lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)CN1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CCCC3)CCC[C@@H]21
InChIKey: KDJMQBSGHNZTQN-AWRGLXIESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at recombinant human kappa-type opioid receptor expressed in HEK293 cells after 30 mins by [35S]GTPgammaS binding assay
Measurement: EC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 482.45, ALogP 3.63, HBA 5, HBD 0, PSA 53.09, QED 0.58
Compound (SMILES): CNCCN1CCC(NCc2ccccc2)CC1
InChIKey: QZMUEZAQIMFCPQ-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99873
Assay: Inhibition of PRMT1 (unknown origin)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 247.39, ALogP 1.46, HBA 3, HBD 2, PSA 27.3, QED 0.8
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(F)c1)c1ccc(C(=O)O)cc1
InChIKey: FKXDPPYCCKCVCW-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity at human EP1 receptor
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 414.82, ALogP 4.86, HBA 4, HBD 2, PSA 88.52, QED 0.6
Compound (SMILES): COc1cc(Nc2nccc3nc(-c4c(Cl)cccc4Cl)[nH]c23)ncn1
InChIKey: OANXOEXNBCTCLW-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of TYK2 (unknown origin) assessed as reduction in IL-23 induced STAT3 phosphorylation by cell based ELISA
Measurement: EC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 387.23, ALogP 4.47, HBA 6, HBD 2, PSA 88.61, QED 0.54
Compound (SMILES): C=CC(=O)Nc1cc(Nc2ncc3c(n2)N(C)C(=O)N(c2cc(NC(=O)c4cccc(C(F)(F)F)c4)ccc2C)C3)ccc1C
InChIKey: CJGAHYFMEDSRMU-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Irreversible inhibition of inactive state of wild-type full-length recombinant His-tagged BMX C496S mutant phosphorylation (unknown origin) at tyrosine residue expressed in baculovirus infected SF9 cells preincubated for 30 mins followed by ATP addition measured after 20 mins by Western blot analysis
Measurement: EC50 = 477 nM (pChEMBL 6.320000171661377)
Descriptors: MW 615.62, ALogP 6.81, HBA 6, HBD 3, PSA 119.56, QED 0.2
Compound (SMILES): CC(=O)N1CCc2c(c(N3CCCc4cc(-c5cnn(C)c5)c(Cl)cc43)nn2[C@H]2CCOC2)C1
InChIKey: NYOUQHHVBLJFPS-IBGZPJMESA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Inhibition of Halo-tagged histone H3.3 binding to NanoLuc luciferase conjugated human CBP expressed in HEK293 cells after overnight incubation by BRET assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 481, ALogP 3.89, HBA 7, HBD 0, PSA 68.42, QED 0.57
Compound (SMILES): Cc1cc2nc(S)n(-c3cccc(S(N)(=O)=O)c3)c(=O)c2cc1C
InChIKey: LZSXQZIFFYYUIW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 34.5 nM (pChEMBL 7.460000038146973)
Descriptors: MW 361.45, ALogP 1.94, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): CN(C)c1ccc(-c2c3nc(c(-c4ccc(N(C)C)cc4)c4ccc([nH]4)c(-c4ccc(C(=O)O)cc4)c4nc(c(-c5ccc(C(=O)O)cc5)c5ccc2[nH]5)C=C4)C=C3)cc1
InChIKey: ZHCCIJNKMYSLRS-DKVILZSDSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Binding affinity to recombinant human topoisomerase-1 expressed in baculovirus infected sf9 cells by spectrofluorimetric method
Measurement: Kd = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 788.91, ALogP 10.85, HBA 6, HBD 4, PSA 138.44, QED 0.12
Compound (SMILES): Cc1c(COc2ccc(CN3CCCCC3C(=O)O)cc2Br)cccc1-c1ccccc1
InChIKey: QRXBPPWUGITQLE-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of human PD-1/PDL1 protein-protein interaction
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 494.43, ALogP 6.44, HBA 3, HBD 1, PSA 49.77, QED 0.41
Compound (SMILES): COC(=O)C(C)(C)c1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C)C[C@@H]21
InChIKey: BREPPEDWVZWXBC-HUUCEWRRSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 83.1 nM (pChEMBL 7.079999923706055)
Descriptors: MW 344.45, ALogP 4.45, HBA 4, HBD 1, PSA 55.76, QED 0.64
Compound (SMILES): C[C@@H](c1ccccc1)c1nc(-c2cnc(N)c(-n3nnc4ccccc43)n2)nn1C
InChIKey: DNOHRINNWCXLGD-ZDUSSCGKSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human His6-tagged PI3K p110alpha/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 397.45, ALogP 2.74, HBA 9, HBD 1, PSA 113.22, QED 0.5
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: HPVULTYLDIMYRI-RBKBAHBVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC4R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 1729.03
Compound (SMILES): C=C1CC[C@@](C)(c2cc(Br)c(C)cc2O)[C@H]1C
InChIKey: MVAODKJBZLOXDH-XHDPSFHLSA-N
