lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H]1CCC[C@@H]1N)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCSC)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CNC[C@@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CCC[C@@H]1C(N)=O)C(C)C)C(C)C
InChIKey: MIXBKLKSOFJYJC-PYAXXAATSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTH1 receptor expressed in human GP2.3 cells assessed as induction of cAMP after 12 to 20 mins by luciferase reporter gene assay
Measurement: EC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 4019.8
Compound (SMILES): COCc1c(C(=O)Nc2ccccc2)n(C)c2ccsc12
InChIKey: FSGBNUCKXOSJNV-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 300.38, ALogP 3.64, HBA 4, HBD 1, PSA 43.26, QED 0.8
Compound (SMILES): COc1cc(CC(C(C)=O)C(=O)NCCCCCCNc2c3c(nc4ccccc24)CCCC3)ccc1O
InChIKey: IHYMWSIKQMECJM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured at 1 min interval for 3 mins by Ellmans method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 517.67, ALogP 5.36, HBA 6, HBD 3, PSA 100.55, QED 0.21
Compound (SMILES): COc1ccc2oc(C(=O)NCC(c3ccco3)N3CCCC3)c(C)c2c1
InChIKey: ZBLQAQUXCAGENE-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of 3H-U69593 from human KOR expressed in HEK293 cells after 90 mins by micro beta scintillation counting analysis
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 368.43, ALogP 3.91, HBA 5, HBD 1, PSA 67.85, QED 0.71
Compound (SMILES): O=c1[nH]cnc2c1nc(Br)n2CC(COCCP(=O)([O-])[O-])COCP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+]
InChIKey: NPYZSYWMECSJAM-UHFFFAOYSA-J
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT using PRib-PP as the substrate by spectrophotometric method
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 505.15, ALogP -0.16, HBA 8, HBD 5, PSA 197.09, QED 0.15
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)S(=O)(=O)NCN3C)cc1
InChIKey: UKZRYLBXHRVPDV-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 304.37, ALogP 2.47, HBA 4, HBD 1, PSA 58.64, QED 0.93
Compound (SMILES): O=C1CC(c2c[nH]c3cc(Cl)c(F)cc23)C(=O)N1
InChIKey: HXMKSWGNEVHRHC-UHFFFAOYSA-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 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 266.66, ALogP 2.09, HBA 2, HBD 2, PSA 61.96, QED 0.78
Compound (SMILES): O=c1c2ccccc2nc(-c2ccccc2)n1-c1nnc(-c2ccccc2Cl)s1
InChIKey: GIWXHQOZHZWJPU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST-tagged EGFR T790M mutant (668 to 1210 residues) expressed in baculovirus expression system preincubated for 5 mins with substrate followed by ATP addition measued after 30 mins by HTRF method
Measurement: IC50 = 7230 nM (pChEMBL 5.139999866485596)
Descriptors: MW 416.89, ALogP 5.22, HBA 6, HBD 0, PSA 60.67, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CCCc2ccc(N(CCCl)CCCl)cc2)cc1
InChIKey: UGEYCAWQKPWDOT-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 after 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 458.41, ALogP 3.58, HBA 4, HBD 2, PSA 92.5, QED 0.5
Compound (SMILES): CCOc1cc(=O)n(C)cc1-c1cc(NS(=O)(=O)CC)ccc1Oc1ccc(OC(F)(F)F)cc1
InChIKey: VVKPFURJLJJQLV-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 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 512.51, ALogP 4.9, HBA 7, HBD 1, PSA 95.86, QED 0.44
Compound (SMILES): N#Cc1ncc(F)c(N(Cc2ccc3c(c2)OCO3)c2cccc(OCc3ccccc3)c2)n1
InChIKey: ULHFTHRCYNGFEK-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 > 5100 nM (pChEMBL 5.291999816894531)
Descriptors: MW 454.46, ALogP 5.13, HBA 7, HBD 0, PSA 80.5, QED 0.38
Compound (SMILES): COc1ccc2c(n1)CCN(C(=O)CCCC(=O)O)[C@H]2C(=O)Nc1cc(F)c([Si](C)(C)C)c(F)c1
InChIKey: CNNCIDTWYVJYHT-JOCHJYFZSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of BODIPY-labeled lingand from human N-terminal 6x polyHis-tagged RORgammat LBD (261 to 494 residues) expressed in Escherichia coli BL21 after 20 mins by TR-FRET assay
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 505.59
Compound (SMILES): CCOc1ccc2c(c1)CCN(C(=O)c1cccc(Cl)c1)C2COc1ccc(OC)cc1
InChIKey: KAVPQFRVLZKVKF-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Positive allosteric modulation of recombinant rat GluN1/GluN2B receptor expressed in xenopus laevis oocyte assessed as potentiation of glutamate and glycine-induced current response at holding potential -40mV by two electrode voltage clamp method
