lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1cc(F)c2nc(N3CCOCC3)ccc2c1)c1ccco1
InChIKey: HTNMVAPQOMHTPJ-UHFFFAOYSA-N
Target: Serine hydroxymethyltransferase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P34897
Assay: Inhibition of His-tagged human recombinant SHMT2 expressed in Escherichia coli BLR(DE3) assessed as reduction in NADPH level using L-serine, THF and NADP+ incubated for 5 mins by SHMT2-MTHFD coupled reaction based fluorescence assay
Measurement: IC50 = 3550 nM (pChEMBL 5.449999809265137)
Descriptors: MW 341.34, ALogP 3.06, HBA 5, HBD 1, PSA 67.6, QED 0.79
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H]1CC=CCC[C@@H](C(=O)N[C@@H](Cc2ccc(OCc3ccccc3)cc2)C(=O)O)NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC1=O
InChIKey: NNXLBEKAUDEXOO-YFWIYJFLSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Agonist activity at GFP10 tagged human APJ receptor expressed in HEK293 cells harboring Rluc2-beta-arrestin1 assessed as increase in beta-arrestin1 recruitment after 30 mins by BRET-based luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1287.57
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(C)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C
InChIKey: MOKLZIWCIDCUEF-PYSKKACMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 2662.15
Compound (SMILES): NC[C@H](CCCCNC(=O)c1cccc(O)c1O)NC(=O)c1c(O)cccc1F
InChIKey: XIRDBUATCPJVEZ-LBPRGKRZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of recombinant human 5-lipoxygenase using arachidonic acid as substrate preincubated for 10 mins followed by susbtrate addition and measured after 10 mins by reverse phase HPLC method
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 405.43, ALogP 1.6, HBA 6, HBD 6, PSA 144.91, QED 0.28
Compound (SMILES): COc1c([C@H](C)Nc2ncnc(N)c2C#N)cc(Cl)c(C)c1-c1cncc(S(C)(=O)=O)c1
InChIKey: XNZMAFVFOMKHPS-LBPRGKRZSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin) using D-myophosphatidylinositol 4,5-bisphosphate as substrate incubated for 120 mins by [gamma-33P]ATP based SPA assay
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 472.96, ALogP 3.54, HBA 9, HBD 2, PSA 143.88, QED 0.55
Compound (SMILES): Cl.NCc1cc(=O)c2cccc(Br)c2o1
InChIKey: OZTIBPMMFFKXGU-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells assessed as reduction in amine oxidase activity in presence of 1,5-Diaminopentane incubated for 2 hrs by Amplex red based fluorescence assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 254.08, ALogP 2.01, HBA 3, HBD 1, PSA 56.23, QED 0.85
Compound (SMILES): O=C(CCCCCCC(=O)Nc1ccc(Nc2nc(NC3CCN(Cc4ccccc4)CC3)c3sccc3n2)cc1)NO
InChIKey: PABUBUHCFAQDCC-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of human HDAC6 using Arg-His-Lys-Lys (Ac) as substrate incubated for 2 hrs by fluorescence assay
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 601.78, ALogP 6.3, HBA 9, HBD 5, PSA 131.51, QED 0.06
Compound (SMILES): O=C(c1ccc(OC(F)(F)F)cc1)N1CCC(c2ncnc3cc(N4CCOCC4)cnc23)CC1
InChIKey: KDKCALNNEHIURA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13164
Assay: Inhibition of His-tagged MAP2K5 activated N-terminal GST-tagged recombinant human ERK5 (1 to 398 residues) expressed in Escherichia coli using biotin-Ahx-PPGDYSTTPGGTLFSTTPGGTRI peptide as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of ATP by TR-FRET assay
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 487.48, ALogP 3.78, HBA 7, HBD 0, PSA 80.68, QED 0.55
Compound (SMILES): O=C(O)c1ccc(NCc2c(-c3c(Cl)cccc3C(F)(F)F)noc2-c2cccs2)cc1
InChIKey: OYQVVGFWCTZBLC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at human N-terminal His6-tagged RORgammat LBD (265 to 518 residues) expressed in Escherichia coli BL21 (DE3) assessed as inhibition of N-terminal biotinylated co-activator SRC1 box2 peptide recruitment measured after 30 mins by TR-FRET assay
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 478.88, ALogP 7.05, HBA 5, HBD 2, PSA 75.36, QED 0.31
Compound (SMILES): COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@H](NC(=O)c1ncn(-c3cccc(Cl)c3F)c1C)c1cc-2ccn1.Cl.Cl
InChIKey: GRFBPSQUHXGFOO-VQRJTFEDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human activated factor XI using pyro-Glu-Pro-Arg-pNA as substrate by spectrophotometry
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 605.07, ALogP 6.44, HBA 7, HBD 3, PSA 127.24, QED 0.25
Compound (SMILES): CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ncnc4[nH]ncc34)c(F)c2)n(C2CCCC2)n1
InChIKey: UZNWTDFCVWLNSW-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human N-terminal GST-tagged FLT3 (564 to end residues) expressed by baculovirus in Sf21 insect cells measured after 10 mins in presence of [gamma-33P]ATP by scintillation counter method
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 478.53, ALogP 5.54, HBA 7, HBD 3, PSA 122.64, QED 0.35
Compound (SMILES): Cc1noc(-c2ccc3nc(Nc4cc(CN5CCN(CC(F)(F)F)CC5)ccn4)[nH]c3c2)n1
InChIKey: FZKOOFUVRBCBBS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TBK1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHD2
Assay: Inhibition of recombinant full length human N-terminal His-tagged TBK1 using biotin-labelled Ahx-GDEDFSSFAEPG peptide as substrate preincubated with enzyme for 15 mins followed by substrate addition and further incubated for 30 mins in presence of 10 uM of ATP by TR-FRET assay
