lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(C)c4)nn3)[C@H]2O)cc1
InChIKey: YMMGKBVLXHTWGR-CTWRKMMKSA-N
Target: Galectin-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P17931
Assay: Displacement of 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxybenzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside from human galectin-3 expressed in Escherichia coli BL21(DE3) by competitive fluorescence polarization assay
Measurement: Kd = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 445.52, ALogP 2.47, HBA 8, HBD 3, PSA 100.63, QED 0.55
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](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]1CCC(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](C)C(=O)N1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: DJFSCGLKTIVYJS-YFYNTMKYSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Displacement of [125I]-GLP (7 to 36 residues) from human GLP1R expressed in CHO cell membranes incubated for 30 mins measured after 10 hrs by scintillation proximity assay
Measurement: Ki > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 3336.72
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1OC1CCC(F)(F)CC1
InChIKey: GATGIYWOEVHPEG-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal His6-tagged BRD4 BD1-BD2 (57 to 550 residues) expressed in EScherichia coli BL21(DE3) after 1 hr by Alexa-647-conjugated probe based TR-FRET assay
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 470.54, ALogP 4.17, HBA 6, HBD 1, PSA 86.63, QED 0.63
Compound (SMILES): COc1cc(O)c2c(c1)CCC[C@H](O)[C@H](O)[C@H](O)CCC[C@H](C)OC2=O
InChIKey: HYCPRQNIJVWILD-ZJQCNOOHSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate in presence of [gamma-33P]-ATP by scintillation counting method
Measurement: IC50 = 1785 nM (pChEMBL 5.75)
Descriptors: MW 368.43, ALogP 1.54, HBA 7, HBD 4, PSA 116.45, QED 0.56
Compound (SMILES): CCOC(=O)/C=C/c1ccc(OCCCCCCN(CC)CC)c(OC)c1
InChIKey: PQAFELCHIANEDB-FYWRMAATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine iodide as substrate after 25 mins by Ellmann method
Measurement: IC50 = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 377.53, ALogP 4.55, HBA 5, HBD 0, PSA 48, QED 0.27
Compound (SMILES): Cc1nc2n(c(=O)c1CCN(Cc1ccc3c(c1)OCO3)c1nc(C#N)ncc1F)CCCC2
InChIKey: JKJHFRUTCOTYHF-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human Cathepsin L by fluorescence assay based Cheng-Prusoff equation analysis
Measurement: Ki = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 462.49, ALogP 2.67, HBA 9, HBD 0, PSA 106.16, QED 0.55
Compound (SMILES): NC(c1cccc([N+](=O)[O-])c1)P(=O)(O)CC[C@H](N)C(=O)O
InChIKey: HICWROXXJFGAGC-RGURZIINSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as [3H]inositol phosphate accumulation after 30 mins by scintillation and luminescence counting method
Measurement: EC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 317.24, ALogP 0.62, HBA 6, HBD 4, PSA 169.78, QED 0.32
Compound (SMILES): O=[N+]([O-])OCCCOc1ccc(Nc2ncnc3c2cnn3-c2ccc(Br)cc2)cc1
InChIKey: SUZAKYRBQSZOPB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR (unknown origin)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.3, ALogP 4.3, HBA 9, HBD 1, PSA 117.23, QED 0.21
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(OCC2NCCC=C2c2ccc(F)cc2)cc1F
InChIKey: FRSXXIMEYBCQAW-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in CHO-K1 cells at -120 mV holding potential incubated over 5 mins measured at 15 secs interval by Qpatch clamp assay
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 497.98, ALogP 4.7, HBA 6, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): O=C1CCc2ccc(OCCCCCCN3CCN(c4ccccn4)CC3)cc2N1
InChIKey: QXHNWIXSJYHTMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 408.55, ALogP 3.73, HBA 5, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): Cc1c(C(=O)N[C@@H]2CCCC[C@@H]2N(C)C)nc(-c2ccc(Cl)cc2Cl)n1-c1ccc(OS(=O)(=O)CCC(F)(F)F)cc1
InChIKey: XPOQHERFYBCSRZ-RPWUZVMVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1 receptor expressed in beta-galactosidase expressing CHOK1 cell membranes after 60 mins by scintillation spectrometry
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 647.55, ALogP 6.42, HBA 7, HBD 1, PSA 93.53, QED 0.27
Compound (SMILES): O=C(c1ccccc1)N1CCc2oc(-c3ccc(Cl)cn3)nc2C1
InChIKey: NUNJYRYJNBEYPH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Negative allosteric modulation of human recombinant mGluR5 expressed in HEK293 cells assessed as inhibition of glutamate-induced calcium mobilization preincubated for 2 mins followed glutamate addition measured by fluorescence assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 339.78, ALogP 3.59, HBA 4, HBD 0, PSA 59.23, QED 0.72
Compound (SMILES): Cc1cccc([C@@H](C)Oc2cc3oc(=O)n(CCC(=O)O)c3cc2Cl)n1.NC(CO)(CO)CO
InChIKey: INZZWVUFFAHFNV-RFVHGSKJSA-N
