0.24
Compound (SMILES): C[C@H](C#Cc1cccc(C(=O)NCCC(c2ccc(F)cc2)c2ccc(OC(F)(F)F)cc2)c1)N(O)C(N)=O
InChIKey: WYEMMGSTLWFLPM-YDONVPIESA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human sEH (1 to 555 residues) expressed in Escherichia coli BL21-(DE3) using PHOME substrate incubated for 30 to 45 mins by fluorescence based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 543.52, ALogP 5.19, HBA 4, HBD 3, PSA 104.89, QED 0.16
Compound (SMILES): C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: SNCOVCAGNAHMOR-GVKIOOOMSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Agonist activity at human U-IIR expressed in HEK293-A cells by Fluo4-AM dye based intracellular calcium mobilization assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 885.06, ALogP 0.06, HBA 11, HBD 13, PSA 312.67, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H]([C@@H](C)O)NC1=O
InChIKey: ZJMZIVGZXSETAB-DLCHSWNNSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibition of recombinant soluble human furin using pyroGlu-Arg-Thr-Lys-Arg-methyl-coumaryl-7-amide as substrate measured after 1 hr
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 1223.5
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)cc(Cl)cc3[nH]2)cc1
InChIKey: NSOXWMKLYCMRNM-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 485.95, ALogP 4.7, HBA 6, HBD 3, PSA 109.52, QED 0.35
Compound (SMILES): CNC(=O)N1CCCc2ccc(NC(=O)c3cccc(-c4cnn(S(C)(=O)=O)c4)c3)cc21
InChIKey: UWYXZNBSTYYACD-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of CBP BRD (unknown origin) by TR-FRET assay
Measurement: IC50 = 76.5 nM (pChEMBL 7.119999885559082)
Descriptors: MW 453.52, ALogP 2.7, HBA 6, HBD 2, PSA 113.4, QED 0.63
Compound (SMILES): O=C(CCN1CCCCC1)Nc1ccc2c(c1)/C(=C\c1ccc(F)c(Cl)c1)C(=O)N2
InChIKey: KGQVTLGIDPZWMU-LDADJPATSA-N
Target: Serine/threonine-protein kinase PAK 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13153
Assay: Inhibition of PAK1 (unknown origin)
Measurement: IC50 = 7830 nM (pChEMBL 5.110000133514404)
Descriptors: MW 427.91, ALogP 4.79, HBA 3, HBD 2, PSA 61.44, QED 0.67
Compound (SMILES): CCOC(=O)C(C)Nc1nc2nn(C)cc2c2nc(-c3ccco3)nn12
InChIKey: XXOCRVCSJKWMKA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]-HEMADO from human A3 receptor expressed in CHO cell membrane by radioligand binding assay
Measurement: Ki = 15.5 nM (pChEMBL 7.809999942779541)
Descriptors: MW 355.36, ALogP 1.63, HBA 10, HBD 1, PSA 112.37, QED 0.54
Compound (SMILES): CC[C@@H](C1CC1)N1Cc2cc(-c3cnc4[nH]cc(-c5ccncc5)c4c3)cc(C)c2C1=O
InChIKey: ODEGDCHYZFNUKU-DEOSSOPVSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3K p120gamma (unknown origin) using phosphatidylinositol 4,5-bisphosphate as substrate in presence of ATP incubated for 60 mins by ADP-Glo assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 422.53, ALogP 5.74, HBA 3, HBD 1, PSA 61.88, QED 0.45
Compound (SMILES): Cc1cc(Nc2ccc([N+](=O)[O-])c(Cl)c2)nc(-c2ccccc2)n1
InChIKey: ISIUWAZURQHXHA-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human ABCG2 expressed in MDCK2 cells co-expressing GFP preincubated for 30 mins followed by Hoechst 33342 addition and measured every 60 sec for 120 mins by fluorescence assay
Measurement: IC50 = 58.9 nM (pChEMBL 7.230000019073486)
Descriptors: MW 340.77, ALogP 4.76, HBA 5, HBD 1, PSA 80.95, QED 0.55
Compound (SMILES): O=C(/C(=N/O)Nc1ccc(F)c(Br)c1)C1CCN(C(=O)c2ccccc2)CC1