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 472.48, ALogP 3.74, HBA 8, HBD 2, PSA 99, QED 0.44
Compound (SMILES): CC(C)CC1NCCc2cc(O)c(O)cc21
InChIKey: JTQIDIWFNQOTSR-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at beta2 adrenergic receptor in guinea pig tracheal smooth muscle assessed as inhibition of histamine-induced tracheal smooth muscle contraction by measuring spasmolysis preincubated for 15 mins in presence of beta adrenergic receptor antagonist propranolol followed by histamine addition
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 221.3, ALogP 2.33, HBA 3, HBD 3, PSA 52.49, QED 0.67
Compound (SMILES): CN1CCOc2c1cnn1c(-c3cccc(-c4cccc(NC5CCNCC5)c4)n3)nnc21
InChIKey: IRQZTXAUZZKHAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of His tagged human recombinant PIM1 using PIM tide (ARKRRRHPSGPPTA) as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 442.53, ALogP 2.85, HBA 9, HBD 2, PSA 92.5, QED 0.5
Compound (SMILES): Cn1c(Nc2ccc(-c3ccc(C#N)cc3)cc2)cc(=O)n(O)c1=O
InChIKey: SCUFBHSLGMPHLA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of full length recombinant HIV1 reverse transcriptase assessed as reduction in nonspecific internal cleavage using HTS1 substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 334.34, ALogP 2.07, HBA 7, HBD 2, PSA 100.05, QED 0.71
Compound (SMILES): COc1ccccc1S(=O)(=O)/C=C/c1ccncc1
InChIKey: UFSSGYKNMRZODA-DHZHZOJOSA-N
Target: Nuclear factor erythroid 2-related factor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16236
Assay: Activation of NRF2 in human U2OS cells co-expressing Keap1 assessed as induction of NRF2 translocation to nucleus after 6 hrs by beta-galactosidase based chemiluminescent assay
Measurement: EC50 = 1517 nM (pChEMBL 5.820000171661377)
Descriptors: MW 275.33, ALogP 2.53, HBA 4, HBD 0, PSA 56.26, QED 0.86
Compound (SMILES): CC1=C(C(=O)OCC(F)(F)F)C(c2ccoc2)NC(=O)N1
InChIKey: QJQPDNDVTDVUHM-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human recombinant A2B receptor expressed in human HEK293 cell membranes incubated for 30 mins by radioligand binding competition assay
Measurement: Ki = 588 nM (pChEMBL 6.230000019073486)
Descriptors: MW 304.22, ALogP 2.01, HBA 4, HBD 2, PSA 80.57, QED 0.84
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3ccc(C#N)cn3)ccc2F)Cn2ncnc2C(N)=N1
InChIKey: JFCUNFPTQJPQES-IBGZPJMESA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1 (unknown origin)
Measurement: IC50 = 6.026 nM (pChEMBL 8.220000267028809)
Descriptors: MW 390.38, ALogP 1.57, HBA 8, HBD 2, PSA 134.87, QED 0.7
Compound (SMILES): C#CC(=O)Nc1cccc2c1cc(C)n2-c1nc2c(c(NCc3ccccc3)n1)COCC2
InChIKey: SGQPFKSPNPUJFI-UHFFFAOYSA-N
Target: Transitional endoplasmic reticulum ATPase (SINGLE PROTEIN), Homo sapiens
UniProt: P55072
Assay: Inhibition of His-tagged p97 (unknown origin) in presence of ATP and PNP by UV-transparent microplate assay
Measurement: Ki = 32.8 nM (pChEMBL 7.480000019073486)
Descriptors: MW 437.5, ALogP 3.99, HBA 6, HBD 2, PSA 81.07, QED 0.46
Compound (SMILES): CCc1c(O)c2ccncc2n(CC)c1=O
InChIKey: GUUKRRCOCPNRSR-UHFFFAOYSA-N
Target: Lysine-specific demethylase 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P29375
Assay: Inhibition of full length human KDM5A using biotinylated H2NART(KMe3)QTARKSTGGKAPRKQLA-NTPEG-biotin as substrate after 30 to 40 mins using 1 uM of 2-OG as co-substrate by TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 218.26, ALogP 1.68, HBA 4, HBD 1, PSA 55.12, QED 0.83
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: WXJMNOKWJJRHJY-KZAUDZKBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Antagonist activity at rat alpha3beta2 nACHR expressed in Xenopus laevis oocytes assessed as inhibition of Ach-induced response at -70 mV holding potential by two electrode voltage-clamp assay
Measurement: IC50 = 3.37 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1623.85
Compound (SMILES): O=C(NC(CCCCCSSCCO)C(=O)Nc1cccc2cccnc12)OCc1ccccc1
InChIKey: OMEMORTXMDILLA-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6 (unknown origin)
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 513.69, ALogP 5.4, HBA 7, HBD 3, PSA 100.55, QED 0.2
Compound (SMILES): O=C1Nc2ccc(Nc3ccco3)cc2C1=Cc1ccc(O)cc1
InChIKey: OAOQHTRVKWMCBS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK3beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate measured after 60 mins by ADP-Glo luminescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.33, ALogP 4.22, HBA 4, HBD 3, PSA 74.5, QED 0.63
Compound (SMILES): Nc1nc2[nH]c(C3CCCC3)c(Cc3cccc(Cl)c3)c(=O)n2n1
InChIKey: SSYDLAOTEQIPAM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Displacement of [3H]-CCR2-RA-[R] from human CCR2 expressed in human U2OS cells incubated for 2 hrs by scintillation spectrometric method
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 343.82, ALogP 2.9, HBA 5, HBD 2, PSA 89.07, QED 0.76
Compound (SMILES): COc1cccc(Oc2c(NS(=O)(=O)c3ccc(SC)cc3)cc(C(=O)Nc3ccccc3)cc2OCCO)c1
InChIKey: TUVWXDAWMTZYAZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Displacement of radioligand from ETB receptor in human placenta cell membranes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 580.68, ALogP 5.63, HBA 8, HBD 3, PSA 123.19, QED 0.18
Compound (SMILES): NC(=S)NNc1ncnc2c1cnn2-c1ccc(F)cc1