Target: Kynurenine 3-monooxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: O15229
Assay: Inhibition of full length human GST-tagged KMO expressed in baculovirus infected Sf9 insect cell membranes using kynurenine as substrate measured after 1 hr by RapidFire high-throughput mass spectrometric analysis
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 376.8, ALogP 3.57, HBA 6, HBD 1, PSA 94.56, QED 0.71
Compound (SMILES): O=c1cc(OCCC2CC2)nc2n1[C@H](Cc1ccccc1)COC2
InChIKey: NPCQVVAZJQCKDZ-MRXNPFEDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat mGlu5 expressed in HEK293 cells assessed as inhibition of glutamate-induced intracellular calcium accumulation preincubated for 15 mins followed by glutamate addition by Fluo-8-dye-based FLIPR assay
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 326.4, ALogP 2.74, HBA 5, HBD 0, PSA 53.35, QED 0.82
Compound (SMILES): COc1ccc(-c2ccc(C(=O)c3c(F)ccc(O)c3F)s2)cc1
InChIKey: WNPXUBYCMRHXGU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta-HSD1 assessed as reduction in activation of [2,4,6,7-3H]-E1 substrate to E2 after 10 mins in presence of NADH by RP-HPLC method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 346.35, ALogP 4.64, HBA 4, HBD 1, PSA 46.53, QED 0.7
Compound (SMILES): O=C(OCc1ccccc1)N1CC[C@@H]2C[C@@H]1c1cc(N3CCN(Cc4ccccc4)CC3)ccc12
InChIKey: XJMGIMAIVJXYKY-VAVYLYDRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from guinea pig brain sigma1 receptor by PDSP assay
Measurement: Ki = 118.7 nM (pChEMBL 6.929999828338623)
Descriptors: MW 467.61, ALogP 5.58, HBA 4, HBD 0, PSA 36.02, QED 0.49
Compound (SMILES): O=C1/C(=C/c2cccnc2)Oc2ccccc21
InChIKey: QOGATBHPUPKBAD-JYRVWZFOSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 39390 nM (pChEMBL 4.409999847412109)
Descriptors: MW 223.23, ALogP 2.7, HBA 3, HBD 0, PSA 39.19, QED 0.7
Compound (SMILES): CCCCCCCCCCOC(=O)c1c(O)c(-c2ccc(O)cc2)c[nH]c1=O
InChIKey: NRKSASLEEBOMDC-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55,940 from human CB1 receptor expressed in CHOK1 cell membranes after 2 hrs by liquid scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 387.48, ALogP 4.75, HBA 5, HBD 3, PSA 99.62, QED 0.38
Compound (SMILES): Cc1oc(C(=O)O)cc1COc1ccc2c(C)c(Cc3ccccc3)c(=O)oc2c1
InChIKey: VDOMKYBVAKUUQP-UHFFFAOYSA-N
Target: ATP-citrate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P53396
Assay: Inhibition of ATP citrate lyase (unknown origin) using sodium citrate as substrate by ADP-Glo luminescence assay
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 404.42, ALogP 4.87, HBA 5, HBD 1, PSA 89.88, QED 0.46
Compound (SMILES): CC(C)(C)c1cc(C(=O)NNC(=S)Nc2ccccc2)n(Cc2ccc(Cl)cc2Cl)n1
InChIKey: VKVZFPSRVMGAFS-UHFFFAOYSA-N
Target: Threonine aspartase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H6P5
Assay: Inhibition of recombinant Taspase1 (unknown origin) using FRPR as substrate preincubated with compound followed by substrate addition by fluorescence spectrometry
Measurement: EC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 476.43, ALogP 5.17, HBA 4, HBD 3, PSA 70.98, QED 0.36
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Oc2ccc(O)cc21
InChIKey: CSVRKWMMYHBDKY-NSIKDUERSA-N
Target: Serine/threonine-protein kinase 17B (SINGLE PROTEIN), Homo sapiens
UniProt: O94768
Assay: Inhibition of recombinant GST-tagged DRAK2 (unknown origin) autophosphorylation after 2 hrs by ADP-glo assay
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 270.24, ALogP 2.42, HBA 5, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): C=C1[C@H]2CC[C@@]3(CC[C@@H]4[C@]5(C)CCC[C@]4(CN4CCO[C@@H]45)[C@@H]3C2)[C@@H]1O
InChIKey: NPIYQNRBTZBZPJ-ZILADGCBSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 15 mins followed by substrate addition by spectrophotometric method
Measurement: IC50 = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 343.51, ALogP 3.58, HBA 3, HBD 1, PSA 32.7, QED 0.68
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccc4cc([N+](=O)[O-])cc(c34)C2=O)cc1
InChIKey: JFOVPCDRUFAOGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 83.9 nM (pChEMBL 7.079999923706055)
Descriptors: MW 397.37, ALogP 2.2, HBA 6, HBD 1, PSA 140.68, QED 0.41
Compound (SMILES): Cc1cccc(F)c1CN1C[C@H](c2ccc(N3CCC(N(C)C)CC3)cc2)[C@@H](N(C)C)C1
InChIKey: AZUZMIVFYLUFDO-VPUSJEBWSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Inhibition of pyrrolidine inhibitor-based oregon-green probe binding to GST-tagged EED (unknown origin) after 1 hr by assay explorer integrated LanthaScreen TR-FRET assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.64, ALogP 4.19, HBA 4, HBD 0, PSA 12.96, QED 0.67
Compound (SMILES): C=CCc1cc(O)c(OC)c(O)c1
InChIKey: JCQJKRCBKLGOJB-UHFFFAOYSA-N
Target: Sialidase A (SINGLE PROTEIN), Streptococcus pneumoniae
UniProt: P62575