Target: Probable ATP-dependent RNA helicase DDX17 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92841
Assay: Inhibition of DDX17 (unknown origin) expressed in Escherichia coli BL21(DE3) preincubated for 10 mins followed by ATP addition measured after 120 mins by malachite green dye-based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 295.22, ALogP 4.71, HBA 1, HBD 1, PSA 20.23, QED 0.74
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCC1=NN(C)CCN12
InChIKey: CKZWESXBMQBAAD-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of insulin receptor kinase (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 556.09, ALogP 4.82, HBA 10, HBD 2, PSA 112.05, QED 0.42
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@]2(C)CSC(=N2)c2csc(n2)CNC(=O)C[C@@H](/C=C/CCC(=O)NO)OC1=O
InChIKey: GSYOAHDSQYKHQW-KLPKNRISSA-N
Target: Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9Y618
Assay: Inhibition of full length human C-terminal His-tagged HDAC3/N-terminal GST-tagged NCOR2 (395 to 489 residues) expressed in baculovirus infected Sf9 insect cells using BPS HDAC substrate 3 after 30 mins by fluorescence assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 523.64, ALogP 1.31, HBA 10, HBD 4, PSA 159.08, QED 0.19
Compound (SMILES): CNCCc1cc(C#N)cc(OCc2ccc3c(C)cc(N)nc3c2)c1
InChIKey: QKCPYJJSYKWGHS-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of recombinant mouse macrophage iNOS expressed in Escherichia coli assessed as reduction in nitric oxide production using L-arginine as substrate measured for 5 mins in presence of 10 uM H4B by hemoglobin capture assay
Measurement: Ki = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 346.43, ALogP 3.34, HBA 5, HBD 2, PSA 83.96, QED 0.72
Compound (SMILES): COc1cc2c(cc1OCc1ccccc1)C[N+](C)(C)CC2.[I-]
InChIKey: SPLZMJVWHJTXHL-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 298.41, ALogP 3.41, HBA 2, HBD 0, PSA 18.46, QED 0.81
Compound (SMILES): C=CC(=O)N1CC(OCCn2c(=O)c(-c3c(Cl)c(OC)cc(OC)c3Cl)cc3cnc(NC)nc32)C1
InChIKey: LPQUYUMWALKVKH-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Enzymatic Activity Assay: A Caliper-based kinase assay (Caliper Life Sciences, Hopkinton, Mass.) was used to measure inhibition of FGFR family (FGFR1, FGFR2, FGFR3, FGFR4) kinase activity of a compound of Formula (III). Serial dilutions of test compounds were incubated with either human recombinant FGFR1 (0.5 nM), FGFR2 (0.1 nM, FGFR3 (0.9 nM), or FGFR4 (2 nM), ATP (FGFR1: 100 μM; FGFR2: 75 μM; FGFR3: 120 μM; FGFR4: 250 μM) and a phosphoacceptor peptide substrate FAM-KKKKEEIYFFF-CONH2 (1 μM) at room temperature for 3 h. The reaction was then terminated with EDTA, final concentration 20 mM and the phosphorylated reaction product was quantified on a Caliper LabChip 3000. Percent inhibition was calculated for each compound dilution and the concentration that produced 50% inhibition was calculated.
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 534.4, ALogP 3.24, HBA 9, HBD 1, PSA 107.81, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(Cn2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: RGHISPUDGIWDLN-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 190.5 nM (pChEMBL 6.71999979019165)
Descriptors: MW 392.44, ALogP 2.21, HBA 5, HBD 1, PSA 99.23, QED 0.58
Compound (SMILES): Cc1cccc(S(=O)(=O)NCCCCN2CC=C(c3c(C)[nH]c4ccc(Cl)cc34)CC2)c1
InChIKey: FFITVORVMLXMEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6 receptor expressed in CHO-K1 cell membranes after 60 mins by scintillation counting
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 472.05, ALogP 5.29, HBA 3, HBD 2, PSA 65.2, QED 0.44
Compound (SMILES): NC(=O)c1cccc(CCN(CC[C@H](N)C(=O)O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1
InChIKey: LPHXYQMWXFEKNM-ARTPSBNFSA-N
Target: Nicotinamide N-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P40261
Assay: Inhibition of full-length human N-terminal TEV cleavage site NNMT (1 to 270 residues) expressed in Escherichia coli BL21-CodonPlus(DE3)-RIPL cells using nicotinamide as substrate preincubated for 10 mins in presence of AdoMet followed by substrate addition by fluorescence based SAHH-coupled assay
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 514.54, ALogP -1.53, HBA 12, HBD 6, PSA 228.96, QED 0.17
Compound (SMILES): O=c1[nH]c(SCc2ccc(-c3ccc(S(=O)(=O)NCCO)cc3)cc2)nc2c1CCC2
InChIKey: JRZSRMXZQHPNOV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of recombinant human MMP1 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 457.58, ALogP 2.49, HBA 6, HBD 3, PSA 112.15, QED 0.35