InChIKey: IOXJNMCHVIIQGM-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFNgamma-stimulated human HeLa cells using L-tryptophan as substrate measured after 48 hrs
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 448.29, ALogP 3.91, HBA 4, HBD 2, PSA 82, QED 0.32
Compound (SMILES): Fc1ccc(-c2nnc(Nc3ncccn3)o2)cc1
InChIKey: XIIITDFMPLDPLP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine iodide as substrate preincubated for 10 mins followed by substrate addition and measured for 10 mins by DTNB reagent based Ellman's method
Measurement: IC50 = 2398.83 nM (pChEMBL 5.619999885559082)
Descriptors: MW 257.23, ALogP 2.41, HBA 6, HBD 1, PSA 76.73, QED 0.78
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N(C)c3ccccc3)CC2)CCc2ccc(Cl)cc21
InChIKey: KAXUQVAHOIHHMX-HFMPRLQTSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 454.06, ALogP 6.1, HBA 2, HBD 1, PSA 35.58, QED 0.59
Compound (SMILES): CCCCCCCCCCCOc1ccccc1CCC(=O)O[C@H]1CCOC[C@@H]1OP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: WTHILFAMRXZBRN-RNXOBYDBSA-N
Target: Putative P2Y purinoceptor 10 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BFU7
Assay: Agonist activity at mouse P2Y10 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 587.65, ALogP 4.78, HBA 9, HBD 3, PSA 163.84, QED 0.1
Compound (SMILES): O=C(c1ccc(Cl)cc1)C1CCN(C(=O)c2ccc(I)cc2)CC1
InChIKey: JZYMTCZUJDDPHF-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-NPA substrate incubated for 30 mins
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 453.71, ALogP 4.68, HBA 2, HBD 0, PSA 37.38, QED 0.5
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: MLVCSXHKGJTBHB-LQSFIQEVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in mouse HN9.10 cell membranes incubated for 2 hrs by liquid scintillation counting based radioligand competition assay
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 1245.5
Compound (SMILES): CNc1cc(F)cc2cc(C(=O)Nc3ccc(C(=O)O)cc3CN(CCN)C3CCCCC3)c(=O)[nH]c12.O=C(O)C(F)(F)F
InChIKey: HJQSLYHYRWLVMD-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 509.58, ALogP 3.75, HBA 6, HBD 5, PSA 140.55, QED 0.3
Compound (SMILES): O=P(O)(O)CP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(NCc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: DMBYYIJBPDWQFF-SCFUHWHPSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Homo sapiens
UniProt: P21589
Assay: Inhibition of human CD73
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 515.36, ALogP 0.39, HBA 11, HBD 6, PSA 209.38, QED 0.21
Compound (SMILES): N#Cc1ccc(F)cc1OCc1ccc(CCC(=O)O)cc1
InChIKey: FMPQDAWBHQTYLF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as increase in amplitude of dynamic mass redistribution response by DMR assay
Measurement: EC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 299.3, ALogP 3.29, HBA 3, HBD 1, PSA 70.32, QED 0.89
Compound (SMILES): CC(C)n1cc(C(=O)Nc2cc3cc(-c4cncn4C)ccc3cn2)cn1
InChIKey: OILVNOZMRVRMFV-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 360.42, ALogP 3.67, HBA 6, HBD 1, PSA 77.63, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)NCC(=O)N[C@H]1CSCC(=O)NCCC[C@@H](C(=O)NCCOCCOCCOCCNC(=O)CCCCCCCCCCCCCCCCC(=O)O)NC(=O)CSC[C@@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)[C@@H](C)O)C(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC1=O
InChIKey: XFJPKEXINOUKTD-YRDKVTCSSA-N
Target: Neuropeptide Y receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49146