Assay: Inhibition of Streptococcus pneumoniae sialidase NanA using 4-methylumbelliferyl-alpha-D-N-acetylneuraminic acid as substrate after 60 mins by FRET assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 180.2, ALogP 1.83, HBA 3, HBD 2, PSA 49.69, QED 0.7
Compound (SMILES): Cn1c(N2CCNC(c3ccc(Cl)c(Cl)c3)C2)nc(-c2ccncn2)cc1=O
InChIKey: VSFMADRHPOWOQZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using prephosphorylated GS-1 peptide as substrate after 1 hr in presence of [gamma-32P]ATP by liquid scintillation spectrometric method
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 417.3, ALogP 2.7, HBA 7, HBD 1, PSA 75.94, QED 0.71
Compound (SMILES): CCCCn1c(C)cc(=O)n(CC(=O)NC(C)(C)C)c1=O
InChIKey: DYALMSBNVZMLED-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 295.38, ALogP 1.03, HBA 5, HBD 1, PSA 73.1, QED 0.88
Compound (SMILES): CSP(C)(=O)OC1CCCCC1
InChIKey: HFDLRZMUDZKBBF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by spectrophotometric analysis
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 208.26, ALogP 3.52, HBA 3, HBD 0, PSA 26.3, QED 0.66
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(C(C)(C)C)cc2)cs1
InChIKey: YTRGQUJFFJUTGS-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of glycosylated human ATX using LPC 16:0 as substrate after 30 mins by luminescence assay
Measurement: IC50 = 7609 nM (pChEMBL 5.119999885559082)
Descriptors: MW 551.78, ALogP 6.22, HBA 7, HBD 0, PSA 70.81, QED 0.28
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NS(=O)(=O)c1ccc(NCCCc3ccccc3)c([N+](=O)[O-])c1)c(C)n2-c1ccc(-c2ccccc2)cc1
InChIKey: MNRFQAFIAGOPII-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Inhibition of 5-FAM-Bid-BH3 peptide binding to Bcl2 (unknown origin) pre-incubated for 30 mins followed by further incubation with 5-FAM-Bid-BH3 peptide for 20 mins by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 688.81, ALogP 7.62, HBA 8, HBD 2, PSA 132.57, QED 0.07
Compound (SMILES): COc1cccc(CNC2CCc3c(sc4ncn(Cc5ccccc5OC)c(=O)c34)C2)c1
InChIKey: UOJYUYZXQNFVDA-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 13400 nM (pChEMBL 4.869999885559082)
Descriptors: MW 461.59, ALogP 4.17, HBA 7, HBD 1, PSA 65.38, QED 0.45
Compound (SMILES): COc1ccc2nc3c(c(NCCCCCCCNC(=S)NC45CC6CC(CC(C6)C4)C5)c2c1)CCCC3
InChIKey: CFFDQXIMLVONET-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human plasma BuChE after 5 mins by spectrophotometric method
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 534.81, ALogP 6.92, HBA 4, HBD 3, PSA 58.21, QED 0.21
Compound (SMILES): COc1cc(C(=O)c2cn(S(=O)(=O)c3cccc(/C=C/C(=O)NO)c3)c3ccccc23)cc(OC)c1OC
InChIKey: UQSIMZBWKGMCPX-VAWYXSNFSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human HDAC1 using fluorogenic substrate by fluorescence assay
Measurement: IC50 = 138.76 nM (pChEMBL 6.860000133514404)
Descriptors: MW 536.56, ALogP 3.65, HBA 9, HBD 2, PSA 133.16, QED 0.14
Compound (SMILES): Cc1c(CCC(=O)O)ccc(OCc2cnnn2-c2ccc(Cl)cc2)c1C
InChIKey: BPMIJKKCMYLBAK-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human GPR120 short splice variant expressed in HEK293 cells assessed as increase in intracellular calcium flux by Fluo-4 NW dye based FLIPR assay
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 385.85, ALogP 4.13, HBA 5, HBD 1, PSA 77.24, QED 0.66
Compound (SMILES): Nc1nc(N)c2c(COC3CCOCC3)cccc2n1
InChIKey: ROIHOMZONCDTPJ-UHFFFAOYSA-N
Target: m7GpppX diphosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96C86
Assay: Inhibition of human DcpS assessed as increase in SMN2 promoter activity
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 274.32, ALogP 1.49, HBA 6, HBD 2, PSA 96.28, QED 0.88
Compound (SMILES): c1ccc(Nc2nc(-c3ccccc3)nc3ncccc23)cc1
InChIKey: GZXZUNKHWMIJBH-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 assessed as increase in accumulation of Hoechst 33342 preincubated for 30 mins followed by Hoechst 33342 addition measured every 60 secs for 120 mins by fluorescence assay
Measurement: IC50 = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 298.35, ALogP 4.44, HBA 4, HBD 1, PSA 50.7, QED 0.61
Compound (SMILES): COc1cc(OC)c(Cl)c(N2Cc3cnc(Nc4ccc(F)c(Cl)c4)nc3N(C3CCN(C(=O)/C=C/CN(C)C)CC3)C2=O)c1Cl
InChIKey: IFWKMSUHQSMDAU-AATRIKPKSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of human recombinant His-tagged FGFR1 cytoplasmic domain (308 to 731 residues) expressed in baculovirus using Tyr-4 peptide after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 1.97 nM (pChEMBL 8.710000038146973)
Descriptors: MW 693.01, ALogP 6.39, HBA 8, HBD 1, PSA 103.37, QED 0.26
Compound (SMILES): CCN(CC)c1ccc(/C=C/c2cc(N3CCN(CCO)CC3)c3ccccc3[n+]2C)c(OC)c1.[I-]
InChIKey: BFYFSNAMXGSQHU-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE using acetylthiocholine chloride as substrate pretreated for 15 mins followed by substrate addition measured for 2 mins by DTNB reagent based spectrophotometric method