Compound (SMILES): Cc1n[nH]c2ccc(-c3cc(N[C@@H](CO)c4ccccc4)cnc3-c3cccc(O)c3)cc12
InChIKey: PQMJXZUWJZKZJJ-SANMLTNESA-N
Target: Fibroblast growth factor receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22607
Assay: Inhibition of recombinant human FGFR3 using poly (Glu,Tyr) 4:1 as substrate after 60 mins by ELISA
Measurement: IC50 = 433.8 nM (pChEMBL 6.360000133514404)
Descriptors: MW 436.52, ALogP 5.45, HBA 5, HBD 4, PSA 94.06, QED 0.28
Compound (SMILES): CCCCCCCCCCCCCC(=O)N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](OP(=O)(O)O)[C@@H]1OC(=O)CCCCCCCCCCCCC
InChIKey: UFQANGSGZMHVKD-BNNJPYFFSA-N
Target: Toll-like receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O00206
Assay: Antagonist activity at human TLR4 expressed in mouse RAW blue cells assessed as inhibition of LPS-induced NF-kappaB activation-mediated SEAP production preincubated for 30 mins followed by LPS addition measured after 16 hrs by NF-kappaB reporter gene assay
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 759.85, ALogP 7.09, HBA 9, HBD 6, PSA 218.38, QED 0.02
Compound (SMILES): CCS(=O)(=O)C[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: QKRVRGHJGFIDQA-PHIMTYICSA-N
Target: JAK1/TYK2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P29597
Assay: Inhibition of JAK1/TYK2 in human whole blood assessed as reduction in IFNalpha induced STAT3 phosphorylation preincubated for 45 mins followed by IFNalpha addition measured after 15 mins by flow cytometric analysis
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 308.41, ALogP 1.61, HBA 5, HBD 1, PSA 78.95, QED 0.91
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: YTOWLROLAIKBEN-XDJIWRSTSA-N
Target: Neuromedin-U receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BZ39
Assay: Agonist activity at mouse NMUR2 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.088 nM (pChEMBL 10.0600004196167)
Descriptors: MW 1168.37
Compound (SMILES): Nc1ncc(-c2cn3c4c(nc3c(N3CCOCC3)n2)CCN(S(=O)(=O)C2CC2)C4)cn1
InChIKey: OSLFCACESYNQKT-UHFFFAOYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P42336
Assay: Inhibition of recombinant human N-terminal His-tagged p110alpha/p85alpha expressed in Spodoptera frugiperda insect cells using PIP2 as substrate by HTRF assay
Measurement: Ki = 7.65 nM (pChEMBL 8.119999885559082)
Descriptors: MW 456.53, ALogP 0.46, HBA 10, HBD 1, PSA 131.84, QED 0.59
Compound (SMILES): O=C1CCc2ccc(OCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: UNMHAMCGLXBCKS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using kynuramine as substrate after 30 mins by fluorescence assay
Measurement: IC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 380.49, ALogP 2.95, HBA 5, HBD 1, PSA 57.7, QED 0.75
Compound (SMILES): Cc1cc([C@](C)(O)C#Cc2cc3c(cc2F)OCCn2cc(C(N)=O)nc2-3)no1
InChIKey: NIKCYGIZNVHYMC-HXUWFJFHSA-N
Target: Transcription factor p65 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04206
Assay: Inhibition of TNF-alpha-stimulated RELA translocation from cytoplasm to nucleus in human HeLa cells preincubated for 4.5 hrs followed by TNF-alpha stimulation measured after 30 mins
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 396.38, ALogP 1.74, HBA 7, HBD 2, PSA 116.4, QED 0.64
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CO)C(N)=O
InChIKey: PTXZJQPNDJVLBY-GKRXLOLXSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Agonist activity at human glucagon receptor expressed in HEK293 cells assessed as induction of cAMP accumulation incubated for 30 mins by HTRF assay
Measurement: EC50 = 0.0286 nM (pChEMBL 10.539999961853027)
Descriptors: MW 4217.61
Compound (SMILES): C=CC(=O)Nc1ccc(OC)c(Nc2cc(-c3[nH]c(SC)nc3-c3ccc(F)cc3)ccn2)c1
InChIKey: KCECKKYASSKRNU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type human EGFR expressed in Sf9 insect cells in presence of ATP measured by HTRF assay
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 475.55, ALogP 5.88, HBA 6, HBD 3, PSA 91.93, QED 0.22
Compound (SMILES): CCCNS(=O)(=O)N[C@H]1C[C@@H](N(C)c2ncnc3[nH]ccc23)C1
InChIKey: PBCPCGWENMPQPZ-PHIMTYICSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of recombinant human JAK3 using FITC-KGGEEEEYFELVKK as substrate in presence of 1 mM ATP by mobility shift assay
Measurement: IC50 >= 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 338.44, ALogP 0.76, HBA 5, HBD 3, PSA 103.01, QED 0.69