Assay: Agonist activity at human NPY2R expressed in CHO cells assessed as inhibition of forskolin-induced intracellular cAMP accumulation incubated for 30 mins in absence of 10% FBS by HTRF assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 4696.45
Compound (SMILES): CC(=O)N(C)c1ccc2c(c1)CCN2c1cc(OC2CCN(c3nc(C(C)C)no3)CC2)ncn1
InChIKey: CFMKZIUSYXNGFZ-UHFFFAOYSA-N
Target: Glucose-dependent insulinotropic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDV5
Assay: Agonist activity at human GPR119 expressed in CHO cells co-expressing cyclic AMP response element incubated for 2 hrs by steady-glo luciferase assay
Measurement: EC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 477.57, ALogP 3.71, HBA 9, HBD 0, PSA 100.72, QED 0.53
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCc1ccncc1
InChIKey: ZMGSXMDCXVONSV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 341.37, ALogP 2.48, HBA 6, HBD 1, PSA 67.98, QED 0.58
Compound (SMILES): COc1ccc2[nH]cc(CCNC(=O)c3ccccc3Nc3cccc(Cl)c3C)c2c1
InChIKey: VNBJNHCRDPIHMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of human COX1 assessed as reduction in PGF2alpha formation using arachidonic acid as substrate incubated for 10 mins by ELISA
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 433.94, ALogP 5.85, HBA 3, HBD 3, PSA 66.15, QED 0.34
Compound (SMILES): CC(C)(C)CN1Cc2c(cc(Cl)c3[nH]ncc23)C[C@@H](CC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)C1=O
InChIKey: RRQKSYIKMABUQE-NRFANRHFSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human CGRP receptor
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 577.13, ALogP 5.19, HBA 4, HBD 2, PSA 101.64, QED 0.45
Compound (SMILES): COc1cc(F)c([C@@H]2CNC(=O)[C@H]2NC(=O)Nc2ccc(F)c(O)c2)c(F)c1
InChIKey: HPGPTUHVUXQNIL-QFYYESIMSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at human FPR2 expressed in HEK 293 cells co-expressing Galpha15 measured every 1.5 sec for 80 sec by Fluo-4 NW staining based scanning fluorometric method
Measurement: EC50 = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 395.34, ALogP 2.22, HBA 4, HBD 4, PSA 99.69, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(-c3ccco3)cc2N)cc1
InChIKey: LLZZRIPYAFNCRW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of recombinant ovine COX1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 255.28, ALogP 2.72, HBA 5, HBD 1, PSA 66.21, QED 0.78
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc(C#CC#Cc3cnc([C@@H]4CCCN4C(=O)[C@H](NC(=O)OC)c4ccccc4)[nH]3)c(N(C)c3ccccc3)c2)[nH]1)C(C)C.Cl.Cl
InChIKey: JQFBMXGXTKCGST-SNOSBAIWSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 5a NS5A infected in Huh7 cells assessed as reduction in viral replication incubated 3 days and measured by bright Glo-luciferase reporter gene assay
Measurement: IC50 = 0.027 nM (pChEMBL 10.569999694824219)
Descriptors: MW 849.99, ALogP 6.78, HBA 9, HBD 4, PSA 177.88, QED 0.1
Compound (SMILES): O=c1c2cc(F)ccc2n2c(=S)[nH]nc2n1CCC(F)(F)F
InChIKey: KQLVCCQCJZYYBX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 332.28, ALogP 2.8, HBA 5, HBD 1, PSA 55.09, QED 0.58
Compound (SMILES): O=C(Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cccnc6)nccc5[nH]4)c3c2)c1)c1ccccc1
InChIKey: AOEMZMZEYGWVNI-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 507.56, ALogP 6.48, HBA 5, HBD 3, PSA 112.24, QED 0.25
Compound (SMILES): Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](CC1CCCCC1)NC(=N)NC(=O)Cc1cccc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIKey: RGZXLFXESXHGLA-GJFSDDNBSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 595.69, ALogP 4.42, HBA 5, HBD 4, PSA 131.46, QED 0.25