Measurement: EC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 451.95, ALogP 5.57, HBA 4, HBD 0, PSA 48, QED 0.47
Compound (SMILES): Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccccc3F)CC2)nc2ccsc12
InChIKey: YXGAZZMPWMOHSV-AATRIKPKSA-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 = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 513.64, ALogP 6.85, HBA 7, HBD 1, PSA 74.07, QED 0.27
Compound (SMILES): CCN(CCCCCCOc1ccc2c(c1)NC(=O)CC2)Cc1ccccc1
InChIKey: ITQBNPTWCHUZFK-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.53, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.56
Compound (SMILES): CC(C)(NS(C)(=O)=O)[C@H](NC(=O)c1ccc(-c2nc3ccccc3o2)cc1)C(=O)NO
InChIKey: OWLYZZKOPALEMQ-MRXNPFEDSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A725
Assay: Inhibition of Escherichia coli LpxC using UDP-3-O-(R-3-hydroxymyristoyl)GlcNAc as substrate after 60 mins by OPA reagent based fluorescence assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 446.49, ALogP 1.43, HBA 7, HBD 4, PSA 150.63, QED 0.32
Compound (SMILES): Cc1nnc2c(Nc3cccc(CNC(=O)C(C)C)c3)nc3ccccc3n12
InChIKey: AJSUFHDNKDUFOB-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 BD1-BD2 (unknown origin) using tetraacetylated histone peptide as substrate after 2 hrs by alphascreen assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 374.45, ALogP 3.6, HBA 6, HBD 2, PSA 84.21, QED 0.56
Compound (SMILES): Cc1ccc(CN2C(=O)CCc3cc4cc(c32)OC/C=C/CO[C@H]2C[C@@H](CO)N(C2)c2cc(n3ncc(Cl)c3n2)N4)cc1
InChIKey: ZIMJUFXTVRWAEU-PTVJGBQLSA-N
Target: B-cell lymphoma 6 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P41182
Assay: Inhibition of SMRT2 H1426W mutant peptide binding to N-terminal His6-tagged human BCL6 BTB domain C8Q/C67R/C84N mutant expressed in Escherichia coli BL21 (DE3) preincubated for 30 mins followed by SMRT2 H1426W mutant peptide addition measured after 60 mins by time-resolved fluorescence resonance energy transfer assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 601.11, ALogP 4.82, HBA 9, HBD 2, PSA 104.46, QED 0.32
Compound (SMILES): CCOc1ccc(S(=O)(=O)Nc2cc3c(C(=O)NN)c(C)n(S(=O)(=O)c4ccc(OCC)cc4)c3c3ccccc23)cc1
InChIKey: GSBZPPGFALXVBL-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Binding affinity to His-tagged Keap1 DC domain (321 to 609 residues) (unknown origin) expressed in Escherichia coli assessed as reduction in protein interaction with FAM-labeled Nrf2 peptide after 30 mins by fluorescence polarization assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 622.73, ALogP 4.54, HBA 9, HBD 3, PSA 158.82, QED 0.12
Compound (SMILES): C[C@@H]1CC[C@@H](C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)ncn2)N1S(=O)(=O)c1ccc(F)cc1
InChIKey: BBCFRTHODCIVDP-VLIAUNLRSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Inhibition of human TRPA1 expressed in HEK293 cells assessed as inhibition of cinnamaldehyde-induced Ca2+ influx preincubated for 20 mins followed by cinnamaldehyde induction by FLIPR assay
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 523.51, ALogP 3.55, HBA 6, HBD 1, PSA 105.15, QED 0.5
Compound (SMILES): O=C(c1ccc(-c2ccccc2)s1)c1c(F)ccc(O)c1F
InChIKey: PGUVUGKREKJLHT-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 316.33, ALogP 4.63, HBA 3, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): C[C@]1(CN)[C@H]2CC[C@@]3(CO3)[C@@H](/C=C/c3ccc(-c4cccc(F)c4)cn3)[C@]2(C)CC[C@H]1O
InChIKey: GUQBDAADTWZZOE-RZDOUPJZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at human PAR1 expressed in HEK293 cells co-expressing Galpha15 assessed as inhibition of haTRAP-induced calcium mobilization preincubated for 15 mins followed by haTRAP addition by calcium-4 dye based FLIPR assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 436.57, ALogP 4.82, HBA 4, HBD 2, PSA 71.67, QED 0.67
Compound (SMILES): N#Cc1ccc(-c2cccc3ncnn23)cc1
InChIKey: DEYMFBHALUHGST-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 220.24, ALogP 2.27, HBA 4, HBD 0, PSA 53.98, QED 0.63
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1cncc(N2CCN(C)CC2)c1
