lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1c(CCN2CCOCC2)c2cc(Br)ccc2n1CC(=O)NC1CCCC1
InChIKey: NQTSAIIGSOPHFP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human CB2 receptor expressed in CHO cells coexpressing Galpha16 assessed as reduction in forsklin-induced cAMP production incubated for 30 mins by cAMP Hunter assay based fluorometric analysis
Measurement: EC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 448.41, ALogP 3.65, HBA 4, HBD 1, PSA 46.5, QED 0.73
Compound (SMILES): Nc1ccc(-c2c(-c3ccc(F)cc3)nc3c(N4CCOCC4)nccn23)cc1
InChIKey: VZCBGEGPNOADKG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel gamma-8 subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8VHW5
Assay: Negative allosteric modulation of TARPgamma8 in rat hippocampal neurons assessed as inhibition of glutamate-induced current at 10 uM at -60 mV holding potential by patch-clamp electrophysiology method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 389.43, ALogP 3.62, HBA 6, HBD 1, PSA 68.68, QED 0.54
Compound (SMILES): c1ccc(-c2nn3cnnc3s2)c(OCCN2CCOCC2)c1
InChIKey: IOEVDWRJZKTXQM-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 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 331.4, ALogP 1.56, HBA 8, HBD 0, PSA 64.78, QED 0.71
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](Cc1ccc(I)cc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: IDNWCPOBBHGCML-SSUZURRFSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Mus musculus
UniProt: P33033
Assay: Agonist activity at mouse MC3R expressed in HEK293 cells co-expressing CRE/beta-galactosidase reporter gene after 6 hrs by beta-galactosidase cAMP assay
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 750.64, ALogP 0.48, HBA 7, HBD 7, PSA 231.26, QED 0.11
Compound (SMILES): O=C(Nc1cccs1)c1ccccc1Sc1ccc([N+](=O)[O-])cc1
InChIKey: YLTWPRUQABYKNH-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P29990
Assay: Inhibition of His-tagged DENV2 NS2B-NS3 serine protease expressed in Escherichia coli BL21 using Boc-Gly-Arg-Arg-7-amino-4-methylcoumarin as substrate measured after 10 mins by fluorometric assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 356.43, ALogP 5.06, HBA 5, HBD 1, PSA 72.24, QED 0.51
Compound (SMILES): O=C(c1cnn(-c2nn3cc(F)cc3c(=O)[nH]2)c1)N1CCC(CC(F)(F)F)CC1
InChIKey: CDENGVCSRQCHCR-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.35, ALogP 2.15, HBA 6, HBD 1, PSA 88.29, QED 0.67
Compound (SMILES): COc1ccc(C(C)(C)C(=O)NCCCn2cncc2C)cc1OC
InChIKey: VMQVIZIOFJDWEI-UHFFFAOYSA-N
Target: Glutaminyl-peptide cyclotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16769
Assay: Inhibition of recombinant human N-terminal His6-tagged glutaminyl cyclase (Ala33 to Leu361 residues) expressed in baculovirus infected Sf21 insect cells using H-Gln-AMC hydrobromide as substrate measured in presence of pGAPase by fluorometric assay
Measurement: IC50 = 77.3 nM (pChEMBL 7.110000133514404)
Descriptors: MW 345.44, ALogP 2.69, HBA 5, HBD 1, PSA 65.38, QED 0.75
Compound (SMILES): N#Cc1ccc(N2CC(CN3CCC(C(C#N)(c4ccccc4)C4CCCC4)CC3)C2)cc1
InChIKey: CYEDNGNZORFGTK-UHFFFAOYSA-N
Target: Menin (SINGLE PROTEIN), Homo sapiens
UniProt: O00255
Assay: Inhibition of FAM-probe binding to Menin (unknown origin) after 60 mins by fluorescence polarization competitive binding assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 438.62, ALogP 5.36, HBA 4, HBD 0, PSA 54.06, 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]1CCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCC[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(N)=O)C(C)C
InChIKey: NLZLHYBGPWJGPD-DIYCSECPSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1 receptor expressed in HEK293 cells assessed as increase in cAMP accumulation after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 3415.86
Compound (SMILES): O=C(CCCCCCn1cc(Nc2ncc(Cl)c(Nc3ccccc3Cl)n2)cn1)NO
InChIKey: HUFMIDSGMTUTRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrate measured after 60 mins by LANCE assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 464.36, ALogP 4.92, HBA 8, HBD 4, PSA 116.99, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c(Cl)c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: YVADPUXMVIIKCZ-RKMSMNQNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 60 mins by luminescence based beta-arrestin recruitment assay