Compound (SMILES): Oc1ccccc1Nc1ncc(C(F)(F)F)c(NC2CC2)n1
InChIKey: COLGXIYXWMDAJV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ULK1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75385
Assay: Inhibition of recombinant human ULK1 (1-649) expressed in Sf9 cells using myelin basic protein as substrate by ADP-glo assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 310.28, ALogP 3.52, HBA 5, HBD 3, PSA 70.07, QED 0.75
Compound (SMILES): COC(=O)c1cccc(-c2ccc(OC)c3nc(C4CC4)nn23)c1
InChIKey: WLPPWTRPCMMKCE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D catalytic domain using cAMP and FAM-conjugated cAMP by IMAP FRET progressive binding assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 323.35, ALogP 3.07, HBA 6, HBD 0, PSA 65.72, QED 0.69
Compound (SMILES): O=C(c1ccc(Cc2ccccc2)cc1)C1CCN(C(=O)c2cc(O)c(F)cc2F)CC1
InChIKey: GAIGNSOBGXMEJJ-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q99685
Assay: Inhibition of human recombinant MAGL using 4-nitrophenylacetate as substrate incubated for 30 mins by microplate reader assay
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.47, ALogP 5, HBA 3, HBD 1, PSA 57.61, QED 0.57
Compound (SMILES): O=C(O)c1ccccc1-c1ccc(CN(C(=O)CC2CC2)c2ccccc2)cc1
InChIKey: KELQDDVYXNMXER-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 385.46, ALogP 5.39, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CNC(=O)c1cnc2[nH]ccc2c1N[C@@H]1CCN(Cc2cccc(OC)c2)[C@H](C)C1
InChIKey: JUDOWCMPQBMECF-NVXWUHKLSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of recombinant JAK1 (unknown origin) using GFP-STAT1 as substrate incubated for 1 hr followed by anti-pSTAT1 antibody addition and measured after 30 mins by Lanthascreen TR-FRET assay
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 407.52, ALogP 3.4, HBA 5, HBD 3, PSA 82.28, QED 0.58
Compound (SMILES): O=C(NC(CO)CO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(C(F)(F)F)c2)ncn1
InChIKey: ZAZBRXVTLDLXQP-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 490.46, ALogP 3, HBA 6, HBD 3, PSA 98.58, QED 0.44
Compound (SMILES): CCCCC(=O)N(Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc(F)c(F)c1
InChIKey: YHLPPYDOEDYBLB-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPC1
Assay: Agonist activity at human BLT2 isoform 2 expressed in CHO-K1 cells over-expressing GNA14 assessed as stimulation of IP-1 accumulation incubated for 90 mins by IP-one assay
Measurement: EC50 = 48.8 nM (pChEMBL 7.309999942779541)
Descriptors: MW 423.46, ALogP 6.05, HBA 2, HBD 1, PSA 57.61, QED 0.48
Compound (SMILES): Cc1ncccc1-c1cnc(NCc2c(F)ccc3c2CCO3)n2cnnc12
InChIKey: XLIBABIFOBYHSV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 376.4, ALogP 3.18, HBA 7, HBD 1, PSA 77.23, QED 0.59
Compound (SMILES): Nc1nc(-c2ccc(NC(=O)c3ccc(C(=O)NO)cc3)cc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: ARIKPPKBPXIUMQ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]-CCPA from human A1 receptor stably expressed in CHO cell membranes by radioligand competitive binding assay
Measurement: Ki = 395 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.47, ALogP 2.5, HBA 9, HBD 4, PSA 156.64, QED 0.22
Compound (SMILES): CNS(=O)(=O)N[C@H]1C[C@@H](C)N(C(=O)OC)[C@H]1CO[C@H]1CC[C@@H](c2ccccc2)CC1
InChIKey: YLAIOQORXCTCRG-LGKHCZOZSA-N