InChIKey: MXCIAIOVWVMWIF-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of recombinant KDR (unknown origin) using poly (Glu, Tyr) 4:1 after 60 mins by ELISA method
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 590.69, ALogP 4.56, HBA 6, HBD 1, PSA 54.95, QED 0.44
Compound (SMILES): Cc1cc(O)c2c(c1)C(=O)c1c(c(O)c(-c3cccnc3)c(O)c1-c1cccnc1)C2=O
InChIKey: ICVMZOFZOQGHMT-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 after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 424.41, ALogP 4.01, HBA 7, HBD 3, PSA 120.61, QED 0.39
Compound (SMILES): Cc1ccc(-c2nc(NS(=O)(=O)c3cccc4nonc34)sc2C)cc1Cl
InChIKey: UCXPADFLLYEOSG-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 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 420.9, ALogP 4.42, HBA 7, HBD 1, PSA 97.98, QED 0.52
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: RWTGFQZJEQFICN-GZXHTMMISA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse MC4R expressed in HEK293 cells assessed as induction of cAMP accumulation after 2 hrs by alpha screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 832.74, ALogP 2.18, HBA 6, HBD 8, PSA 221.39, QED 0.03
Compound (SMILES): CC(=O)O[C@@H]1[C@@H]2[C@@H](OC(C)=O)[C@]3(OC2(C)C)[C@H](C)C[C@H](OC(=O)/C=C/c2ccccc2)[C@H](OC(C)=O)[C@@]3(C)[C@@H]1OC(=O)c1ccccc1
InChIKey: RYUYERDNJUMWKE-ITECEVMJSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp-mediated multidrug resistance in human KB/VCR cells assessed as potentiation of vincristine-induced antiproliferative activity by measuring vincristine IC50 at 20 uM measured after 72 hrs by CCK8 assay (Rvb = 0.78 uM)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 662.73, ALogP 4.86, HBA 11, HBD 0, PSA 140.73, QED 0.22
Compound (SMILES): c1ccc(/N=N/c2cccc(/N=N/c3ccccn3)c2)nc1
InChIKey: KGYAALZMFFLBRZ-FLFKKZLDSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Negative allosteric modulation of rat N-terminal HA-tagged mGlu5 receptor expressed in HEK293 cells co-expressing N-terminal HA-tagged EAAC1 assessed as inhibition of quisqualate-induced inositol phosphate accumulation after 30 mins by HTRF assay
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 288.31, ALogP 5.31, HBA 6, HBD 0, PSA 75.22, QED 0.61
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)[C@@H]1CCC(=O)NCCCC[C@H](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](Cc2ccccc2)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc2cnc[nH]2)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)C(=O)N[C@H]1CCCCNC(=O)C[C@@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: GNJNBXVAJANKCV-CJMJYQPKSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in CHO cells assessed as cAMP accumulation incubated for 30 mins by LANCE assay
Measurement: EC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 3475.87
Compound (SMILES): Cc1n[nH]c(C)c1-c1nc(-c2nc(C3(c4ccccc4)CC3)n(C)n2)cnc1N
InChIKey: RYEDWDSERPNXBB-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 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 386.46, ALogP 2.94, HBA 7, HBD 2, PSA 111.19, QED 0.56
Compound (SMILES): Cn1ccc(-c2cc3c(-c4cccc(-n5ccc6cc(C7CC7)cc(F)c6c5=O)c4CO)ccnc3[nH]2)n1
InChIKey: OYNICTPBKDUTON-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of recombinant human His-tagged full length BTK expressed in baculovirus using biotin labeled peptide substrate after 1 hr by HRTF kinase/TR-FRET assay
Measurement: IC50 = 20.6 nM (pChEMBL 7.690000057220459)
Descriptors: MW 505.55, ALogP 5.44, HBA 6, HBD 2, PSA 88.73, QED 0.33
Compound (SMILES): Cc1cc(OCCCc2c3n(c4c(-c5c(C)nn(C)c5C)c(Cl)ccc24)CCCN(c2cccc4c(C(=O)O)cn(C)c24)C3=O)cc(C)c1Cl
InChIKey: SIUYYHMJPRXSEZ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of FITC-Bak-BH3/FITC-Bim-BH3 binding to MCL1 (172 to 327 residues) (unknown origin) expressed in Escherichia coli BL21 CodonPlus (DE3) RIL after 1.5 hrs by fluorescence polarization assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 712.68, ALogP 8.83, HBA 7, HBD 1, PSA 94.52, QED 0.16
Compound (SMILES): O=C1CCCN1c1ccc(Nc2nc3ccccc3n3nnnc23)cc1
InChIKey: ZODBMINJVGKYIG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Binding affinity to TNKS1 in human HeLa cell extract after 2 hrs by HTS assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 345.37, ALogP 2.54, HBA 7, HBD 1, PSA 88.31, QED 0.61