InChIKey: NBAXLMLIHPLDGL-UHFFFAOYSA-N
Target: Arginase (SINGLE PROTEIN), Leishmania amazonensis
UniProt: O96394
Assay: Inhibition of recombinant Leishmania amazonensis arginase expressed in Escherichia coli using L-arginine as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 303.33, ALogP 1.11, HBA 6, HBD 3, PSA 93.68, QED 0.49
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(C)=O)CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: LHBFXZFDVLKQDE-GMLZCVKRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 = 4574 nM (pChEMBL 5.340000152587891)
Descriptors: MW 2480.08
Compound (SMILES): Clc1ccc2c(c1)C1(CCCC1)c1cc(Cl)ccc1N2CCc1nnn[nH]1
InChIKey: WZJAWYGFOABJRL-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95069
Assay: Activation of K2P2.1 (unknown origin) expressed in Xenopus oocytes assessed as effect on channel currents at -80 mV holding potential by two-electrode voltage clamp assay
Measurement: EC50 = 18300 nM (pChEMBL 4.739999771118164)
Descriptors: MW 400.31, ALogP 5.06, HBA 4, HBD 1, PSA 57.7, QED 0.67
Compound (SMILES): Cn1cc(-c2cc(F)ccc2N2CCN(CCCc3c[nH]c4ccc(F)cc34)CC2)cn1
InChIKey: HCSYMJAMUJUCPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of rat synaptosomes 5HT transporter assessed as reduction in [3H]serotonin reuptake incubated for 15 mins by scintillation counting method
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 435.52, ALogP 4.6, HBA 4, HBD 1, PSA 40.09, QED 0.48
Compound (SMILES): O=C(O)c1ccc(Nc2ccnc(SCC(=O)c3ccc(-c4ccccc4)cc3)n2)cc1
InChIKey: SMLXCUULIBNDBT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human N-terminal GST tagged VEGFR-2 expressed in baculovirus infected Sf9 cells using poly (Glu,Tyr) 4:1 as substrate in presence of ATP by Kinase-Glo luminescence assay
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 441.51, ALogP 5.56, HBA 6, HBD 2, PSA 92.18, QED 0.21
Compound (SMILES): Nc1ncnc2c3c(n(-c4ccc(NC(=O)Cc5cc(C(F)(F)F)no5)cc4)c12)CCC3
InChIKey: YCZXESZKFMDAKR-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Displacement of kinase tracer 236 from recombinant human His-tagged CSF1R cytoplasmic domain (538 to 910 residues) expressed in baculovirus-infected insect cells measured after 5 hrs by TR-FRET based LanthaScreen assay
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 442.4, ALogP 3.68, HBA 7, HBD 2, PSA 111.86, QED 0.5
Compound (SMILES): C[C@@H]1CN(c2c(C(F)(F)F)cnc3ccccc23)CC[C@@H]1C(=O)N1CCn2c(nnc2C(F)(F)F)C1
InChIKey: FUHBKMJQHPRILR-KGLIPLIRSA-N
Target: 7-alpha-hydroxycholest-4-en-3-one 12-alpha-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNU6
Assay: Inhibition of CYP8B1 in human liver microsomes using 7alpha-hydroxy-4-cholesten-3-one as substrate preincubated followed by substrate addition in presence of NADPH and measured after 45 mins by ESI-MS analysis
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 512.46, ALogP 4.37, HBA 6, HBD 0, PSA 67.15, QED 0.48
Compound (SMILES): C=C[C@H]1[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C2C(=O)N3CCc4c([nH]c5ccccc45)[C@@H]3C[C@H]21
InChIKey: LBRPLJCNRZUXLS-IUNANRIWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in CHOK1 cells incubated for 16 hrs followed by forskolin-stimulation and measured after 2 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.53, ALogP 0.47, HBA 8, HBD 5, PSA 144.71, QED 0.38
Compound (SMILES): COc1cc(C(=O)N2CCc3c(c(=O)oc4c(C)c(N5CCN(C)CC5)ccc34)C2)ccc1NS(C)(=O)=O
InChIKey: JYXFPWJRSZGEBC-UHFFFAOYSA-N
Target: Bifunctional methylenetetrahydrofolate dehydrogenase/cyclohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P13995
Assay: Inhibition of recombinant MTHFD2 (unknown origin) using THF as substrate incubated for 30 mins in presence of NAD
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 540.64, ALogP 2.43, HBA 8, HBD 1, PSA 112.4, QED 0.49
Compound (SMILES): CC(=O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](C)N)C(C)C)C(C)C
InChIKey: JUHSSTRZRRFGHA-LKWYEZMBSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Binding affinity to TFPI (unknown origin) incubated for 1.5 hrs using tracer peptide JBT0131 by screening ELISA
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 1938.27
Compound (SMILES): Cc1ccc2[nH]cc(CCNCc3ccc(-c4ccc(O)cc4)o3)c2c1
InChIKey: ITDSKRBULWCGTL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from human 5-HT6R expressed in HEK293 cells after 1 hr by microbeta plate reader analysis
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 346.43, ALogP 4.77, HBA 3, HBD 3, PSA 61.19, QED 0.44
Compound (SMILES): CCCCc1nc(Cl)c(CNC(=O)C(CS)C(C)c2ccccc2)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIKey: OEVSLBZMZPFDRC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of Europium-labeled angiotensin-2 from human AT1 receptor expressed in CHOK1 cell membranes after 120 mins by DELFIA
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 590.19, ALogP 7.26, HBA 5, HBD 3, PSA 84.22, QED 0.14
Compound (SMILES): Fc1cccc2c1C1=NCCN1C(=S)S2
InChIKey: JUBLKPGWZRDUPQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant human full length C-terminal FLAG-tagged HDAC1 expressed in baculovirus infected Sf9 cells using Boc-Lys(Ac)-AMC as substrate incubated for 1 hr by fluorescence based assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 238.31, ALogP 2.28, HBA 3, HBD 0, PSA 15.6, QED 0.64