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 475.66, ALogP 3.8, HBA 5, HBD 1, PSA 43.06, QED 0.48
Compound (SMILES): O=C(C[C@H](Sc1ccc2ccccc2c1)C(=O)O)NCCCc1ccccc1
InChIKey: WYGPTPGHUJTPNN-NRFANRHFSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 72560 nM (pChEMBL 4.139999866485596)
Descriptors: MW 393.51, ALogP 4.52, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): CC(C)c1ccc(/C=N/n2c(S)nnc2-c2cccnc2)cc1
InChIKey: BCMFXGMPNVFRGF-VXLYETTFSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 323.43, ALogP 3.63, HBA 6, HBD 1, PSA 55.96, QED 0.59
Compound (SMILES): Cc1ccccc1Cc1ccc(N2[C@H](CC(=O)O)CC[C@@H]2C)cc1
InChIKey: WUXYVOKLSYNZBV-JXFKEZNVSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO-A12 cells assessed as increase in intracellular calcium flux measured for 100 secs by FLIPR assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 323.44, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.89
Compound (SMILES): Cc1ccc(OCC(=O)N(Cc2cccs2)c2c[nH]nc2C)cc1
InChIKey: XTMMOEXDBPKQKN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Agonist activity at human TRPM8 expressed in HEK293 cells assessed as increase in intracellular calcium level after 15 mins by Fluo-3-AM dye-based fluorescence assay
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 341.44, ALogP 3.7, HBA 4, HBD 1, PSA 58.22, QED 0.74
Compound (SMILES): CCOC(=O)c1ccc(CN2CCC(Nc3nc(Oc4c(C)cc(C#N)cc4C)c4ccsc4n3)CC2)cc1
InChIKey: KYRCDPFFMCLNFA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 = 1440 nM (pChEMBL 5.840000152587891)
Descriptors: MW 541.68, ALogP 6.23, HBA 9, HBD 1, PSA 100.37, QED 0.26
Compound (SMILES): NC(=O)c1[nH]cc(-c2ccncc2)c1Cl
InChIKey: PGLBZRZEQTVNDN-UHFFFAOYSA-N
Target: CDK8/Cyclin C (PROTEIN COMPLEX), Homo sapiens
UniProt: P24863
Assay: Inhibition of full length recombinant human His-tagged CDK8/Cyclin C expressed in baculovirus expression system using Ulight-GS peptide as substrate measured after 30 mins by TR-FRET based LANCE assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 221.65, ALogP 1.83, HBA 2, HBD 2, PSA 71.77, QED 0.81
Compound (SMILES): CC(C)[C@](C)(c1ccc(-c2cnc(N)nc2)nc1)c1noc(-c2cnn(CC(C)(C)O)c2)n1
InChIKey: VLDYGRYCABFURJ-HSZRJFAPSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Displacement of [125I]-L-691831 from human FLAP expressed in Sf9 cell membranes after 2 hrs by Topcount method
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 448.53, ALogP 3.1, HBA 10, HBD 2, PSA 141.66, QED 0.44
Compound (SMILES): CN(C)S(=O)(=O)n1cc(-c2nc(-c3nc(C4(c5ccccc5)CC4)n(C)n3)cnc2N)cn1
InChIKey: GMLLOWVABPADNX-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human His6-tagged PI3K p110delta/p85alpha using DiC8-PIP2 as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins by ADP-Glo assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.54, ALogP 1.45, HBA 10, HBD 1, PSA 137.71, QED 0.45
Compound (SMILES): N#CC1=C(NC(=O)CN2CCOCC2)Oc2c(c(=O)oc3ccccc23)C1c1ccccc1
InChIKey: GJHWKNMFMMYTTI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate measured for 6 mins by Ellman's method
Measurement: IC50 = 23900 nM (pChEMBL 4.619999885559082)
Descriptors: MW 443.46, ALogP 2.5, HBA 7, HBD 1, PSA 104.8, QED 0.62
Compound (SMILES): C[C@]12CC[C@H](OC(=O)C3CC3)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(C(=O)Cn3ccnc3)=CC[C@@H]12
InChIKey: UFHCRAJZDVTEGK-APJCQQALSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human prostate 5-alpha reductase 2 assessed as decrease in conversion of testosterone to dihydrotestosterone by chromatographic method
Measurement: IC50 = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 448.61, ALogP 5.27, HBA 5, HBD 0, PSA 61.19, QED 0.45
Compound (SMILES): O=C(Nc1ccc(CNc2nc3ccc(OCCN4CCOCC4)cc3s2)cc1)Nc1cccc(Cl)c1
InChIKey: FAZVKFCKHBULOP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of recombinant full length human N-terminal GST-tagged Aurora B expressed in baculovirus infected Sf9 cells using myelin basic protein as substrate after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 538.07, ALogP 5.92, HBA 7, HBD 3, PSA 87.75, QED 0.25
Compound (SMILES): Fc1ccccc1CC1OC2(CCN(c3ccc(-c4nc5cc(C(F)(F)F)ccc5[nH]4)cn3)CC2)c2ccccc21
InChIKey: OPYFNEDNFRZYAV-UHFFFAOYSA-N
Target: Diacylglycerol O-acyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75907
Assay: Inhibition of human DGAT1 expressed in yeast membrane fraction assessed as inhibition of triglyceride formation using diolein/oleoyl-CoA as substrate measured after 1 hr by 7-diethylamino-3-(4'-maleimidylphenyl)-4-methylcoumarin based fluorescence analysis
Measurement: IC50 = 6584 nM (pChEMBL 5.179999828338623)
Descriptors: MW 558.58, ALogP 7.59, HBA 4, HBD 1, PSA 54.04, QED 0.23
Compound (SMILES): COc1ccc2ncc(-c3cccc(/C=N/O)c3)n2n1
InChIKey: UTDNMHFLZJFPPY-LZYBPNLTSA-N
Target: CDK2/Cyclin A2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP based scintillation counting analysis