Target: Orexin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43614
Assay: Agonist activity at human recombinant OX2R expressed in CHOK1 cells assessed as increase in intracellular Ca2+ mobilization by measuring IP3 production incubated for 2 hrs by IP-one detection reagent based fluorescence assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 439.58, ALogP 2.38, HBA 5, HBD 2, PSA 96.97, QED 0.68
Compound (SMILES): O=C1CCC(N2C(=O)c3cccc(OCCCCNC(=O)c4cc5c(o4)C(=O)c4ccccc4C5=O)c3C2=O)C(=O)N1
InChIKey: LTYGTGBSGJKWJB-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL-6 induced STAT3 transcriptional activity in human HEK293 cells expressing SIE-luc2P preincubated for overnight followed by IL-6 stimulation and measured after 24 hr by Bio-Glo luciferase reagent based microplate reader assay
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 569.53, ALogP 2.05, HBA 9, HBD 2, PSA 169.16, QED 0.24
Compound (SMILES): Clc1ccc(SSc2nccs2)cc1Cl
InChIKey: QLJXNFAUNVBBPA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of wild-type full-length human liver FBPase expressed in Escherichia coli BL21 (DE3) using FBP as substrate by malachite green dye based assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 294.25, ALogP 5.25, HBA 4, HBD 0, PSA 12.89, QED 0.72
Compound (SMILES): O=C(NCCO)c1cccc2c1CCN2c1cc(Cc2cc(F)cc(F)c2)ncn1
InChIKey: PLZXVXXMJIKMNI-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in HEK293 cells assessed as increase in cAMP levels incubated for 15 mins by Glosensor cAMP assay
Measurement: EC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 410.42, ALogP 2.76, HBA 5, HBD 2, PSA 78.35, QED 0.65
Compound (SMILES): CN(Cc1ccc2nccn2c1)c1nnc(-c2ccc(-c3ccccc3Cl)nc2)o1
InChIKey: CEOXRJAZIAZMHI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: Inhibition of GST-tagged AXL (unknown origin) (464 to 485 residues) using Axltide (CKKSRGDYMTMQJG-acid) peptide as substrate preincubated for 30 mins followed by substrate and ATP addition at Km concentration measured after 180 mins by RapidFire LC-MS analysis
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 416.87, ALogP 4.74, HBA 7, HBD 0, PSA 72.35, QED 0.41
Compound (SMILES): CCCCCNC(=O)n1cc(-c2ccccc2)oc1=O
InChIKey: HARRAVRHNLEFJD-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13510
Assay: Inhibition of human acid ceramidase using N-lauroyl ceramide incubated for 1 hr by LC/MS analysis
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 274.32, ALogP 2.86, HBA 4, HBD 1, PSA 64.24, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCCC(CNc2nonc2/C(=N/O)Nc2ccc(F)c(Br)c2)C1
InChIKey: FNDFEYXOSGUBLB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 assessed as reduction in kynurenine production using L-tryptophan as substrate incubated for 30 mins by microplate reader analysis
Measurement: IC50 = 585.2 nM (pChEMBL 6.230000019073486)
Descriptors: MW 553.41, ALogP 3.73, HBA 8, HBD 3, PSA 132.95, QED 0.17
Compound (SMILES): CCn1nc(C)cc1C(=O)/N=c1\n(C)c2ccccc2n1C/C=C/Cn1/c(=N/C(=O)c2cc(C)nn2CC)n(C)c2c(CO)cccc21
InChIKey: VYFHTDVQVBDZSD-USMQRZEUSA-N
Target: Stimulator of interferon genes protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q86WV6
Assay: Competitive binding affinity to human recombinant C-terminal Avi-tag STING using Alexa 488 probe incubated for 15 mins by FRET based assay
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 648.77, ALogP 3.55, HBA 11, HBD 1, PSA 134.45, QED 0.24