Compound (SMILES): O=C(O)COc1ccc(NCc2cccc(-c3ccccc3Cl)c2)cc1F
InChIKey: YYIWPZMHFXASAM-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at FFA1 receptor (unknown origin) stably expressed in CHO cells assessed as increase in calcium flux by Fluo4-AM based FLIPR assay
Measurement: EC50 = 19.3 nM (pChEMBL 7.710000038146973)
Descriptors: MW 385.82, ALogP 5.22, HBA 3, HBD 2, PSA 58.56, QED 0.58
Compound (SMILES): Clc1ccc(-c2nc3sccn3c2COCCc2ccc(Cl)c(Cl)c2)cc1
InChIKey: GSUDPDTUFUNPQG-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14994
Assay: Agonist activity at human constitutive androstane receptor expressed in HepG2 cells co-expressing CYP2B6 incubated for 23 hrs by One-Glo luciferase reporter gene assay
Measurement: EC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 437.78, ALogP 6.78, HBA 4, HBD 0, PSA 26.53, QED 0.31
Compound (SMILES): CC(=O)/C=C/[C@H](CCc1ccccc1)NC(=O)[C@H](CCc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: QMOMBQFKZYVOOI-IJBDPECFSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of Trypanosoma brucei rhodesiense rhodesain expressed in Pichia pastoris assessed as inhibition constant measured for 30 mins using Cbz-Phe-Arg-AMC as substrate by fluorescence assay
Measurement: Ki = 5.54 nM (pChEMBL 8.260000228881836)
Descriptors: MW 498.62, ALogP 5.18, HBA 4, HBD 2, PSA 84.5, QED 0.32
Compound (SMILES): O=C(NCc1ccccc1N1CCOCC1)c1csc(CCNCc2nc3ccccc3[nH]2)n1
InChIKey: HXQDRYQWCQHXRN-UHFFFAOYSA-N
Target: Ferroportin (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NP59
Assay: Binding affinity to C-terminal FLAG-tagged human ferroportin expressed in Pichia pastoris assessed as reduction in inhibition of binding of TMR-hepcidin to Fpn incubated for 90 mins by fluorescence polarization assay
Measurement: IC50 = 846 nM (pChEMBL 6.070000171661377)
Descriptors: MW 476.61, ALogP 3.12, HBA 7, HBD 3, PSA 95.17, QED 0.32
Compound (SMILES): COc1ccncc1C(=O)Nc1cc(S(C)(=O)=O)ccc1N1CCC(Oc2ccc(F)cc2F)CC1
InChIKey: FLCQYBCPMCKPEE-UHFFFAOYSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Modulator activity at GPR6 receptor (unknown origin) expressed in CHO-K1 cells assessed as inhibition of constitutive cAMP activity incubated for 45 mins by Eu-cAMP tracer based HTRF Ultra cAMP assay
Measurement: EC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 517.55, ALogP 4.07, HBA 7, HBD 1, PSA 97.83, QED 0.5
Compound (SMILES): CCCCCCCCOc1ccc(NC(=O)c2ccncc2)cc1-n1cnnn1
InChIKey: QPEXRMLGBSTMNY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine xanthine oxidase assessed as reduction in uric acid formation using xanthine as substrate preincubated for 10 mins followed by substrate addition measured at first 2 mins by spectrophotometric analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 394.48, ALogP 4.05, HBA 7, HBD 1, PSA 94.82, QED 0.49
Compound (SMILES): Cc1c(NC(=O)C(c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)ccc(F)c1CCC(=O)O
InChIKey: QKEDBNBCEXEBSG-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of human recombinant FLAG-tagged PTGES expressed in baculovirus infected Hi-5 insect cells using prostaglandin H2 as substrate preincubated for 20 mins followed by substrate addition and incubated for 60 sec by TR-FRET assay
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 494.99, ALogP 6.78, HBA 3, HBD 2, PSA 79.29, QED 0.36
Compound (SMILES): COc1cccc([C@@H](C)NC(=O)c2ccc(-c3ccnc(C)c3)cc2)c1
InChIKey: MTUNWFCHOBAQCN-MRXNPFEDSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of human GST-tagged catalytic ROCK1 expressed in baculovirus system using STK S2 peptide substrate and and 33P-ATP after 60 mins by HTRF assay
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 346.43, ALogP 4.56, HBA 3, HBD 1, PSA 51.22, QED 0.74
Compound (SMILES): CCCCN(CCCC)C(=O)c1cc(C)n(-c2ccccc2C(=O)N2Cc3ccccc3C[C@H]2CN)n1
InChIKey: CLINUOVVDXSAST-VWLOTQADSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of fluorescein labelled Puma-BH3 peptide from human BCl2 expressed in Escherichia coli BL21 (DE3) pLysS cells incubated for 2 hrs by fluorescence polarization assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 501.68, ALogP 4.75, HBA 5, HBD 1, PSA 84.46, QED 0.43
Compound (SMILES): O=C(Nc1nc(-c2ccc(O)cc2)c(CC2CCCCC2)s1)c1cc(O)c(O)c(O)c1
InChIKey: IZVKRXXSLXDODF-UHFFFAOYSA-N
Target: Phospholipid transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P55058
Assay: Inhibition of PLTP in plasma (unknown origin) assessed as reduction in phospholipid transfer from phospholipid liposome to HDL measured after 1 hr
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 440.52, ALogP 5.01, HBA 7, HBD 5, PSA 122.91, QED 0.36
Compound (SMILES): CC(C)Nc1nc(C#N)cnc1N1CCC([C@@H](F)c2ccc(F)cc2F)CC1
InChIKey: QENDOAGTFPJVJN-GOSISDBHSA-N
Target: G-protein coupled receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P46095
Assay: Antagonist activity at GPR6 (unknown origin) expressed in CHOK1 cells assessed as reduction in cAMP accumulation incubated for 45 mins and measured after 10 mins by Eu-cAMP tracer-based HTRF assay
Measurement: EC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 389.43, ALogP 4.37, HBA 5, HBD 1, PSA 64.84, QED 0.82
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H]2CSSC[C@H](NC(=O)CN)C(=O)N[C@@H](CSSC[C@@H](C(N)=O)NC1=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