Compound (SMILES): COc1ccc(Cn2cc(-c3ccc(O)c(O)c3)c(-c3ccc(O)c(O)c3)c2)cc1
InChIKey: XSDYUKYCJSHYTK-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of FITC-GA binding to N-terminal domain of HSP90alpha (unknown origin) after 5 hrs by fluorescence polarization assay
Measurement: IC50 = 752 nM (pChEMBL 6.119999885559082)
Descriptors: MW 403.43, ALogP 4.7, HBA 6, HBD 4, PSA 95.08, QED 0.36
Compound (SMILES): N#CC1=C(N)N2CCNC2=C([N+](=O)[O-])C12c1ccccc1-c1nc3ccc([N+](=O)[O-])cc3nc12
InChIKey: BQVIUUDOHMPIGH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin) using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition by Ellmans method
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 454.41, ALogP 1.86, HBA 10, HBD 2, PSA 177.14, QED 0.43
Compound (SMILES): CCc1nc2ccc(C3CCN(S(C)(=O)=O)CC3)cn2c1N(C)c1nc(-c2ccc(Cl)nc2)cs1
InChIKey: ZXAFVUJSIRDFMK-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 = 493 nM (pChEMBL 6.309999942779541)
Descriptors: MW 531.11, ALogP 4.98, HBA 8, HBD 0, PSA 83.7, QED 0.33
Compound (SMILES): CC(C)CCN1N=NC(=O)C1C(=O)Nc1ccncc1
InChIKey: JLHDVTIEBMQYCT-UHFFFAOYSA-N
Target: Sortilin (SINGLE PROTEIN), Homo sapiens
UniProt: Q99523
Assay: Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for 30 mins followed by [3H]-neurotensin addition after 6 hrs measured for 360 secs by SPA
Measurement: IC50 = 63095.73 nM (pChEMBL 4.199999809265137)
Descriptors: MW 275.31, ALogP 1.64, HBA 5, HBD 1, PSA 87.02, QED 0.83
Compound (SMILES): COc1ccc(CNC2CCc3c(sc4ncn(Cc5ccc6ccccc6c5)c(=O)c34)C2)cc1
InChIKey: HTMADOMMMBELBV-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 = 3820 nM (pChEMBL 5.420000076293945)
Descriptors: MW 481.62, ALogP 5.32, HBA 6, HBD 1, PSA 56.15, QED 0.36
Compound (SMILES): Cc1ncccc1COc1c(Cl)cc(-c2ccnc(N3CCNCC3)c2)cc1Cl
InChIKey: KDTZTRFMUYKFDT-UHFFFAOYSA-N
Target: Glycylpeptide N-tetradecanoyltransferase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30419
Assay: Inhibition of human NMT1 using [3H]-myristoyl-coA/biotinylated CAP5.5 as substrate after 15 mins by scintillation/luminescence counting method
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 429.35, ALogP 4.75, HBA 5, HBD 1, PSA 50.28, QED 0.63
Compound (SMILES): Cc1ccc(S[C@@H]2O[C@H](CO)[C@H](O)[C@H](n3cc(-c4ccc(F)c(F)c4)nn3)[C@H]2O)cc1
InChIKey: DWZCKGAEDMIIIZ-IFLJBQAJSA-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 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 449.48, ALogP 2.3, HBA 8, HBD 3, PSA 100.63, QED 0.55
Compound (SMILES): CCCCN1CCc2ccc(C#N)cc2C1
InChIKey: HWPBJQCGTNVQQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 214.31, ALogP 2.72, HBA 2, HBD 0, PSA 27.03, QED 0.77
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2)=N[C@H]1Cc1cn(C(c2ccccc2)(c2ccccc2)c2ccccc2)cn1
InChIKey: CZWWFRADEDMKMN-DHUJRADRSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 558.69, ALogP 7.12, HBA 4, HBD 1, PSA 59.28, QED 0.21
Compound (SMILES): COc1ccc2c(c1)c(CN1CCCN(C)CC1)cn2S(=O)(=O)c1ccc(F)cc1.Cl.Cl
InChIKey: RVPZQMWECHCQPK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 431.53, ALogP 3.16, HBA 6, HBD 0, PSA 54.78, QED 0.62
Compound (SMILES): Cl.O=C(O)[C@@H]1C[C@@H](Cc2ccc(Cl)cc2Cl)CN1
InChIKey: DODAZHGHYBWICW-YERNIVPCSA-N
Target: Amino acid transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9Z1J7
Assay: Inhibition of rat ASCT2 expressed in HEK293 cells assessed as inhibition of L-alanine/Na+ exchange by measuring reduction in SCN anion inward current in presence of NaCl and NaSCN by whole cell patch-clamp method
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 274.15, ALogP 2.6, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): N[C@H]1C[C@@]1(F)c1cccc(F)c1
InChIKey: YEXCSASHEQONSV-DTWKUNHWSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of recombinant human His-tagged LSD1 expressed in Escherichia coli BL21 (DE3) using H3K4me2 peptide as substrate preincubated for 10 mins followed by substrate addition measured after 20 mins by Amplex red dye based fluorescence assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 169.17, ALogP 1.72, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): CC1(C)CC(c2ccc(S(=O)(=O)Nc3cc4c(=O)[nH]ccc4cc3F)s2)=CNC1=O