Compound (SMILES): COc1cccc2c(=O)n(-c3cccc(S(N)(=O)=O)c3)c(S)nc12
InChIKey: ULHPBQGQKSWVTD-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 15.6 nM (pChEMBL 7.809999942779541)
Descriptors: MW 363.42, ALogP 1.33, HBA 7, HBD 2, PSA 104.28, QED 0.54
Compound (SMILES): COc1ccc2ncc(-c3cccc(C(F)(F)F)c3)n2n1
InChIKey: UIQXQUINYXMORH-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 293.25, ALogP 3.42, HBA 4, HBD 0, PSA 39.42, QED 0.73
Compound (SMILES): Cc1ccc2c(N[C@H]3c4ccc(F)c(O)c4[C@H](C)C[C@]3(O)C(F)(F)F)cccc2n1
InChIKey: ZMTPDHABBWHKPP-FAORDRHVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transrepression activity at glucocorticoid receptorin human HeLa cells assessed as inhibition of TPA-induced collagenase promoter activity by luciferase reporter gene assay
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.41, ALogP 5.34, HBA 4, HBD 3, PSA 65.38, QED 0.49
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccc(Br)nc2-n2nccn2)C1
InChIKey: KBPPQZHPJZSYAJ-CZUORRHYSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.34, ALogP 3.07, HBA 8, HBD 0, PSA 109.82, QED 0.53
Compound (SMILES): CCCn1c(=O)c2[nH]c(-c3cnn(CC4CCN(c5ccc(OC(F)(F)F)cc5)C4=O)c3)nc2n(CCC)c1=O
InChIKey: NRRYCEINQLPTLE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2b expressed in HEK293 cells assessed as inhibition of NECA-induced cAMP level preincubated for 15 mins followed by NECA stimulation for 15 mins by HTRF assay
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 559.55, ALogP 3.52, HBA 9, HBD 1, PSA 120.04, QED 0.34
Compound (SMILES): c1csc(SSc2nccs2)n1
InChIKey: MZIWZDMEFARRSI-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Covalent inhibition of FBPase WT (unknown origin) measured 15 to 45 mins by UV-visible spectrometry analysis
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 232.38, ALogP 3.4, HBA 6, HBD 0, PSA 25.78, QED 0.76
Compound (SMILES): COc1ccc(-c2cn3c(=O)n(-c4ccccc4)nc3c(=O)[nH]2)cc1
InChIKey: BFBWMNRNXWQASW-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 334.34, ALogP 1.85, HBA 6, HBD 1, PSA 81.39, QED 0.62
Compound (SMILES): CCCCCC[C@@]1(C)C(=O)O[C@H]1C(=O)NCCCC[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIKey: RHBCOPQZNTWDSX-SMYCIYKASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 20S proteasome in human red blood cells pretreated for 20 mins followed by Suc-Leu-Leu-Val-Tyr-AMC substrate addition by fluorescence assay
Measurement: IC50 = 3390 nM (pChEMBL 5.46999979019165)
Descriptors: MW 637.77, ALogP 4.72, HBA 8, HBD 3, PSA 149.13, QED 0.11
Compound (SMILES): COc1cc(OC(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)ccc1-c1ccccc1
InChIKey: KSBOWCQXLJULOX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human CB1 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 20 mins by HTRF assay
Measurement: EC50 = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 528.48, ALogP 6.36, HBA 5, HBD 1, PSA 54.04, QED 0.33
Compound (SMILES): O=C(CCc1nc2ccccc2c(=O)[nH]1)Nc1ccc(C(=O)Nc2cccc3cccnc23)cc1
InChIKey: HILQRGHXDPSDBM-UHFFFAOYSA-N
Target: Protein mono-ADP-ribosyltransferase PARP3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6F1
Assay: Inhibition of PARP3 (unknown origin)
Measurement: IC50 = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 463.5, ALogP 4.29, HBA 5, HBD 3, PSA 116.84, QED 0.35
Compound (SMILES): COc1cc(CNC(=O)C#Cc2cn(Cc3ccc(S(=O)(=O)NC(C)(C)C)cc3)c(=O)[nH]c2=O)ccc1F
InChIKey: OKJQKYSMNUJIEF-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of C-terminal tagged human recombinant MMP13 catalytic domain expressed in Escherichia coli using (5-FAM/QX) FRET peptide as substrate by fluorescence assay
Measurement: IC50 = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 542.59, ALogP 1.48, HBA 7, HBD 3, PSA 139.36, QED 0.39
Compound (SMILES): COc1cc2ncnc(-n3nc(Nc4ccc(OC5CCCN(C)C5)cc4)nc3N)c2cc1OC
InChIKey: PCYJKTXTSLEFDF-UHFFFAOYSA-N
Target: Tyrosine-protein kinase receptor UFO (SINGLE PROTEIN), Homo sapiens
UniProt: P30530
Assay: PHOSPHO-AKT IN-CELL WESTERN ASSAY: The resulting chemiluminescence was read with a Luminomitor within 10 minutes to minimize changes in signal intensity. After reading the chemiluminescence, the cells were washed 1× with wash buffer and 1× with PBS by plate washer. The plate was tapped onto paper towels to remove excess liquid from wells and air-dried at ambient temperature for 5 minutes.