InChIKey: QAIHOBDHHLOTET-ROBVYAHVSA-N
Target: Nicotinic acetylcholine receptor alpha6/alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Inhibition of human alpha6/alpha3beta4 nAChR expressed in Xenopus laevis oocytes assessed as inhibition of acetylcholine-induced current response measured after 5 min by two-electrode voltage-clamp method
Measurement: IC50 = 70.9 nM (pChEMBL 7.150000095367432)
Descriptors: MW 1666.91
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3ccc(OC)cc3)CC2C)cc1
InChIKey: ZQKCHIRJVKTOHH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at human D3R expressed in CHOK1 cells assessed as induction of beta-arrestin recruitment measured after 90 mins by beta-galactosidase based PathHunter assay
Measurement: EC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 384.48, ALogP 2.93, HBA 5, HBD 0, PSA 51.24, QED 0.73
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2nnnc2C(c2ccccc2)c2ccccc2)CC1
InChIKey: IPUKOWSQRNYJJD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 482.63, ALogP 4.46, HBA 7, HBD 0, PSA 59.31, QED 0.31
Compound (SMILES): NC(=O)c1cc(-c2ccccc2)cc2c([C@@H]3C[C@H]4CC[C@@H](C3)S4(=O)=O)c[nH]c12
InChIKey: GCARWYOHEWGQRC-OSYLJGHBSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of recombinant human C-terminal GST-tagged IKKbeta (1 to 737 residues) expressed in baculovirus expression system using GST-IkBalpha substrate measured after 30 mins by TR-FRET assay
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 394.5, ALogP 3.76, HBA 3, HBD 2, PSA 93.02, QED 0.71
Compound (SMILES): Cl.Nc1ccc(Nc2cccc(C(=O)O)c2)c2ccccc12
InChIKey: BLZJLAHEXBFGDC-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Non-competitive inhibition of N-terminal His6-tagged human CDC25B (377 to 550 residues) expressed in Escherichia coli BL21(DE3) cells using OMFP as substrate by double reciprocal Lineweaver-Burk plot analysis
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 278.31, ALogP 3.86, HBA 3, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): COc1ccc2c(c1O)CN1CCc3cc(O)c(O)cc3C1C2
InChIKey: WDZUKYLSGVBAHN-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Antagonist activity at D1 receptor (unknown origin) expressed in CHOK1 cells assessed as inhibition of SKF38393-induced cAMP accumulation measured after 30 mins
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 313.35, ALogP 2.47, HBA 5, HBD 3, PSA 73.16, QED 0.71
Compound (SMILES): Nc1ncnc2c(C(=O)Nc3cccc4c3c(Br)nn4Cc3cccc(F)n3)csc12
InChIKey: FMMQTCCMEZEMBB-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonist activity at recombinant human N-terminal His6-tagged FMS (538 to end residues) expressed in baculovirus infected Sf21 insect cells using IGF-R1tide as substrate in presence of [gamma-33P]-ATP or [gamma-32P]-ATP
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.34, ALogP 4.22, HBA 8, HBD 2, PSA 111.61, QED 0.36
Compound (SMILES): Nc1ccccc1NC(=O)CCCCCNc1ccccc1
InChIKey: RMNSKKUFRXPOEG-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human recombinant C-terminal His/FLAG-tagged HDAC1 using Boc-Lys-(epsilon-Ac)-AMC as fluorogenic substrate incubated for 90 mins by fluorescence based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 297.4, ALogP 3.88, HBA 3, HBD 3, PSA 67.15, QED 0.51
Compound (SMILES): CCc1ccc(C(=O)Nc2cccc(C(F)(F)F)c2)cc1-c1cccc(-c2cnc3cnccn23)c1
InChIKey: CNFBVUCODRZQOP-UHFFFAOYSA-N
Target: Epithelial discoidin domain-containing receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q08345
Assay: Inhibition of recombinant human GST-tagged DDR1 catalytic domain (440 to 876 residues) expressed in baculovirus expression system using Fluorescein-poly GAT as substrate incubated for 1 hr in presence of ATP by LanthaScreen Eu kinase assay
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 486.5, ALogP 6.9, HBA 4, HBD 1, PSA 59.29, QED 0.29
Compound (SMILES): COc1ccccc1C1CCN(c2nc(C3CC3)nc3ccc(N(C)CCO)c(C)c23)CC1
InChIKey: QXLVNYAHZKHCDJ-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assay media containing Ham's F12 supplemented with 10% fetal bovine serum and 0.4 mg/mL G418 at a concentration of 1.0×106 cells per mL into black, 384-well assay plates with clear bottoms using a Multidrop liquid handler. Assay plates are incubated at 37° C. in 5% CO2. The next day, the assay plates are aspirated to remove growth media and washed once with 20 uL of DPBS. The DPBS is then aspirated from the assay plate and replaced with 25 uL of Fluo-4 NW calcium dye prepared according to the manufacturer's recommendations then the plates are incubated for 1 hour at 37° C. Following the incubation in the presence of dye, the assay is run on a Molecular Devices FlexStation-III using 494 excitation and 516 emission wavelengths set to read for 90 seconds with the addition at 18 seconds of 5 uL of 6× final concentration of test compounds and peptide control diluted in assay media containing 0.1% BSA and no more than 9% DMSO to yield a maximum final DMSO concentration of 1.5%. Percent activation is calculated based on the maximum response minus the minimum value over the time course relative to the neurotensin 1 control peptide at 100 pM. EC50 values were calculated for those compounds tested in 8-point dose dependent response.