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 268.28, ALogP 2.21, HBA 6, HBD 1, PSA 72.01, QED 0.45
Compound (SMILES): CCCCCCC1c2cc(OC3CCCC3)c(OC)cc2CC2COC(=O)N21
InChIKey: HGMRPLOVKSFHPS-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of PDE4B isolated from human U937 cells using [3H]-cAMP incubated for 30 mins
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 387.52, ALogP 5.41, HBA 4, HBD 0, PSA 48, QED 0.56
Compound (SMILES): COC(=O)Nc1cccc2c1CCN(C(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)C2C(=O)Nc1ccc(C(=O)O)cc1
InChIKey: VXMTZLNHNYYNJC-KPKJPENVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a using pyro-Glu-Pro-Arg-pNA as substrate at 37 degC after 10 to 120 mins by spectrophotometric method
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 602.01, ALogP 3.97, HBA 9, HBD 3, PSA 168.64, QED 0.27
Compound (SMILES): O=C(NCCO)c1ccc2c(c1)C(=O)c1ccc(Nc3ccc(F)c(NC(=O)C4CC4)c3)cc1OC2
InChIKey: VXEMMTBFSJRDKG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of P38 alpha MAPK in human whole blood assessed as reduction in TNF-alpha release after 10 mins by ELISA
Measurement: IC50 = 1613.6 nM (pChEMBL 5.789999961853027)
Descriptors: MW 489.5, ALogP 3.76, HBA 6, HBD 4, PSA 116.76, QED 0.4
Compound (SMILES): O=C(Cc1ccccc1B(O)O)N1CCC(Oc2ccc(C(F)(F)F)nc2)CC1
InChIKey: WKPGGRWNXMVLNS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of recombinant human HSL expressed in baculovirus infected sf9 insect cells using PNPB as substrate after 5 mins by spectrophotometric analysis
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.19
Compound (SMILES): Nc1n[nH]c2cccc(-c3ccc(NC(=O)C4(C(=O)Nc5ccc(Cl)cc5Cl)CC4)cc3)c12
InChIKey: CWWBHDIXVWOCMI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) after 60 mins by ADP-Glo assay
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 480.36, ALogP 5.48, HBA 4, HBD 4, PSA 112.9, QED 0.28
Compound (SMILES): Cc1nn(-c2ccccc2)c(Oc2ccc(-c3nc4cc(C(=O)NCc5ccccc5)ccc4[nH]3)cc2)c1[N+](=O)[O-]
InChIKey: DZLXWPPNKYMVMV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of Chk2 (unknown origin) by ELISA based spectrophotometric analysis
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 544.57, ALogP 6.35, HBA 7, HBD 2, PSA 127.97, QED 0.17
Compound (SMILES): CCN(CCCNC(=O)COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1)Cc1ccccc1
InChIKey: QGUVXGWJWPQUKE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibition of rat cortex homogenate AChE using acetylthiocholine iodide as substrate after 15 mins in presence of BuChE inhibitor iso-OMPA by Ellman's method
Measurement: IC50 = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 560.65, ALogP 4.89, HBA 8, HBD 1, PSA 99.47, QED 0.22
Compound (SMILES): CNS(=O)(=O)c1ccc(Cc2c(-c3cccc(-c4ccccc4)c3)nn(-c3nc(C(=O)O)cs3)c2O)cc1
InChIKey: GSIISLKEAMBTDQ-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 > 57000 nM (pChEMBL 4.24399995803833)
Descriptors: MW 546.63, ALogP 4.57, HBA 8, HBD 3, PSA 134.41, QED 0.26
Compound (SMILES): NCc1ccnc(-c2cccnc2)c1
InChIKey: VJGZHSIYZMBNBO-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of full length recombinant human LOXL2 expressed in CHO cells assessed as reduction in H2O2 production using DAP as substrate preincubated for 2 hrs followed by substrate addition measured every 2 minutes for 50 minutes by Amplex red dye based fluorescence assay
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 185.23, ALogP 1.6, HBA 3, HBD 1, PSA 51.8, QED 0.77
Compound (SMILES): C[C@H]1Cc2c(nnn2-c2ccsc2)CN1C(=O)c1cccc(C(F)(F)F)c1Cl
InChIKey: GRXSJFATZNFEHW-JTQLQIEISA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 expressed in 1321N1 cells assessed as inhibition of BzATP-induced calcium mobilization after 30 mins by calcium-4 staining based FLIPR assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 426.85, ALogP 4.59, HBA 5, HBD 0, PSA 51.02, QED 0.6
Compound (SMILES): O=C(NC1CCN(C(=O)c2ccc(O)c(O)c2)CC1)c1cc(Cl)c(Cl)[nH]1
InChIKey: VRNUVVCCTADESR-UHFFFAOYSA-N
Target: DNA gyrase subunit B (SINGLE PROTEIN), Escherichia coli
UniProt: P0AES6
Assay: Inhibition of Escherichia coli ATCC 25922 DNA gyrase B using relaxed pNO1 DNA as substrate incubated for 30 mins and measured by sybrGOLD staining based fluorescence assay
Measurement: IC50 = 8080 nM (pChEMBL 5.090000152587891)
Descriptors: MW 398.25, ALogP 2.77, HBA 4, HBD 4, PSA 105.66, QED 0.6
Compound (SMILES): O=C(CCc1ccc(NC(=O)Cc2cccs2)cc1)CCc1ccc(O)c(O)c1
InChIKey: MYKJSMIEBBKJBR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at CCR5 in human TZM-bl cells infected with CCR5-tropic HIV-1 Bal assessed as inhibition of viral entry after 3 days by luciferase reporter gene assay
Measurement: EC50 = 55370 nM (pChEMBL 4.260000228881836)
Descriptors: MW 409.51, ALogP 4.48, HBA 5, HBD 3, PSA 86.63, QED 0.46