InChIKey: RKKIGAVPDXUGPT-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human full length N-terminal His-tagged AICARFT expressed in Escherichia coli BL21 (DE3) using ZMP/10-formyltetrahydrofolate as substrate assessed as decrease in IMP levels after 1 hr by mass spectrometric method
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 447.51, ALogP 3.42, HBA 5, HBD 3, PSA 108.13, QED 0.57
Compound (SMILES): COC(=O)[C@H](CCC(=O)NO)NC(=O)CCCCC(=O)Nc1ccc(F)cc1
InChIKey: UURJPQISXXDHPI-AWEZNQCLSA-N
Target: Autotaxin (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1E6
Assay: Inhibition of mouse ATX-beta using LPC 16:0 as substrate by Amplex Red PLD assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 397.4, ALogP 1.27, HBA 6, HBD 4, PSA 133.83, QED 0.19
Compound (SMILES): O=C(NC[C@@H]1C[C@H]1CN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccnc2ccccc12
InChIKey: MOIAIVHWYHJNIE-ROUUACIJSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]N-methylspiperone from human D2L receptor expressed in HEK293 cell membranes after 1 hr by liquid scintillation counting analysis
Measurement: Ki = 19.9 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.42, ALogP 4.73, HBA 4, HBD 1, PSA 48.47, QED 0.57
Compound (SMILES): Cc1cc(Nc2ncc3c(n2)N([C@H]2CCN(C(=O)CN(C)C)C2)C(=O)N(c2ccccc2Cl)C3)ccc1N1CCN(C)CC1
InChIKey: UYAQPKAVZLNZHI-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 22.7 nM (pChEMBL 7.639999866485596)
Descriptors: MW 618.19, ALogP 4.04, HBA 8, HBD 1, PSA 91.39, QED 0.42
Compound (SMILES): CCC[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)CCc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)c1nc2ccccc2s1
InChIKey: UWLDODQTTHDXRJ-DTXPUJKBSA-N
Target: Transmembrane protease serine 6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IU80
Assay: Inhibition of recombinant human C-terminal V5-His-tagged matriptase-2 expressed in Drosophila S2 cells using Boc-Gln-Ala-ArgAMC as substrate measured for 1200 mins by fluorescence assay
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 683.88, ALogP 4.26, HBA 7, HBD 6, PSA 179.16, QED 0.04
Compound (SMILES): Cc1ccc(N2CCOCC2)c(NC(=O)Nc2ccc(-c3ccnc4[nH]nc(C)c34)cc2)c1
InChIKey: DRIMARLBYJLITN-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of PDGFRalpha (unknown origin) using FAM-labeled peptide as substrate preincubated for 10 mins followed by substrate addition in presence of ATP by mobility shift assay
Measurement: IC50 = 18925 nM (pChEMBL 4.71999979019165)
Descriptors: MW 442.52, ALogP 4.72, HBA 5, HBD 3, PSA 95.17, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)/C(=C/c2ccccc2)C[C@@]3(O)[C@H]1C5
InChIKey: BAYMCCNRWJPNES-QHQLREDOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at MOR (unknown origin) by [35S]GTPgamma binding assay
Measurement: EC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 389.45, ALogP 2.44, HBA 5, HBD 2, PSA 70, QED 0.73
Compound (SMILES): O=c1nc(N2CCOCC2)oc2c(-c3cc4ccccc4s3)c(OCc3ccccn3)ccc12
InChIKey: HIHAFSKMCAYWRD-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human PDE3A by HTRF assay
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 471.54, ALogP 4.88, HBA 8, HBD 0, PSA 77.69, QED 0.36
Compound (SMILES): N#CCc1ccccc1C#Cc1ccc(CCC(=O)O)s1
InChIKey: KBXCAEHDTPTHCD-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 295.36, ALogP 3.23, HBA 3, HBD 1, PSA 61.09, QED 0.88
Compound (SMILES): CC1(C)C[C@@H](NC(=O)C2(c3ccc4c(c3)OC(F)(F)O4)CC2)c2ccc(F)c(Cl)c2O1
InChIKey: OFOBYRCVWRMUBR-CQSZACIVSA-N
Target: Cystic fibrosis transmembrane conductance regulator (SINGLE PROTEIN), Homo sapiens
UniProt: P13569
Assay: Corrector activity at HRP-fused CFTR F508del mutant (unknown origin) expressed in human CFBE41o cells assessed as increase in matured protein levels at cell surface after 18 to 24 hrs by luminescence assay
Measurement: EC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 453.84, ALogP 5.25, HBA 4, HBD 1, PSA 56.79, QED 0.69
Compound (SMILES): CCC(=O)N1CC[C@H](N2C(=O)N(c3cc(OC)ccc3F)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C(C)C)c4)nc32)C1
InChIKey: IJZAEIXTZMXNMM-VWLOTQADSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus using tyr4 peptide as substrate after 1 hr by FRET-based Z'-Lyte assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 630.77, ALogP 5.2, HBA 8, HBD 1, PSA 97.38, QED 0.36