Measurement: EC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 446.6, ALogP 4.64, HBA 6, HBD 1, PSA 61.72, QED 0.57
Compound (SMILES): COc1ccccc1-c1nc2cc(N)ncc2s1
InChIKey: GHLWRXIUKBADKW-UHFFFAOYSA-N
Target: Large T antigen (SINGLE PROTEIN), JC polyomavirus
UniProt: P03072
Assay: Inhibition of helicase activity of JC polyomavirus LTAg (E264 to D628 residues) expressed in Escherichia coli using Cy5/BHQ3 dsDNA pre-incubated for 20 mins and measured after 120 to 180 mins by fluorescence based assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 257.32, ALogP 2.95, HBA 5, HBD 1, PSA 61.03, QED 0.77
Compound (SMILES): CC1(c2ccc(C#N)cc2)NC(=O)N(CC(=O)c2ccc(Cl)s2)C1=O
InChIKey: BOZFLNZQVHNLDH-UHFFFAOYSA-N
Target: Decaprenylphosphoryl-beta-D-ribose oxidase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WJF1
Assay: Inhibition of Mycobacterium tuberculosis DprE1 expressed in Escherichia coli BL21(DE3) cells
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 373.82, ALogP 2.92, HBA 5, HBD 1, PSA 90.27, QED 0.66
Compound (SMILES): COc1ccc([C@H](NC(=O)[C@H](Cc2cccc(Cl)c2)NC(=O)CNC(=O)c2ccccn2)C(=O)N[C@H](C(=O)C(F)(F)C(=O)NCC(F)(F)F)C(C)C)cc1
InChIKey: KWYVWPURLASZOP-MYKRZTLLSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of N-terminal 6xHis-SUMO tagged human HTRA1 catalytic-PDZ domain (D161 to P480 residues) expressed in Escherichia coli BL21 (DE3) cells using Mca-Ile-Arg-Arg-Val-Ser-Tyr-Ser-Phe-Lys(Dnp)-Lys as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs by fluorescence method
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 783.15, ALogP 3.08, HBA 8, HBD 5, PSA 184.69, QED 0.1
Compound (SMILES): C[C@H](c1ccc(-c2c(O)cc(Cl)c3[nH]c(=O)c4ccccc4c23)cc1)N(C)C
InChIKey: QJNUHHSEZLOTIY-CYBMUJFWSA-N
Target: Lymphokine-activated killer T-cell-originated protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KB5
Assay: Inhibition of human TOPK using MBP as substrate after 2 hrs in presence of [gamma-33P]-ATP by filter-binding method
Measurement: IC50 = 26.13 nM (pChEMBL 7.579999923706055)
Descriptors: MW 392.89, ALogP 5.33, HBA 3, HBD 2, PSA 56.33, QED 0.46
Compound (SMILES): CC(/C=N/Nc1nc(N)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)Cc1ccc(C(C)C)cc1
InChIKey: AIOSZHDLBCMUEO-FXDAFLNFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human cloned adenosine receptor A1 expressed in CHO-K1 cell membranes incubated for 60 mins by microbeta counting method
Measurement: Ki = 9502 nM (pChEMBL 5.019999980926514)
Descriptors: MW 469.55, ALogP 1.42, HBA 11, HBD 5, PSA 163.93, QED 0.24
Compound (SMILES): CSc1nnc(CCCO)n1-c1cccnc1
InChIKey: YFJCJVSUEUFSJU-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Inhibition of human TLR8 expressed in HEK-Blue cells assessed as inhibition of R848-induced NF-kappaB activation measured after 24 hrs by quanti-blue based SEAP reporter gene assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 250.33, ALogP 1.31, HBA 6, HBD 1, PSA 63.83, QED 0.81
Compound (SMILES): O=C1NC(=O)/C(=C\c2ccc(C(=O)NC[C@@H]3C[C@@H](SC(c4ccccc4)(c4ccccc4)c4ccccc4)CN3C(=O)c3ccccc3C(=O)c3ccc(F)cc3F)cc2)S1
InChIKey: XSCZRVUQXBBTRO-MKNPRXRUSA-N
Target: 85/88 kDa calcium-independent phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60733
Assay: Inhibition of human recombinant calcium-independent PLA2 using PLPC as substrate assessed as reduction in 16:0 LPC formation after 30 mins by HPLC-MS analysis
Measurement: IC50 = 1390 nM (pChEMBL 5.860000133514404)
Descriptors: MW 849.98, ALogP 9.26, HBA 7, HBD 2, PSA 112.65, QED 0.07
Compound (SMILES): CC(C)(C)C(=O)N1CCCC1c1cccc(F)c1
InChIKey: KAKAXRVKJWUSTC-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of (14-(2-{[3-({2-{[4-(cyanomethyl)phenyl]amino}-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-4-pyrimidinyl}amino)propyl]amino}-2-oxoethyl)-16,16,18,18-tetramethyl-6,7,7a,8a,9,10,16,18-octahydrobenzo[2''3'']indolizino[8'',7'':5',6']pyrano[3',2':3,4]pyrido-[1,2-a]indol-5-ium-2-sulfonate binding to human GST/His-tagged RIP1 (1 to 375) expressed in baculovirus expression system preincubated for 10 mins followed by fluorescently labeled ATP-competitive ligand addition and measured after 20 mins by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 249.33, ALogP 3.54, HBA 1, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): Cc1nc2c(F)cc(-c3nc(Nc4ccc5c(n4)CCN(CCN(C)C(N)=S)C5)ncc3F)cc2n1C(C)C
InChIKey: DKTHMZUTCUNQAZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: LANCE Ultra ULight Assay: 1. Take 10 mM stock solution of the test compound, in 96-well compound plate, DMSO was used to dilute the compound to an initial concentration of 100x, then this concentration was used as the first concentration, 3-fold diluted to make 10 serial concentrations; 1 μL each serial dilution was then added to 19 μL 1x reaction buffer to prepare 5x compound for use; 2 μL 5x compound was transferred from 96-well plate to 384-well plate; compound-free control well was added with 2 μL the following liquid: 1x reaction buffer with the addition of 1 μL DMSO; 2 μL 250 mM EDTA was added to the Min control well.2.1x reaction buffer was used to formulate the kinase, substrate and ATP into a 2.5xenzyme/substrate mixture and 2.5xATP solution respectively. In the experiment, the final concentration of CDK4/CycD3 kinase is 0.76 ng/μL, the final concentration of ATP is 8 μM; the final concentration of CDK6/CycD3 kinase is 0.5 ng/μL, the final concentration of ATP is 50M; the final concentration of CDK2/CycA2 kinase is 0.86 ng/μL, the final concentration of ATP is 1 μM; the final concentration of CDK2/CycE1 kinase is 1.016 ng/μL, the final concentration of ATP is 20M; 2.5xenzyme/substrate mixture was added to a 384-well plate, incubated at room temperature for 5 minutes; then added with 2.5xATP solution, reacted at room temperature for 30 minutes.3. LANCE Detection Buffer was used, 1xto prepare 2xLANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) for use. After the enzymatic reaction was continued for 30 minutes, 10 mM EDTA was added to 384-well plate and the mixture was reacted at room temperature for 5 minutes. Then LANCE Ultra Europium-anti-phospho-eIF4E-binding protein 1 (Thr37/46) was added, reacted at room temperature for 1 hour.4. The 384-well plate was placed in HERAEUS Multifuge X1R centrifuge, centrifuged at 2000 rpm for 2 minutes; data were measured on EnVision, 337 nM wavelength laser was used as the excitation light, test at RFU665 nM and RFU615 nM, and RFU665 nM/RFU615 nM x10000 was used as the final data for analysis.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 551.67, ALogP 4.33, HBA 8, HBD 2, PSA 101.02, QED 0.33
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCc2cn(CC(=O)c3ccc(Br)cc3)nn2)cc1
InChIKey: UOIBJQFQKAAYDM-OCKHKDLRSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human recombinant COX2 catalytic activity using arachidonic acid as substrate pre-incubated for 10 mins followed by substrate addition and measured after 2 mins by ELISA method
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 515.41, ALogP 3.99, HBA 8, HBD 1, PSA 86.11, QED 0.29
Compound (SMILES): C[C@H](N)C(=O)NCc1ccc(Oc2ccccc2F)c(F)c1.Cl
InChIKey: ZFPYNPRVHLPRRX-PPHPATTJSA-N
Target: Histone-arginine methyltransferase CARM1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86X55
Assay: Inhibition of full-length Halo-tagged human CARM1 (1 to 608 residues) expressed in 293-F cells using [3H]-SAM and biotinylated histone peptides by scintillation proximity based radiometric assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 306.31, ALogP 2.72, HBA 3, HBD 2, PSA 64.35, QED 0.89
Compound (SMILES): O=C(c1ccc(Cl)cc1O)N1CCC2(CCC2)C1
InChIKey: BSIGLPVSMUKMDB-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of TNAS binding to human sepiapterin reductase by 19F-NMR spectra analysis
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 265.74, ALogP 3.06, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C([O-])CN1C(=O)S/C(=C\c2ccc(Sc3nc4ccccc4[nH]3)o2)C1=O.[Na+]
InChIKey: QEERFKDXCQFXDZ-OZLKFZLXSA-M
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of Myc (unknown origin) expressed in HEK293T cells incubated for 16 hrs by firefly/renilla luciferase reporter gene assay
Measurement: IC50 = 33650 nM (pChEMBL 4.46999979019165)
Descriptors: MW 401.43, ALogP 3.43, HBA 7, HBD 2, PSA 116.5, QED 0.62
Compound (SMILES): CCN1CCC(c2cc3nc(N4CCCN(C)CC4)nc(NC4CCN(C)CC4)c3cc2OC)CC1
InChIKey: GWCXSYHLYREIAK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of N-terminal GST tagged human recombinant EHMT2 (785 to 1210 residues) expressed in baculovirus infected Sf9 insect cells assessed as reduction in conversion of SAH to AMP using histone H3 as substrate and SAH as cosubstrate incubated for 30 mins by AMP Glo detection assay
Measurement: IC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 495.72, ALogP 3.49, HBA 8, HBD 1, PSA 60, QED 0.65
Compound (SMILES): CNCCNC(=O)c1c(-c2ccccc2)c([C@H](C)Nc2ncnc(N)c2C#N)nc2ccc(F)cc12
InChIKey: YMHUMUWJNIVIFZ-HNNXBMFYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of polyHis tagged full length recombinant PI3Kbeta (unknown origin) expressed in Sf9 cells co-expressing p85 incubated for 20 mins by alpha screen assay