Compound (SMILES): COc1nc2ccc(C(O)(c3ccc(Cl)cc3)c3cncn3C)cc2c(Cl)c1-c1ccccc1
InChIKey: ZBPBLZCEACWGTC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at GAL4 DBD-fused human RORgammat expressed in HEK293T cells assessed as inhibition of transcriptional activity after 24 hrs by Dual-glo luciferase reporter gene assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.39, ALogP 6.23, HBA 5, HBD 1, PSA 60.17, QED 0.32
Compound (SMILES): O=S(=O)(c1cc(CNc2ccc(F)c(F)c2)c(Cl)cc1Cl)N1CCOCC1
InChIKey: DOBQHQUTJBLGLE-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant human C-terminal FLAg-tagged ATX lysophospholipase D activity expressed in baculovirus infected sf9 cells using FRET based FS-3 substrate measured every 2 mins for 1 hr by fluorescence assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 437.3, ALogP 3.9, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): OC(Cn1ccc2ccccc21)Cn1cnc2ccccc21
InChIKey: HLMIKNQKYHOLTJ-UHFFFAOYSA-N
Target: Advanced glycosylation end product-specific receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q15109
Assay: Binding affinity to human RAGE cytoplasmic domain by tryptophan fluorescence assay
Measurement: Kd = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 291.35, ALogP 3.05, HBA 4, HBD 1, PSA 42.98, QED 0.63
Compound (SMILES): CC[C@H]1[C@@H](O)CC(=O)N1c1ccc(C#N)c(Cl)c1
InChIKey: CVAGOWUXEANSJG-RYUDHWBXSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Displacement of [3H]mibolerone from human AR after 3 hrs
Measurement: IC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 264.71, ALogP 2.09, HBA 3, HBD 1, PSA 64.33, QED 0.89
Compound (SMILES): CN(C/C=C/c1ccc(C(F)F)cc1)Cc1ccc2c(c1)OCCC2.Cl
InChIKey: GAHNVUJPFPMWFY-VEELZWTKSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 343.42, ALogP 5.09, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): COc1ccc(CNC(=O)c2ccc(F)c(OC3CCCC3)c2)c(C(F)(F)F)c1
InChIKey: ITKBTQGYZFSJJY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using MNPC as substrate by fluorescence-based assay
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 411.4, ALogP 5.1, HBA 3, HBD 1, PSA 47.56, QED 0.67
Compound (SMILES): COCCCOc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
InChIKey: YVXBKRUGPDUASC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416 to 766 residues) V600E mutant expressed in baculovirus expression system using human His6-tagged MEK1 K97R mutant as substrate pretreated for 20 mins followed by [33P]-ATP addition measured after 2 hrs by filter binding method
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 562.98, ALogP 5.8, HBA 6, HBD 2, PSA 102.44, QED 0.3
Compound (SMILES): CN1CCC[C@@H](Nc2cnn(C)c(=O)c2Cl)C1
InChIKey: LEPPHANDICKARV-MRVPVSSYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Displacement of GSK3103956A from FLAG-6 His-Halo tagged human PCAF bromodomain (715 to 831 residues) incubated for 30 mins in dark by TR-FRET assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 256.74, ALogP 0.94, HBA 5, HBD 1, PSA 50.16, QED 0.86
Compound (SMILES): CCN1c2cc(S(=O)(=O)O)ccc2/C(=C\C=C\C=C\C2=[N+](CC)c3ccc(S(=O)(=O)[O-])cc3C2(C)C)C1(C)CCCC(=O)NCCCC[C@H](NC(=O)CCCCCCCCn1c(=O)c2ccncc2c2ccc(C(=O)O)cc21)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)O
InChIKey: UCFKJPUPUFJIKJ-ZRSKFNGMSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: Inhibition of ARC-1504 binding to CK2alpha (unknown origin) (1 to 335 residues) measured after 15 mins by fluorescence anisotropic method
Measurement: Kd = 2.403 nM (pChEMBL 8.619999885559082)
Descriptors: MW 1609.75
Compound (SMILES): COCc1cccc(NC(=O)c2cc3sccc3n2C)c1COc1ccc(OC[C@@H]2CCNC2)cc1
InChIKey: ZPIXRPPZFQFTJS-LJQANCHMSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using [Lys(Me1)4]-Histone H3 (1 to 21 residues)-GGK(biotin) as substrate incubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 505.64, ALogP 5.21, HBA 7, HBD 2, PSA 73.75, QED 0.31
Compound (SMILES): O=C(Nc1ccn(CCO)n1)C(CC1CCOCC1)n1ncc2c(S(=O)(=O)C3CC3)cccc21
InChIKey: BUFLLVVCHICEFI-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of full length human C-terminal FLAG-tagged glucokinase (12 to 465 residues) expressed in Escherichia coli DH10b using glucose as substrate after 60 mins in presence of ATP by kinase-glo luminescence assay
Measurement: EC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 487.58, ALogP 2.16, HBA 9, HBD 2, PSA 128.34, QED 0.47
Compound (SMILES): Cc1ccc(-n2nccn2)c(C(=O)N2C[C@@H]3CN(c4nc(C)c(C)c(C)n4)C[C@@H]3C2)c1
InChIKey: ASVYPVLQERHICK-KDURUIRLSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human orexin 1 receptor expressed in HEK293 cells assessed as inhibition of orexin-induced calcium mobilization after 60 mins by FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.52, ALogP 2.5, HBA 7, HBD 0, PSA 80.04, QED 0.65