Compound (SMILES): C#CCCOC(=O)c1ccc(C(CC)(CC)c2ccc(C#CC(O)(CC)CC)c(C)c2)n1CC
InChIKey: IBGCIGPWBGUVKF-UHFFFAOYSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P11473
Assay: Agonist activity at VDR in human HL60 cells assessed as induction of cell differentiation by measuring increase in NBT positive cells by Wright staining based microscopic method
Measurement: EC50 > 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 461.65, ALogP 6.01, HBA 4, HBD 1, PSA 51.46, QED 0.27
Compound (SMILES): COC(=O)c1ccc2c(c1)C(=O)c1ccc(Nc3cc(NC(=O)c4cccs4)c(F)cc3F)cc1CC2
InChIKey: WPCZOFQCPNDXIM-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 = 182.3 nM (pChEMBL 6.739999771118164)
Descriptors: MW 518.54, ALogP 6.14, HBA 6, HBD 2, PSA 84.5, QED 0.31
Compound (SMILES): CNC(=O)c1ccc2c(c1)/C(=C(/Nc1ccc(N(C)C(=O)CN3CCN(C)CC3)cc1)c1ccccc1)C(=O)N2
InChIKey: JWSARCOTGLCHON-ZIADKAODSA-N
Target: Maternal embryonic leucine zipper kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q14680
Assay: Inhibition of His6-tagged MELK catalytic domain (1 to 340 residues) (unknown origin) expressed in Escherichia coli BL21 (DE3) cells using Bcl-GL as substrate measured after 30 mins in presence of [gamma32P]ATP by liquid scintillation counting method
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 538.65, ALogP 3.19, HBA 6, HBD 3, PSA 97.02, QED 0.4
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C(=O)OC1CCN(Cc3ccccc3)CC1)C2
InChIKey: AODHSUUXDMVSAY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 409.48, ALogP 3.27, HBA 6, HBD 0, PSA 65.07, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1)c1cnc2c(SSc3cccc4cc(C(=O)NCc5cccnc5)cnc34)cccc2c1
InChIKey: IECYCFVBSXMNAZ-UHFFFAOYSA-N
Target: 26S proteasome non-ATPase regulatory subunit 14 (SINGLE PROTEIN), Homo sapiens
UniProt: O00487
Assay: Inhibition of 26S proteasome regulatory subunit RPN11 deubiquitinating activity in human erythrocytes using Ub4-pepOG protein substrate preincubated for 1 hr followed by substrate addition measured after 80 mins by fluorescence polarization assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 588.72, ALogP 6.23, HBA 8, HBD 2, PSA 109.76, QED 0.19
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CN3CCCC3)[nH]c(=O)c2s1
InChIKey: MUYIKPWUBQUQAV-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 315.4, ALogP 2.28, HBA 5, HBD 2, PSA 77.67, QED 0.78
Compound (SMILES): CCCCCCCCC(=O)N1CCN(C(=O)C2Sc3ccccc3N(CC)C2=O)CC1
InChIKey: PYEGNSPAYROXPN-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant N-terminal His6-tagged human GSK3beta H350L mutant expressed in baculovirus infected Sf21 insect cells using polypeptide GS-2 as substrate after 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.63, ALogP 3.94, HBA 4, HBD 0, PSA 60.93, QED 0.43
Compound (SMILES): O=c1cc(-c2cc(F)ccc2F)oc2c1ccc1ccccc12
InChIKey: XKIUPWFSXCTCJW-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 6.81 nM (pChEMBL 8.170000076293945)
Descriptors: MW 308.28, ALogP 4.89, HBA 2, HBD 0, PSA 30.21, QED 0.47
Compound (SMILES): NC(=O)c1cccc2[nH]c(C(=O)NC3CCCN(C4CCNCC4)C3)nc12
InChIKey: JWWXOTFGEKOSHE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human PARP1 expressed in Escherichia coli BL21(DE3) using sheared DNA as substrate measured after 1 hr in presence of NAD+
Measurement: IC50 = 793 nM (pChEMBL 6.099999904632568)
Descriptors: MW 370.46, ALogP 0.61, HBA 5, HBD 4, PSA 116.14, QED 0.63
Compound (SMILES): CN(Cc1cc(F)cc(F)c1F)C(=O)C(C)(C)C
InChIKey: UCVOTGOLWUYQTI-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 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 259.27, ALogP 3.11, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): O=C(c1ccccc1)N1C[C@H]2CC34CCC1C2C31CCN(CC2CC2)C4Cc2ccc(O)cc21
InChIKey: SXFYWVBYZTXUFW-BXGNEPPVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cell membranes
Measurement: Ki = 0.578 nM (pChEMBL 9.239999771118164)
Descriptors: MW 454.61, ALogP 4.61, HBA 3, HBD 1, PSA 43.78, QED 0.74
Compound (SMILES): O=C(CCc1ccc(NC(=O)C2CCCCC2)cc1)CCc1ccc(O)c(O)c1
InChIKey: YKTFAAPXNXIAMT-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 = 18340 nM (pChEMBL 4.739999771118164)