Compound (SMILES): C[C@]1(c2ccc(F)cc2)CN(C(=O)NCc2ccc(C#N)cc2)C[C@H]1c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: IXYVFFSLTDHRCY-AZGAKELHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat (unknown origin) expressed in Jurkat cells by reporter assay
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 579.52, ALogP 6.28, HBA 3, HBD 2, PSA 76.36, QED 0.35
Compound (SMILES): CCCCCCCCCCNNC(=O)c1ccc(CNC(=O)c2ccccc2)cc1
InChIKey: UNSRAXCPVAWSKV-UHFFFAOYSA-N
Target: Histone deacetylase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: O15379
Assay: Allosteric inhibition of C-terminal His-tagged recombinant human HDAC3 expressed in Sf9 cells pre-incubated for 2 hrs before acetylated lysine-aminomethyl coumarin-BOC addition and measured after 2 hrs by fluorescence based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 409.57, ALogP 4.99, HBA 3, HBD 3, PSA 70.23, QED 0.3
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2cc3cc(-c4cnn(C)c4)ccc3cn2)cc1
InChIKey: CXDKVRMDDQMXJY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 385.47, ALogP 3.95, HBA 5, HBD 1, PSA 63.05, QED 0.57
Compound (SMILES): O=c1c2c(Cl)cccc2nc([C@@H]2CC3(CC3)CN2c2nc(F)nc3[nH]cnc23)n1-c1ccccc1
InChIKey: LGFCDRMEWZPZNE-KRWDZBQOSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 487.93, ALogP 4.58, HBA 7, HBD 1, PSA 92.59, QED 0.37
Compound (SMILES): CNc1nc2ccccn2c1-c1ccc(O)cc1
InChIKey: ONWWLRMGUGCQPX-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant full length USP7 (unknown origin) using di-ubiquitin as substrate by fluorescence based assay
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 239.28, ALogP 2.75, HBA 4, HBD 2, PSA 49.56, QED 0.72
Compound (SMILES): O=c1c2c(F)cccc2nc([C@@H]2CC3(CC3)CN2c2ncnc3[nH]cnc23)n1-c1ccccc1
InChIKey: PAJOPHIPGQBLDH-SFHVURJKSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of human full-length recombinant His-tagged PI3K p110delta/p85alpha expressed in baculovirus expression system using PIP2 as substrate measured after 2 hrs by ADP-Glo luminescence assay
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 453.48, ALogP 3.92, HBA 7, HBD 1, PSA 92.59, QED 0.45
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CN2CCN(c3ccccc3)CC2)no1
InChIKey: PGHPEFJAWHRVLE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR-TK (unknown origin) relative to control
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 342.44, ALogP 2.73, HBA 5, HBD 1, PSA 61.61, QED 0.93
Compound (SMILES): CCN(C)c1ncc2c(n1)N(C)CCN(c1cccc(-c3nnc(C)o3)c1)C2=O
InChIKey: DJSNETUNRUSFOC-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Displacement of [3H]-gabapentin from human Cav alpha2delta1 expressed in CHO-K1 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 2.39, HBA 8, HBD 0, PSA 91.49, QED 0.67
Compound (SMILES): CC(=O)c1coc(Cn2ccc(NC(=O)c3ncoc3-c3ccccc3)n2)n1
InChIKey: ALLHVEYTOKCOGJ-UHFFFAOYSA-N
Target: N-formyl peptide receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25090
Assay: Agonist activity at FPR2 (unknown origin) by calcium mobilization assay
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 377.36, ALogP 3.03, HBA 8, HBD 1, PSA 116.05, QED 0.51
Compound (SMILES): O=C(N[C@H]1C[C@@H]1c1ccccc1)c1n[nH]c2ccc(-c3cncc(CN4CCCCC4)c3)cc12
InChIKey: IRPXEKYAMSRCMG-BVAGGSTKSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 451.57, ALogP 4.9, HBA 4, HBD 2, PSA 73.91, QED 0.44
Compound (SMILES): Cc1ccnc(NC(c2cccc(F)c2)c2ccc3cccnc3c2O)c1