Measurement: IC50 < 1000 nM (pChEMBL 6)
Descriptors: MW 476.54, ALogP 3.03, HBA 11, HBD 2, PSA 125.47, QED 0.41
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccn3ncc(C=O)c3c2)CC1
InChIKey: NXGXODYDGLKSAM-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 408.5, ALogP 3.14, HBA 7, HBD 0, PSA 59.31, QED 0.4
Compound (SMILES): CC[C@H](CO)NC(=O)c1cccc(-c2cnc3ccc(N[C@@H](CC)CO)nn23)c1
InChIKey: KCXBBJNHGRCSQQ-DLBZAZTESA-N
Target: Dual specificity protein kinase CLK1 (SINGLE PROTEIN), Mus musculus
UniProt: P22518
Assay: Inhibition of GST tagged recombinant mouse CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 397.48, ALogP 2.08, HBA 7, HBD 4, PSA 111.78, QED 0.44
Compound (SMILES): COC1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIKey: HYNBNUYQTQIHJK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Displacement of [125I]KX1 from PARP1 in human OVCAR-8 cells incubated for 1 hr by wizard gamma counter analysis
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 395.43, ALogP 2.9, HBA 4, HBD 1, PSA 75.29, QED 0.74
Compound (SMILES): O=c1[nH]c(-c2ccccc2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: IKFBJGHQHMCZLK-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 304.31, ALogP 1.84, HBA 5, HBD 1, PSA 72.16, QED 0.61
Compound (SMILES): Cc1c([C@@H](O)CN2CCC3(CC2)CCN(c2ccc(S(C)(=O)=O)cn2)C3)ccc2c1COC2=O
InChIKey: MNRNPWKNUOBWBG-QFIPXVFZSA-N
Target: ATP-sensitive inward rectifier potassium channel 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48048
Assay: Inhibition of human ROMK expressed in CHO cells at -70 mV holding potential after 6 mins by whole cell patch clamp Qpatch method
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 485.61, ALogP 2.49, HBA 8, HBD 1, PSA 100.04, QED 0.65
Compound (SMILES): Cc1nn(-c2cncc([C@](C)(O)C(F)(F)F)c2)c2ccccc12
InChIKey: QZDITHIIKPAORB-HNNXBMFYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human CYP17 expressed in African green monkey COS7 cells using 17-hydroxypregnenolone as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by EIA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.3, ALogP 3.5, HBA 4, HBD 1, PSA 50.94, QED 0.79
Compound (SMILES): COc1cc2c(cc1OC)C(c1ccc(Cl)cc1)N(C(=O)c1ccc(S(N)(=O)=O)cc1)CC2
InChIKey: CGZLPKZNOXLMPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 91.4 nM (pChEMBL 7.039999961853027)
Descriptors: MW 486.98, ALogP 3.79, HBA 5, HBD 1, PSA 98.93, QED 0.59
Compound (SMILES): Nc1nc(-c2cccc(OCc3ccccc3)c2)cn2c(=O)n(-c3ccccc3)nc12
InChIKey: NIPHRKILHOHGBM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine receptor A2B expressed in CHO cell membranes assessed as inhibition of NECA-induced increase of cAMP accumulation preincubated for 10 mins followed by NECA addition measured after 10 mins by GloSensor cAMP assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 409.45, ALogP 3.71, HBA 7, HBD 1, PSA 87.44, QED 0.48
Compound (SMILES): Cc1nc(N)nc(N2CCC[C@H]2c2nc3cccc(C#CCCCC(=O)N4CCCC4)c3c(=O)n2-c2ccccc2)c1C#N
InChIKey: ICRGISWWFWOAFM-NDEPHWFRSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin) using PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 586.7, ALogP 4.42, HBA 9, HBD 1, PSA 134.03, QED 0.26
Compound (SMILES): CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCc5cccc(Cl)c5)nc(Cl)nc43)[C@H](O)[C@@H]2O)n1
InChIKey: JVDFTJZTGYGKHA-MOROJQBDSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Agonist activity at recombinant human adenosine A1 receptor expressed in CHO cell membranes assessed as inhibition of forskolin-stimulated adenylyl cyclase activity after 10 mins in presence of [alpha-32P]ATP
Measurement: EC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 492.33, ALogP 1.74, HBA 12, HBD 3, PSA 148.92, QED 0.34
Compound (SMILES): O=c1[nH]c(CN2CCCC2)nc2cc(-c3cn[nH]c3)sc12
InChIKey: OFPLMRKDJFHRSH-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of Cdc7 in human HeLa cells assessed as reduction in MCM2 phosphorylation at ser40 residues after 7 hrs by Western blot analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.37, ALogP 1.97, HBA 5, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): C[C@@]1(c2cc(CNC3(C(F)(F)F)CC3)c(F)cc2F)CCSC(N)=N1
InChIKey: XKONRMXLBXCJAM-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes using dextromethorphan as substrate
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 379.4, ALogP 3.82, HBA 4, HBD 2, PSA 50.41, QED 0.78
Compound (SMILES): O[C@@H]1[C@H](O)[C@@H](CCl)O[C@H]1n1cnc2c(Nc3ccc(Cl)cc3F)ncnc21
InChIKey: DQQRUZXAWKTVAO-XNIJJKJLSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]HEMADO from recombinant human adenosine A3 receptor expressed in CHO cell membranes after 3 hrs
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 414.22, ALogP 2.22, HBA 8, HBD 3, PSA 105.32, QED 0.56
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCn3ccnc3)cc1OC2(C)C
InChIKey: WJRVVIKOSPKUCK-WOJBJXKFSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 438.57, ALogP 5.11, HBA 6, HBD 1, PSA 73.58, QED 0.39
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cn(C)c5ccccc45)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: FOYVLGNZQPYXSS-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 2206 nM (pChEMBL 5.659999847412109)
Descriptors: MW 537.67, ALogP 5.6, HBA 7, HBD 3, PSA 90.45, QED 0.2