Descriptors: MW 395.5, ALogP 4.75, HBA 4, HBD 3, PSA 86.63, QED 0.56
Compound (SMILES): Cn1cncc1C(O)(c1ccc(Cl)cc1)c1ccc2nc(C#N)c(-c3ccccc3)c(C#N)c2c1
InChIKey: UZDYJRPUCGWNAM-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 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 475.94, ALogP 5.32, HBA 6, HBD 1, PSA 98.52, QED 0.38
Compound (SMILES): Cn1nc(Nc2cc(-c3ccccc3)nc3c2C(=O)NCC3)c2cccnc21
InChIKey: CHSNTVSQTLMNEZ-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 370.42, ALogP 3.06, HBA 6, HBD 2, PSA 84.73, QED 0.58
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCCc3cccc(F)c3)c12
InChIKey: CHQMLHDYCMGTPQ-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 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 435.52, ALogP 5.28, HBA 5, HBD 2, PSA 75.11, QED 0.39
Compound (SMILES): CCOC(=O)Nc1ccc2ncc(-c3cccnc3)n2n1
InChIKey: CEIVAPWZRJLAEW-UHFFFAOYSA-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 2.36, HBA 6, HBD 1, PSA 81.41, QED 0.8
Compound (SMILES): CCC(=O)N1CCC(C(=O)NCc2ccc(OC)cc2C(F)(F)F)CC1
InChIKey: IJNCJYJSEFDKFC-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 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 372.39, ALogP 2.98, HBA 3, HBD 1, PSA 58.64, QED 0.86
Compound (SMILES): CCCCCn1c(=O)n(CC(=O)NC(C)(C)C)c(=O)c2ccccc21
InChIKey: OCAQURGRCXRPCW-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 345.44, ALogP 2.27, HBA 5, HBD 1, PSA 73.1, QED 0.82
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3)c3ncccc23)CC1
InChIKey: QLIIOFAQVZTFLQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 370.48, ALogP 2.02, HBA 6, HBD 0, PSA 58.44, QED 0.7
Compound (SMILES): O=C(NCc1cccc(OCCSc2nc[nH]n2)c1)c1nc2ccccc2c(=O)[nH]1
InChIKey: OXTBPBSHWBJLJN-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of APMA-activated recombinant human MMP-2 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 422.47, ALogP 2.14, HBA 7, HBD 3, PSA 125.65, QED 0.29
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)c1cc(Cl)ccc1O
InChIKey: MCPWUIBJWQADSQ-XWGVYQGASA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of chymotrypsin-like activity of 26S proteasome beta 5 subunit in human U266 cells using Suc-LLVY-aminoluciferin as substrate after 1 hr by Proteosome-Glo luminescence assay
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.07, ALogP 3.65, HBA 5, HBD 4, PSA 124.6, QED 0.29
Compound (SMILES): COc1ccc(C(=O)C(CCC2CCN(Cc3cccc(C)c3)CC2)C(C)=O)cc1O
InChIKey: SECLJIGCOQQKHR-UHFFFAOYSA-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 analysis
Measurement: IC50 = 621 nM (pChEMBL 6.210000038146973)
Descriptors: MW 423.55, ALogP 4.79, HBA 5, HBD 1, PSA 66.84, QED 0.46
Compound (SMILES): Cc1nc(Cc2cccc(C(F)(F)F)c2)sc1-c1ccc(C(N)=O)c(F)c1
InChIKey: XLKRMCIFYFOPTD-UHFFFAOYSA-N
Target: G-protein coupled receptor 52 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T5
Assay: Agonist activity at human GPR52 expressed in CHO cells assessed as increase in cAMP level after 30 mins by AlphaScreen assay
Measurement: EC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 394.39, ALogP 4.97, HBA 3, HBD 1, PSA 55.98, QED 0.64
Compound (SMILES): Cc1c(C(=O)O)sc2nc(CCc3ccccc3)nc(NCCN)c12
InChIKey: HJJYRLAUIZJGEL-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 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 356.45, ALogP 2.85, HBA 6, HBD 3, PSA 101.13, QED 0.6
Compound (SMILES): COc1ccc2c(c1)c(CN1CCN(C)CC1)cn2S(=O)(=O)c1ccc(OC(F)(F)F)cc1
InChIKey: FZUXYTUGTOXPCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 37.8 nM (pChEMBL 7.420000076293945)
Descriptors: MW 483.51, ALogP 3.53, HBA 7, HBD 0, PSA 64.01, QED 0.53
Compound (SMILES): COC(CC(=O)O)c1ccc(OCc2cccc(-c3c(C)cccc3C)c2)s1
InChIKey: ZBUTWMPHRAVUBP-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human GPR40 expressed in CHO cells assessed as increase in intracellular Ca2+ flux by Fluo 4-AM dye based assay
Measurement: EC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 396.51, ALogP 5.77, HBA 4, HBD 1, PSA 55.76, QED 0.52
Compound (SMILES): Cc1cncc(CN2CCc3c(sc4ccc(F)cc34)C2)c1
InChIKey: SHIHZUZXOGVJLC-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 = 120.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 312.41, ALogP 4.3, HBA 3, HBD 0, PSA 16.13, QED 0.7