InChIKey: OTFQEKBHSZDRLM-UHFFFAOYSA-N
Target: Protein disulfide-isomerase (SINGLE PROTEIN), Homo sapiens
UniProt: P07237
Assay: Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed in Escherichia coli strain BL21(DE3) using bovine insulin as substrate preincubated for 1 hr followed by substrate addition
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.4, ALogP 4.98, HBA 4, HBD 2, PSA 58.04, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(-c3ncnc4[nH]ccc34)cc2)cc1
InChIKey: ODLDMAFDYHTWSE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged BTK expressed in baculovirus infected Sf21 insect cells using fluorescein-labeled polyGAT peptide substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 384.48, ALogP 4.85, HBA 3, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C1NC2(CCCC2)C(=O)N1c1ccc(F)c(C(F)(F)F)c1
InChIKey: OZVNPHXAPAKPDM-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of wild-type androgen receptor in human LAPC4 cells assessed as inhibition of DHT-induced luciferase activity measured after 24 hrs by luciferase reporter assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 316.25, ALogP 3.21, HBA 2, HBD 1, PSA 49.41, QED 0.64
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1ccsc1
InChIKey: GEGMKHTYQVNYFV-HSZRJFAPSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 266 nM (pChEMBL 6.579999923706055)
Descriptors: MW 573.73, ALogP 4.47, HBA 11, HBD 2, PSA 113.33, QED 0.32
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)N1CCOc2ccc(-c3ccncc3)cc2C1
InChIKey: VHTUDFFXGOJCGG-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human liver microsomes CYP2D6 using dextromethorphan as substrate by MUX-MS/MS analysis
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 414.29, ALogP 5.48, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COCCn1cc(Nc2cc(-c3ccc(NC(=O)CC#N)cc3)ncn2)cn1
InChIKey: IREABZYCZNLCRU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human GST-tagged JAK3 cytoplasmic domain (781 to 1124 residues) expressed in baculovirus expression system using TK-substrate-biotin preincubated for 5 mins followed by substrate addition and measured after 30 mins by HTRF assay
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 377.41, ALogP 2.58, HBA 8, HBD 2, PSA 117.75, QED 0.62
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CCSC)C(=O)Nc2cc(S(N)(=O)=O)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: RTCXZLADFLROFV-UNTBIKODSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 537.66, ALogP 1.6, HBA 8, HBD 5, PSA 172.7, QED 0.21
Compound (SMILES): Cc1c(CN(C)c2ccc(CN[C@H](CO)C(=O)O)c(OCc3cccc(C#N)c3)c2)cccc1-c1ccccc1
InChIKey: JZSKYTVMVRCVFJ-WJOKGBTCSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD1-Tag2/PD-L1-Tag1 (unknown origin) protein-protein interaction preincubated for 15 mins followed by addition of anti-Tag1-Eu3+ and anti-Tag2-XL665 measured after 2.5 hrs by HTRF assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 535.64, ALogP 5.28, HBA 6, HBD 3, PSA 105.82, QED 0.23
Compound (SMILES): Cc1c(-c2ccccc2)nc2ccc(Br)cc2c1C(=O)NCC(C)c1ccccn1
InChIKey: OOVGBDTYPMGOMU-UHFFFAOYSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Antagonist activity at human FPR expressed in human Chem-1 cells assessed as inhibition of PGF2alpha-induced calcium flux preincubated for 10 mins followed by PGF2alpha stimulation and measured for 120 secs by fluo-8 AM dye based fluorescence assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 460.38, ALogP 5.9, HBA 3, HBD 1, PSA 54.88, QED 0.4