Compound (SMILES): COc1ccc(CCNc2nc(CCc3ccccc3)nc3sc(C(=O)O)c(C)c23)cc1
InChIKey: SUXAYFUZVVWTQB-UHFFFAOYSA-N
Target: UDP-N-acetylbacillosamine N-acetyltransferase (SINGLE PROTEIN), Campylobacter jejuni subsp. jejuni serotype O:2 (strain ATCC 700819 /NCTC 11168)
UniProt: Q0P9D1
Assay: Inhibition of Campylobacter jejuni NCTC 11168 PglD acetyltransferase expressed in Escherichia coli BL-21(DE3) strain (Stratagene) assessed as release of CoASH preincubated for 30 mins followed by addition of 300 uM AcCoA and 500 uM UDP-4-aminosugar as substrate by Ellman's method
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 447.56, ALogP 5.15, HBA 6, HBD 2, PSA 84.34, QED 0.37
Compound (SMILES): CCC(=O)Oc1ccc(/C=C2\CCC/C(=C\c3ccc(N(CC)CC)cc3)C2=O)cc1OC
InChIKey: QSJDXJTXBQUGOG-SKWBHROBSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) using FAM-P22 as substrate preincubated for 10 mins followed by substrate/ATP addition measured after 1 hr by mobility shift assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 447.58, ALogP 6.08, HBA 5, HBD 0, PSA 55.84, QED 0.28
Compound (SMILES): O=C1NCCc2nc(-c3ccccc3)cc(Nc3ccc(CCO)cc3)c21
InChIKey: ZIIWMNMTPCAXMA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of recombinant human PDE4B1 using [3H]-cAMP as substrate preincubated for 15 mins followed substrate addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 359.43, ALogP 3.31, HBA 4, HBD 3, PSA 74.25, QED 0.65
Compound (SMILES): CC(C)c1ccncc1CN1CCc2c(sc3ccc(F)cc23)C1
InChIKey: YETBHUJUNNUVEL-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Inhibition of CYP17 in Sprague-Dawley rat testes microsomes using 17-alpha hydroxyprogesterone as substrate and NADPH as cofactor pretreated for 5 mins followed by substrate and cofactor addition after 60 mins by LC/Ms analysis
Measurement: IC50 = 535.1 nM (pChEMBL 6.269999980926514)
Descriptors: MW 340.47, ALogP 5.12, HBA 3, HBD 0, PSA 16.13, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(=O)N[C@H]2CN3CCC2CC3)c2ccc(C#N)cc2)cc1
InChIKey: NGEPOLPMLVNHHR-QFIPXVFZSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Binding affinity to LSD1 (unknown origin) by SPR analysis
Measurement: Kd = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 438.55, ALogP 2.27, HBA 5, HBD 1, PSA 93.51, QED 0.75
Compound (SMILES): C=CC(=O)Nc1ccc(C(=O)Nc2cccc(Nc3cc(-c4c(-c5ccc(F)cc5)nc(SC)n4C)ccn3)c2)cc1
InChIKey: SMBXDJJTCBKNRG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of recombinant 6x-His-tagged JNK3 (39 to 402 residues) (unknown origin) expressed in Escherichia coli BL21(DE3) assessed as reduction in ATF2 phosphorylation measured after 50 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 578.67, ALogP 7.13, HBA 7, HBD 3, PSA 100.94, QED 0.13
Compound (SMILES): O=C(CCCCN1C(=O)[C@H](Cc2cnc[nH]2)N=C(c2ccccc2)c2ccccc21)NO
InChIKey: TVXMYCKSHCNJMA-FQEVSTJZSA-N
Target: Histone deacetylase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BY41
Assay: Inhibition of human KDAC8 after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 431.5, ALogP 2.88, HBA 5, HBD 3, PSA 110.68, QED 0.29
Compound (SMILES): O=C1C[C@@H](c2c[nH]c3cc(Br)c(F)cc23)C(=O)N1
InChIKey: JRYOXPDUKRVFKK-LURJTMIESA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of human recombinant IDO-1 using L-Trp as substrate after 15 mins by PDMAB-based assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.11, ALogP 2.2, HBA 2, HBD 2, PSA 61.96, QED 0.79
Compound (SMILES): O=C(Nc1ccccc1)c1ccc2sccc2c1
InChIKey: QDMQWPIWSUXJSZ-UHFFFAOYSA-N
Target: LSD1/CoREST complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UKL0
Assay: Inhibition of recombinant human KDM1A/CoREST complex expressed in Escherichia coli using biotinylated H3K4me1 peptide as substrate preincubated for 20 mins measured after 1 hr by TR-FRET assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 253.33, ALogP 4.15, HBA 2, HBD 1, PSA 29.1, QED 0.73
Compound (SMILES): O=[N+]([O-])c1ccc(-c2nnnn2CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YGUVPKATDJVEID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of re-uptake of [3H]-5-HT at human SERT expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 5250 nM (pChEMBL 5.28000020980835)
Descriptors: MW 406.49, ALogP 3.59, HBA 7, HBD 0, PSA 89.98, QED 0.42
Compound (SMILES): NS(=O)(=O)Oc1ccc2cc(-c3ccc(NC(=O)Cc4ccc(F)c(C(F)(F)F)c4)cc3)c(=O)oc2c1
InChIKey: QJVRJJSEWOUWEE-UHFFFAOYSA-N
Target: Steryl-sulfatase (SINGLE PROTEIN), Homo sapiens
UniProt: P08842
Assay: Inhibition of human placenta steroid sulfatase using p-nitrophenyl sulfate as substrate after 15 mins
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 536.46, ALogP 4.38, HBA 6, HBD 2, PSA 128.7, QED 0.28
Compound (SMILES): COc1cc2nc(N3CCOCC3)nc(NC3CCN(C(C)C)CC3)c2cc1OC