Compound (SMILES): COc1cc2c(cc1Nc1ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n1)CCN1C(N)=NCC21
InChIKey: XJPVLMZNDIDZRP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of ALK L1196M mutant (unknown origin) using TK as substrate after 30 mins by HTRF assay
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 542.07, ALogP 4.04, HBA 10, HBD 3, PSA 134.83, QED 0.4
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3ccnc(C)c3)ccc(CNC(=O)CCOC)c2cn1
InChIKey: LSLCINNAJSZAFZ-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.5, ALogP 3.4, HBA 5, HBD 3, PSA 105.24, QED 0.52
Compound (SMILES): O=C(NC(=S)Nc1ccc(S(=O)(=O)N(Cc2ccc(CO)o2)c2ccccc2)cc1)c1ccc2cccnc2c1
InChIKey: CBOYMEBRIQXMTH-UHFFFAOYSA-N
Target: G-protein coupled receptor 55 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2T6
Assay: Agonist activity at beta-galactosidase enzyme fragment-fused GPR55 (unknown origin) expressed in CHOK1 cells assessed as increase in N-terminal deletion beta-galactosidase mutant-tagged beta arrestin recruitment measured for 1 sec by chemiluminescence based pathhunter assay
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 572.67, ALogP 4.84, HBA 7, HBD 3, PSA 124.77, QED 0.23
Compound (SMILES): Clc1ccccc1-c1nnnn1CCCN1CCC(Cc2ccccc2)CC1
InChIKey: OVHFWRYXPMCGPE-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 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 395.94, ALogP 4.34, HBA 5, HBD 0, PSA 46.84, QED 0.6
Compound (SMILES): Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(=O)NCc3ccncn3)[nH]c3ccc(Cl)cc23)c1
InChIKey: IIHJPMNOLFWOFY-MRXNPFEDSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 NL4-3 reverse transcriptase His-tagged p66/p51 associated RNA dependent DNA polymerase activity expressed in Escherichia coli assessed as reduction in [3H]dTTP incorporation using poly(rA)/oligo(dT) as template/primer by scintillation counting analysis
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 526.02, ALogP 3.5, HBA 6, HBD 3, PSA 133.91, QED 0.34
Compound (SMILES): COc1ccc2c(c1CN1CCNCC1)O/C(=C\c1c[nH]c3nc(F)ccc13)C2=O
InChIKey: RPBJHBMJXPTLDV-ZDLGFXPLSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using 5-FAM-RSRHSSYPAGT-CONH2 as substrate after 2 hrs by electrophoretic mobility shift assay
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 408.43, ALogP 2.73, HBA 6, HBD 2, PSA 79.48, QED 0.51
Compound (SMILES): CCOc1nc(NC2CCCC2)nc(N2CCN(CC[18F])CC2)n1
InChIKey: YZVKVGCKZFEVIG-SJPDSGJFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Activity at CB2 receptor (unknown origin)
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.43, ALogP 1.72, HBA 7, HBD 1, PSA 66.41, QED 0.81
Compound (SMILES): Cc1cc([C@H]2CN(Cc3c(C)cccc3F)C[C@@H]2N(C)C)ccc1C(=O)N1CCN(CCO)CC1
InChIKey: TXWNEKUONHHMIK-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 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 482.64, ALogP 2.72, HBA 5, HBD 1, PSA 50.26, QED 0.66
Compound (SMILES): CSc1sc(C(=O)N(C)C)c2c1-c1sncc1CC2
InChIKey: OUDMXNMECYYWIJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P49336
Assay: Inhibition of CDK8 in human SW620 cells assessed as decrease in STAT1 phosphorylation at Ser727 after 2 hrs by Western blot method
Measurement: EC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 310.47, ALogP 3.39, HBA 5, HBD 0, PSA 33.2, QED 0.8
Compound (SMILES): COc1ccccc1/C=C/C(=O)c1cccc(O)c1O
InChIKey: KAKVHTAJCQSPLI-MDZDMXLPSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Antagonist activity at GAL4-DBD fused human FXR LBD expressed in HEK293T cells assessed as inhibition of CDCA-induced receptor activation after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 16200 nM (pChEMBL 4.789999961853027)
Descriptors: MW 270.28, ALogP 3, HBA 4, HBD 2, PSA 66.76, QED 0.51
Compound (SMILES): CCN1CCc2nc3ccc(C#N)cc3c(NCc3ccc(OC)c(Cl)c3)c2C1
InChIKey: BHHKINOUCSOPMW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of human recombinant PDE5A1 using FAM-labelled cGMP as substrate after 60 mins by fluorescence polarization assay
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 406.92, ALogP 4.76, HBA 5, HBD 1, PSA 61.18, QED 0.66