Compound (SMILES): C=CC(=O)Nc1cc(-n2c(=O)ccc3cnc4ccc(-c5cnn(C)c5)cc4c32)ccc1C
InChIKey: VUDJPBPVCUEFHU-UHFFFAOYSA-N
Target: Cytoplasmic tyrosine-protein kinase BMX (SINGLE PROTEIN), Homo sapiens
UniProt: P51813
Assay: Inhibition of recombinant full length His-tagged human BMX expressed in baculovirus expression system using poly (4:1 Glu, Tyr) as substrate preincubated for 1 hr followed by substrate addition measured after 1 hr by ADP-glo assay
Measurement: IC50 = 8.16 nM (pChEMBL 8.09000015258789)
Descriptors: MW 435.49, ALogP 4.37, HBA 6, HBD 1, PSA 81.81, QED 0.34
Compound (SMILES): CCN(C)C(=O)Oc1cc(OC(=O)N(C)CC)cc(C(O)CNC(C)(C)CC)c1.Cl
InChIKey: OXLMGEHERDARNL-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE using S-butyrylthiocholine iodide as substrate preincubated for 60 mins followed by substrate addition measured after 5 mins by Ellman's method
Measurement: IC50 = 7.12 nM (pChEMBL 8.149999618530273)
Descriptors: MW 409.53, ALogP 3.4, HBA 6, HBD 2, PSA 91.34, QED 0.65
Compound (SMILES): CCN1CCN(c2ccc(Nc3ncc(F)c(-c4sc(NC5CCCC5)nc4C)n3)nc2)CC1
InChIKey: UVEBMCRIHHZDFG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 482.63, ALogP 4.68, HBA 9, HBD 2, PSA 82.1, QED 0.5
Compound (SMILES): C[C@H](Nc1nc(N)nc(N)c1Cl)c1nc2cccc(F)c2c(=O)n1-c1cc[nH]n1
InChIKey: BJUKZWFZIWUDAU-ZETCQYMHSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of human full length PI3Kgamma using PIP2/ATP as substrate after 30 mins by TR-FRET assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 415.82, ALogP 2.03, HBA 9, HBD 4, PSA 153.42, QED 0.39
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(CC(=O)OCCCCC#N)cc1OC2(C)C
InChIKey: PILCYBQINBJYBH-QZTJIDSGSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55,940 from CB1 receptor in rat brain membranes by scintillation counting method
Measurement: Ki = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 383.49, ALogP 4.78, HBA 5, HBD 1, PSA 79.55, QED 0.43
Compound (SMILES): C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4ccc(N(C)C)cc4)ccc23)c(OC)cc1N(C)CCN(C)C
InChIKey: CGTKMBSZFMJTQF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell viability after 96 hrs by CellTiterGlo assay
Measurement: EC50 = 1411 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.67, ALogP 5.17, HBA 7, HBD 3, PSA 88.76, QED 0.23
Compound (SMILES): CNC(=O)[C@H](NC(=O)c1ccc(-c2ccc(CSc3nc4c(c(=O)[nH]3)CCC4)c(F)c2)o1)C(C)C
InChIKey: NWCGLZSPRJCLHZ-OAQYLSRUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of recombinant human MMP2 expressed in mouse NSO cells using fTHP-15 as substrate preincubated for 30 mins followed by substrate addition measured immediately by fluorescence assay
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 498.58, ALogP 3.45, HBA 6, HBD 3, PSA 117.09, QED 0.32
Compound (SMILES): Nc1n[nH]c(N2CCN(C(=O)COc3ccc(Br)cc3)CC2)n1
InChIKey: RDNDKGXDUZBRES-UHFFFAOYSA-N
Target: Chitotriosidase-1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9D7Q1
Assay: Inhibition of mouse recombinant full length C-terminal His-tagged chitotriosidase expressed in CHO-K1 cells using 4-methylumbelliferyl-beta-D-N,N',N\"\"-triacetylchitotrioside as substrate after 60 mins by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 381.23, ALogP 0.88, HBA 6, HBD 2, PSA 100.37, QED 0.82
Compound (SMILES): N[C@@H](COP(=O)(O)OCCCOC(=O)CCc1ccccc1OCc1cccc(Oc2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c1)C(=O)O
InChIKey: SFUWCHBGSJJQIG-QNGWXLTQSA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UPC5
Assay: Agonist activity at human GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/chimeric Galphaq/i1 assessed as induction of AP-TGFalpha release after 1 hr
Measurement: EC50 = 40.74 nM (pChEMBL 7.389999866485596)
Descriptors: MW 725.73, ALogP 7.8, HBA 9, HBD 3, PSA 163.84, QED 0.04
Compound (SMILES): COCCN1C(=O)c2cc(-c3nc(Nc4ccnn4C)ncc3C)cn2C[C@@H]1C
InChIKey: MLMCYOUMLZXVEE-AWEZNQCLSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) in the presence of 1 mM ATP
Measurement: IC50 < 0.3 nM (pChEMBL 9.52299976348877)
Descriptors: MW 395.47, ALogP 2.22, HBA 8, HBD 1, PSA 90.1, QED 0.69
Compound (SMILES): C=CC(=O)Nc1cccc(Cl)c1Nc1ncc(OCc2cc(OC)ccc2Cl)cn1
InChIKey: XHEPTIGJPNDFRM-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22455
Assay: Inhibition of His-tagged cytoplasmic recombinant human FGFR4 (781 to 1338 residues) expressed in baculovirus expression system using Tyr 4 peptide as substrate incubated for 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 445.31, ALogP 5.24, HBA 6, HBD 2, PSA 85.37, QED 0.46
Compound (SMILES): CC1(C)CCC(NC/C=C/CN(C[C@H]2Cc3ccccc3CN2)[C@H]2CCCc3cccnc32)CC1
InChIKey: DZNHRLXBJDORJM-HWPOCXGGSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Agonist activity at CXCR4 in human CCRF-CEM cells assessed as induction of Ca2+ flux measured for 90 secs by calcium dye-based fluorescence assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.72, ALogP 5.59, HBA 4, HBD 2, PSA 40.19, QED 0.49
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: NMIKIOBZRLWTII-ASFXGQTKSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse melanocortin receptor 3 expressed in HEK293 cells assessed as increase in cAMP accumulation after 2 hrs by AlphaScreen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 992.15, ALogP -0.23, HBA 10, HBD 10, PSA 314.42, QED 0.06