InChIKey: VWFQZXWQZKXLEI-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of recombinant G9a catalytic SET domain (913 to 1193 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) codon plus RIL assessed as inhibition of methylation activity using biotin-labeled H3 (1 to 25 residues) as substrate and [3H]-SAM after 2 hrs by scintillation proximity assay
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 415.54, ALogP 2.77, HBA 8, HBD 1, PSA 71.98, QED 0.77
Compound (SMILES): CCCN1C(=O)c2ccccc2S1(=O)=O
InChIKey: ZQAJMKNVQVOICB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of recombinant human carbonic anhydrase-1 assessed as reduction in CO2 hydration preincubated for 10 mins measured for 5 to 10 secs by stopped flow assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 225.27, ALogP 1.24, HBA 3, HBD 0, PSA 54.45, QED 0.76
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(-c3cscn3)cc1)C(=O)N([C@H]1CCOC[C@@H]1O)C2
InChIKey: IWRSRWXIWOCHSJ-GOTSBHOMSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human muscarinic acetylcholine receptor M1 expressed in CHO cells assessed as increase in acetylcholine-induced calcium mobilization preincubated for 10 mins followed by acetylcholine addition by Fluo-8-AM dye based FLIPR assay
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 420.53, ALogP 3.81, HBA 5, HBD 1, PSA 62.66, QED 0.7
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCc2ccc(CCC(=O)O)cc2)cc1
InChIKey: RSMYVINOIWLGTD-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Transactivation of human FXR expressed in human HeLa cells co-expressing BSEP after 24 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.44, ALogP 3.93, HBA 2, HBD 2, PSA 66.4, QED 0.84
Compound (SMILES): c1cc(-c2ccc(Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)cc2)on1
InChIKey: OGPWOFXAIWRQSN-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate preincubated for 5 mins followed by substrate addition measured after 2 mins by enzyme immunoassay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 409.45, ALogP 1.94, HBA 10, HBD 1, PSA 101.67, QED 0.67
Compound (SMILES): O=C1c2ccccc2NC(c2ccccc2F)N1CCOc1ccc(N2C(=O)c3ccccc3NC2c2ccccc2F)cc1
InChIKey: QTQHWXCHQNSLSI-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of Atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 602.64, ALogP 7.38, HBA 5, HBD 2, PSA 73.91, QED 0.2
Compound (SMILES): CCOc1cc([C@@H](O)P(=O)(O)CC[C@H](N)C(=O)O)cc([N+](=O)[O-])c1O
InChIKey: ZURCCCJDFZTXBT-SDBXPKJASA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Agonist activity at mGlu4 (unknown origin) expressed in HEK293 cells coexpressing chimeric Gq/i protein assessed as increase in intracellular calcium accumulation by Fluo-4 AM dye based fluorescence assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 378.27, ALogP 0.76, HBA 8, HBD 5, PSA 193.45, QED 0.23
Compound (SMILES): COC(=O)Nc1ccc2c(c1)CCCCCCC[C@H](NC(=O)/C=C/c1cc(Cl)ccc1-n1cnnn1)c1nc-2c(Cl)[nH]1
InChIKey: OFZZWFXXZYRSIS-PZVJUEDKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human coagulation factor 11a using pyroGlu-Pro-Arg-pNA as substrate after 10 to 120 mins at 37 degC by spectrophotometric method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 609.52, ALogP 6.3, HBA 8, HBD 3, PSA 139.71, QED 0.23
Compound (SMILES): CCC(C)(C)C(=O)N(O)Cc1ccc(F)c(F)c1
InChIKey: BVSNZWPRMVHHAR-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 257.28, ALogP 3.12, HBA 2, HBD 1, PSA 40.54, QED 0.66
Compound (SMILES): CCCn1c(Oc2cccc3[nH]ccc23)nc2nc(C3CCCC3)[nH]c2c1=O
InChIKey: MSNZODHVTARHQZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in HEK293 cell membranes after 90 mins
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 377.45, ALogP 4.46, HBA 5, HBD 2, PSA 88.59, QED 0.54
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(C#N)cc(-c3ccc(Cl)s3)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: HNXNXWLREVMATR-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 435.94, ALogP 5, HBA 6, HBD 2, PSA 111.51, QED 0.6
Compound (SMILES): O=C(O)c1csc(-n2nc(-c3cccc4ccccc34)cc2O)n1
InChIKey: KNXNUOITJHWHJC-UHFFFAOYSA-N
Target: L-lactate dehydrogenase A chain (SINGLE PROTEIN), Homo sapiens
UniProt: P00338
Assay: Inhibition of human liver LDHA using sodium pyruvate as substrate after 5 mins in presence of NAPDH and in absence of EDTA by diaphorase/resazurin based fluorescence assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 337.36, ALogP 3.55, HBA 6, HBD 2, PSA 88.24, QED 0.6
Compound (SMILES): c1cnc2c(c1)CCN2c1ccnc2[nH]ccc12
InChIKey: LUFQECLUGQMKCC-UHFFFAOYSA-N
Target: Oxidized purine nucleoside triphosphate hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P36639
Assay: Inhibition of human full length MTH1 using 8-Oxo-2-dGTP as substrate preincubated for 15 mins followed substrate addition measured after 1 hr by PPilight pyrophosphate-detection based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 236.28, ALogP 2.65, HBA 3, HBD 1, PSA 44.81, QED 0.71