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 484.54, ALogP 3.41, HBA 8, HBD 4, PSA 141.64, QED 0.28
Compound (SMILES): CC(=O)N[C@@H](C)C(=O)SN[C@@H](CCCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WULNGTQLUMPOHE-QHLIUQDXSA-N
Target: Amylin receptor AMY3; CALCR/RAMP3 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60896
Assay: Agonist activity at human amylin receptor expressed in BHK570 cells co-expressing RAMP3 assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.036 nM (pChEMBL 10.4399995803833)
Descriptors: MW 3634.22
Compound (SMILES): Cc1cc(C)c(-c2cc(NC(=O)CSCC(=O)NCc3ccc(F)cc3)n(-c3ccccc3)n2)cc1C
InChIKey: WNBCWNUHZQIEPY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Reversal of P-gp mediated multidrug resistance in human DU145-TxR cells overexpressing P-gp assessed as potentiation of paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 at 3 uM after 48 hrs by MTT assay (Rvb = 2120 nM)
Measurement: IC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 516.64, ALogP 5.59, HBA 5, HBD 2, PSA 76.02, QED 0.3
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCCSc3nnc(-c4ccccc4)[nH]3)CC2)CC1
InChIKey: UNDYONYPTZDMOJ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]IABN from recombinant human D3 receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 477.68, ALogP 5.35, HBA 6, HBD 1, PSA 57.28, QED 0.35
Compound (SMILES): C[C@@]1(c2cc(NC(=O)c3cnc(OCF)cn3)ccc2F)C[C@@H](C(F)F)SC(N)=N1
InChIKey: YCQCOERWQMZZQJ-UGSOOPFHSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2 (unknown origin)
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 443.43, ALogP 3.47, HBA 7, HBD 2, PSA 102.49, QED 0.66
Compound (SMILES): Cc1c(C#Cc2cnc3cnc(-c4ccc(N)cc4)cn23)cccc1C(=O)Nc1cc(CN2CCN(C)CC2)cc(-c2ccccc2)c1
InChIKey: ZNNDCLZKVULOKL-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of recombinant human His-tagged TrkA catalytic domain (441 to 796 residues) expressed in baculovirus expression system using tyr 01 as substrate incubated for 1 hr by Z'-Lyte assay
Measurement: IC50 = 7.34 nM (pChEMBL 8.130000114440918)
Descriptors: MW 631.78, ALogP 6.35, HBA 7, HBD 2, PSA 91.79, QED 0.16
Compound (SMILES): CC(C)(CC(c1ccc(F)cc1)c1ccc(F)cc1)NC[C@H](O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: PBWAFYKWWMLLGW-VWLOTQADSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta1 adrenergic receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 60 mins by HTRF assay
Measurement: EC50 = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 478.54, ALogP 5.14, HBA 4, HBD 4, PSA 85.35, QED 0.28
Compound (SMILES): O=C(Nc1ccc(OS(=O)(=O)c2cccc3cccnc23)cc1)c1ccc2ccccc2c1
InChIKey: TWEFGKUVOCMLJM-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human NPP2 expressed in African green monkey COS7 cell membranes pre-incubated for 5 mins before pNP-TMP substrate addition and further incubated for 35 mins by colorimetric method
Measurement: IC50 = 2461 nM (pChEMBL 5.610000133514404)
Descriptors: MW 454.51, ALogP 5.41, HBA 5, HBD 1, PSA 85.36, QED 0.36
Compound (SMILES): CCc1ccc(Cc2cc3c(cc2F)CO[C@]32O[C@H](C)[C@@H](O)[C@H](O)[C@H]2O)s1
InChIKey: FEMMNKQITNDNJD-RDHZRAOUSA-N
Target: Sodium/glucose cotransporter 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31639
Assay: Inhibition of human full length SGLT2 expressed in NIH3T3 cells measured after 1 hr in presence of [14C]-methyl-alpha -D-glucopyranoside by scintillation counter method
Measurement: IC50 = 26.2 nM (pChEMBL 7.579999923706055)
Descriptors: MW 394.46, ALogP 2.22, HBA 6, HBD 3, PSA 79.15, QED 0.74
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CO)NC(=O)CCC(=O)NCCCOCCOCCOCCCNC(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)O
InChIKey: HFGAEOPVHLHWMY-WRJPWSHRSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 4509.22
Compound (SMILES): CC(=O)N1N=C(c2ccc(OS(N)(=O)=O)cc2)CC1c1ccc(Cl)cc1
InChIKey: RJZGMGAAMZVUBB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 assessed as inhibitory constant incubated for 15 mins by phenol red dye based stopped flow assay
Measurement: Ki = 1137.1 nM (pChEMBL 5.940000057220459)
Descriptors: MW 393.85, ALogP 2.62, HBA 5, HBD 1, PSA 102.06, QED 0.86
Compound (SMILES): COc1ccc2sn(CCc3ccccc3)c(=O)c2c1
InChIKey: YCUOYGVDNBVMQD-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of recombinant rat MGL expressed in human HeLa cells using 2-oleoylglycerol as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by LC-MS analysis
Measurement: IC50 = 568 nM (pChEMBL 6.25)
Descriptors: MW 285.37, ALogP 3.31, HBA 4, HBD 0, PSA 31.23, QED 0.74