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)Nc2cc([N+](=O)[O-])ccc2F)cc1
InChIKey: JEHXRLMKUSFGEY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins prior to testing measured for 10 to 100 secs by phenol red-based stopped-flow CO2 hydration assay
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 354.32, ALogP 2.03, HBA 5, HBD 3, PSA 144.43, QED 0.57
Compound (SMILES): CN1CCN(c2ccc(-c3cc4c(Cl)cc(C(N)=O)nc4n3C)cc2)CC1
InChIKey: ZHUIPHDJCHSZFK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) assessed as reduction in full length human BAD phosphorylation at Ser112 residues by TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 383.88, ALogP 2.74, HBA 5, HBD 1, PSA 67.39, QED 0.75
Compound (SMILES): Oc1ccc2c(c1)C13CCN(CC4CC4)C(C2)C12CCC1C3[C@@H](CN1CC1CCCCC1)C2
InChIKey: DLEYHYPAZXRWKY-SWBXKLIHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human recombinant MOR expressed in CHO cells assessed as cAMP accumulation
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 446.68, ALogP 5.35, HBA 3, HBD 1, PSA 26.71, QED 0.68
Compound (SMILES): Cc1ccc(CNc2nc(N)nc3[nH]c4cc(C)c(O)cc4c23)cc1
InChIKey: ITNDOQQPJSLLLO-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of MEK1 (unknown origin)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.4, ALogP 3.63, HBA 5, HBD 4, PSA 99.85, QED 0.46
Compound (SMILES): Cc1c(C#N)ccnc1O[C@@H]1CC[C@@H](C)N(C(=O)c2ccncc2-c2ccccc2)C1
InChIKey: ULVHKKXUBBTJCS-DYESRHJHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as reduction in orexin A-induced calcium flux preincubated followed by orexin A addition by FLIPR assays
Measurement: IC50 = 4446 nM (pChEMBL 5.349999904632568)
Descriptors: MW 412.49, ALogP 4.4, HBA 5, HBD 0, PSA 79.11, QED 0.63
Compound (SMILES): CCCc1cc(OC(=O)c2c(O)cc(OC(=O)c3c(O)cc(O)cc3CCC)cc2CCC)cc(O)c1C(=O)O
InChIKey: PABQFZVSLPCEQH-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP (unknown origin) using p-nitrophenyl phosphate substrate incubated for 30 mins
Measurement: IC50 = 17680 nM (pChEMBL 4.75)
Descriptors: MW 552.58, ALogP 5.5, HBA 9, HBD 5, PSA 170.82, QED 0.15
Compound (SMILES): CCCC1CCN(CCCN2C(=O)CCc3ccccc32)CC1
InChIKey: KRBNQAMCSOMKIU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 314.47, ALogP 3.87, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): C=CCOc1ccc(F)cc1[C@H]1C[C@@H]1CNC.Cl
InChIKey: QRQZMAWIKQATIK-IYJPBCIQSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5-HT2A receptor expressed in Flp-IN HEK293 cells assessed as induction of calcium flux measured every second for 5 mins by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 235.3, ALogP 2.71, HBA 2, HBD 1, PSA 21.26, QED 0.77
Compound (SMILES): COC(=O)c1c(O)cc(O)c(C(=O)OC)c1CCc1nccn1Cc1ccccc1
InChIKey: RQHNBYGWOOLLIS-UHFFFAOYSA-N
Target: Endoplasmin (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P41148
Assay: Displacement of FITC-geldanamycin from full length dog GRP94 at 277 K after 5 hrs by fluorescence polarization assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 410.43, ALogP 2.7, HBA 8, HBD 2, PSA 110.88, QED 0.58
Compound (SMILES): c1ccc(-c2ccnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)n2)cc1
InChIKey: WFICFPATVCYBBX-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 335.41, ALogP 2.41, HBA 6, HBD 1, PSA 62.64, QED 0.91
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: VHZUXXIKZIQBLB-BMRXBMFVSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC5R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: IC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 1709.08
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2ccc3ccnn3c2)CC1
InChIKey: VIESVSSRMWPJQT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 380.49, ALogP 3.32, HBA 6, HBD 0, PSA 42.24, QED 0.56
Compound (SMILES): CCc1nc2ccc(N3CCN(CC(=O)N4CC(O)C4)CC3)cn2c1N(C)c1nc(-c2ccc(F)cc2)cs1
InChIKey: KFLNXTSMXZGUQO-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Biochemical Assay: TABLE VI: (UniProtKB/SwissProt Sequence ref Q13822) biochemical assay using the fluorogenic autotaxin substrate FS-3 as substrate. FS-3 is a doubly labeled analog of LPC wherein the fluorophore is quenched through intramolecular energy transfer. Without hENPP2, the emission of the probe is quenched. If the substrate is hydrolyzed by hENPP2, the emission of the probe is not quenched anymore resulting in a fluorescence increase. Inhibition of hENPP2 by compounds will result in a decrease of the signal.10 μL of a dilution series of compound, starting from 20 μM highest concentration, 1/5 dilution, is added to the wells. hENPP2 is used at a final concentration of 0.4 μg/mL or 0.64 μg/mL (it will be appreciated by the skilled person that the potency read out is independent of the enzyme concentration). The enzyme is diluted in 50 mM Tris-HCl pH 8.0, 250 mM NaCl, 5 mM KCl, 1 mM MgCl2, 1 mM CaCl2, 0.1% fatty acid free BSA in a total volume of 20 μL. Enzyme mixture is added to compounds and the resulting mixture is incubated for 30 min at room temperature under shaking. The reaction is started by the addition of 20 μL of 0.75 μM FS-3 diluted in the same buffer as described above and the mixture is incubated at 30° C. for 30 min. Fluorescence is read on the Envision (Excitation 485 nm, emission 520 nM).