Compound (SMILES): N#CC1(NC(=O)CCS(=O)(=O)N2CCN(c3ccccn3)CC2)CC1
InChIKey: XHKQKVVYMRWBLX-UHFFFAOYSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of recombinant human Cathepsin S expressed in baculovirus infected insect cells using Z-VVR-AMC as substrate preincubated for 15 mins followed by substrate addition and measured after 10 mins by fluorescence assay
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 363.44, ALogP 0.1, HBA 6, HBD 1, PSA 106.4, QED 0.77
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCCN(CC(=O)NCCc4c[nH]c5ccc(OC)cc45)C(=O)CCCC[C@@H]4CCSS4)c2c1)CCCC3
InChIKey: PWDRAIJCBVSHCO-UUWRZZSWSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE pre-incubated for 10 mins before addition of acetylthiocholine iodide substrate and further incubated for 15 mins by Ellman's method
Measurement: IC50 = 14.84 nM (pChEMBL 7.829999923706055)
Descriptors: MW 774.11, ALogP 9.27, HBA 8, HBD 3, PSA 108.58, QED 0.05
Compound (SMILES): CC[C@@H]1c2nnc(C)n2-c2cnc(Nc3ccc(C(=O)NC4CCN(C)CC4)cc3OC)nc2N1Cc1cccc(Br)c1
InChIKey: MMGBSWRVNVBEIM-RUZDIDTESA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of full length human PLK1 using casein as substrate incubated for 40 mins in presence of [gamma-33P]-ATP by radiometric assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 646.59, ALogP 5.18, HBA 10, HBD 2, PSA 113.33, QED 0.27
Compound (SMILES): N[C@H](CC(=O)O)C(=O)Nc1cccc(OC(F)(F)F)c1
InChIKey: LHAPJSHUQJWWEP-MRVPVSSYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Inhibition of histidine-tagged Pseudomonas aeruginosa LpxC (1-303) expressed in Escherichia coli BL21 (DE3) using UDP-3-O-(R-3-hydroxydecanoyl)-N-acetylglucosamine as substrate measured after 60 mins by LC-MS/MS analysis
Measurement: IC50 = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 292.21, ALogP 1.33, HBA 4, HBD 3, PSA 101.65, QED 0.76
Compound (SMILES): CNC(=O)CCc1ccc(-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnnc23)c(C)n1
InChIKey: KHAQTENVDNMYIQ-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to PRC2 catalytic core EED (unknown origin) by surface plasmon resonance assay
Measurement: Kd = 0.2455 nM (pChEMBL 9.609999656677246)
Descriptors: MW 461.5, ALogP 2.86, HBA 8, HBD 2, PSA 106.33, QED 0.44
Compound (SMILES): CCP(=O)(OC)c1ccc2oc(-c3ccc(OC)cc3)nc2c1
InChIKey: XOPDITAIBZYEDC-UHFFFAOYSA-N
Target: Utrophin (SINGLE PROTEIN), Homo sapiens
UniProt: P46939
Assay: Modulation of human utrophinA expressed in mouse H2K-mdx utrnA-luc cells assessed as upregulation of utrophin production after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 331.31, ALogP 4.07, HBA 5, HBD 0, PSA 61.56, QED 0.66
Compound (SMILES): CC(C)C(=O)NCCNC(=O)/N=C(/N)NCCC[C@@H](NC(=O)C(c1ccccc1)c1ccccc1)C(=O)NCc1ccc(O)cc1.O=C(O)C(F)(F)F
InChIKey: ZVQPJVBXZVKTPT-LNLSOMNWSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Displacement of [3H]UR-MK299 from Y1 receptor in human SK-N-MC cells by radioligand binding assay
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 629.76, ALogP 2.49, HBA 5, HBD 7, PSA 187.04, QED 0.08
Compound (SMILES): Nc1cccc(-c2nc3sccn3c2-c2ccnc(NCCNS(=O)(=O)c3ccc(Br)cc3)n2)c1
InChIKey: RPOLDVVIBJBLGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of BRAF V600E mutant (unknown origin)
Measurement: IC50 = 73.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 570.5, ALogP 4.25, HBA 9, HBD 3, PSA 127.3, QED 0.19