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 549.68, ALogP 3.25, HBA 9, HBD 1, PSA 80.45, QED 0.38
Compound (SMILES): Cc1nc(NC2CCCC2)sc1-c1ccnc(Nc2ccc(N3CCCNCC3)cn2)n1
InChIKey: LICJOAWXMPKZSX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06493
Assay: Inhibition of CDK1/cyclin B (unknown origin) in presence of [gamma-33P]-ATP by KINOMEscan assay
Measurement: Ki = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 450.62, ALogP 4.2, HBA 9, HBD 3, PSA 90.89, QED 0.51
Compound (SMILES): O=C(c1cc(F)cc(Cl)c1)N1CCn2nc(-c3ccc(F)cn3)cc2C1
InChIKey: PAVOURBCAONWKJ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19 in human liver microsomes using (S)-mephenytoin as substrate after 10 mins in presence of NADPH by LC/MS/MS analysis
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 374.78, ALogP 3.53, HBA 4, HBD 0, PSA 51.02, QED 0.69
Compound (SMILES): Cc1cc2c(cc1N1C(=O)c3cccc4cccc(c34)C1=O)n(C)c(=O)n2C
InChIKey: WNTOXMAGPDYDCR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human BRD4 BD1 (67 to 152 residues) preincubated for 15 mins followed by addition of C-terminal biotinylated synthetic K5,8,12,16 tetra-acetylated histone H4 (1 to 20 residues) peptide as substrate measured after 1 hr by TR-FRET assay
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 371.4, ALogP 3.14, HBA 5, HBD 0, PSA 64.31, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)/C=C/c2ccc(F)cc2)cc1
InChIKey: HDERIKLIIVCLTR-XCVCLJGOSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human recombinant carbonic anhydrase-12 preincubated for 10 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 35.5 nM (pChEMBL 7.449999809265137)
Descriptors: MW 320.35, ALogP 2.12, HBA 3, HBD 2, PSA 89.26, QED 0.85
Compound (SMILES): CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(-c4ccc(F)nc4)cc23)CC[C@]1(C)N
InChIKey: OWNKWOSRGVLIAO-IERDGZPVSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of GST-tagged JAK2 (unknown origin) after 3 hrs by Caliper assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 396.47, ALogP 2.95, HBA 6, HBD 3, PSA 111.33, QED 0.59
Compound (SMILES): Cc1cccc(OCCC2CCOC3(CCN(Cc4ccc(COc5ccc(CCC(=O)O)cc5)cc4)CC3)C2)n1.Cl.Cl
InChIKey: PFVOIQQWQMCDAF-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo-8 dye based FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 558.72, ALogP 6.22, HBA 6, HBD 1, PSA 81.12, QED 0.28
Compound (SMILES): c1cnc2cnc(NC3=NC[C@@]4(CN5CCC4CC5)O3)cc2c1
InChIKey: KAVBQMQVSKLSPO-KRWDZBQOSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Agonist activity at alpha3beta4 nAChR (unknown origin) assessed as increase in calcium influx measured for 2 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.37, ALogP 1.89, HBA 6, HBD 1, PSA 62.64, QED 0.87
Compound (SMILES): CCCN(CCCCOc1ccn2ncc(/C=N\O)c2c1)[C@H]1CCc2c(O)cccc2C1
InChIKey: MWAPGIGSNBMUAD-CCPXZDFDSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine D3 receptor expressed in CHO cell membranes after 2 hrs by scintillation counting analysis
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 436.56, ALogP 4.28, HBA 7, HBD 2, PSA 82.59, QED 0.21
Compound (SMILES): C[C@@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)C[C@H](C)O1
InChIKey: ATUUNJCZCOMUKD-OKILXGFUSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q5S006
Assay: Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells using LRRKtide as substrate in presence of ATP by incubated for 1 hr TR-FRET based ADAPTA assay
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.46, ALogP 3.56, HBA 6, HBD 1, PSA 76.16, QED 0.75
Compound (SMILES): COc1n[nH]c2ncc(C#Cc3c(F)ccc(NS(=O)(=O)c4cccc(C#N)c4)c3F)cc12
InChIKey: NZJCXRPMZJGVCC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 20 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYL2
Assay: Binding affinity to partial length human ZAK expressed in Escherichia coli BL21 by active-site-dependent competition assay
Measurement: Kd = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 465.44, ALogP 3.32, HBA 6, HBD 2, PSA 120.76, QED 0.45