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 960.53, ALogP -1.26, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): CC(CC1CCCCC1)(NC(=O)c1ccc(S(C)(=O)=O)cc1)C(=O)N1C[C@@H](n2nncc2C(C)(C)O)C[C@H]1C(=O)NC1(C(=O)C(N)=O)CCCCC1
InChIKey: BXRCEXHGYYJDMG-HULAKHDXSA-N
Target: Serine protease HTRA1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92743
Assay: Inhibition of full length His-tagged human HTRA1 using Mca-H20PT as substrate preincubated for 10 mins followed by substrate addition and measured after 10 mins by spectrofluorometry
Measurement: IC50 = 523 nM (pChEMBL 6.28000020980835)
Descriptors: MW 741.91, ALogP 2.08, HBA 11, HBD 4, PSA 223.75, QED 0.23
Compound (SMILES): CC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCc1ccccc1)NC(=O)CN1CCOCC1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(C)CO1
InChIKey: GXYPQYIUVQJFOU-PONAUQHYSA-N
Target: Proteasome Macropain subunit MB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28074
Assay: Inhibition of human chymotrypsin-like activity of 20S proteasome using Suc-LLVY-AMC as substrate pre-incubated for 10 mins followed by substrate addition and measured after 1 hr by spectrofluorimetry
Measurement: IC50 = 98.2 nM (pChEMBL 7.010000228881836)
Descriptors: MW 657.85, ALogP 1.75, HBA 8, HBD 4, PSA 158.47, QED 0.16
Compound (SMILES): Cc1cccc(Nc2ncnc3sc4c(c23)CCN(S(=O)(=O)c2ccc(F)cc2F)C4)c1
InChIKey: VPWMNSXABBKDCN-UHFFFAOYSA-N
Target: MAP kinase-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BUB5
Assay: Inhibition of human MNK1 using CREBtide substrate by gamma-[32P]-ATP competitive inhibition assay
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 472.54, ALogP 4.77, HBA 6, HBD 1, PSA 75.19, QED 0.46
Compound (SMILES): CNC(=O)c1cccc(CNC(=O)c2cccc3c2cnn3-c2ccc(F)cc2)c1
InChIKey: HDTUVGLADZMLAU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Antagonist activity at recombinant CCR1 (unknown origin) expressed in non-adherent cells co-expressing Galpha16 assessed as inhibition of MIP-1 alpha-induced calcium flux by Fluo-4 NW or Calcium 4 dye based FLIPR TETRA assay
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 402.43, ALogP 3.45, HBA 4, HBD 2, PSA 76.02, QED 0.54
Compound (SMILES): NCc1ccc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)cc1
InChIKey: IYRRPBDRRHYOLY-AWEZNQCLSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Bacteria
UniProt: P62593
Assay: Inhibition of recombinant bacterial class A serine beta-lactamase TEM-1 expressed in Escherichia coli assessed as reduction in breakdown of cephalosporin FC-5 preincubated for 10 mins followed by cephalosporin FC-5 addition by fluorescence method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.14
Compound (SMILES): COc1ccc(OCCN2CCN(C(=O)c3c[nH]c4ccccc34)CC2)cc1
InChIKey: KGWRWVLYGMASQA-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 379.46, ALogP 3.01, HBA 4, HBD 1, PSA 57.8, QED 0.72
Compound (SMILES): C[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)NCCC(=O)NCCCCCn1cc(C(=O)c2cccc3ccccc23)c2ccccc21
InChIKey: QJGBVIDRASXRGH-UMMZYGFUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from MOR in Wistar rat brain membranes after 60 mins by liquid scintillation analysis
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 866.03, ALogP 4.44, HBA 9, HBD 7, PSA 213.75, QED 0.04
Compound (SMILES): Cn1nccc1Nc1nccc(-c2ccc3c(c2)C(=O)N(Cc2cccc(Cl)c2)C3)n1
InChIKey: ACXDOBWOZOFUFD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using lipid as substrate after 40 mins by ADP-Glo luminescence assay
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 430.9, ALogP 4.43, HBA 6, HBD 1, PSA 75.94, QED 0.51
Compound (SMILES): Cn1ncc(Cl)c1-c1cc(C(=O)N[C@H]2CNCC[C@@H]2c2ccc(F)c(F)c2)oc1Cl.O=C(O)[C@H](O)[C@@H](O)C(=O)O
InChIKey: PWVOEHRYNRDIPZ-DWESENQISA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human Akt1 expressed in Escherichia coli using STK Substrate 2-biotin as substrate incubated for 1 hr by HTRF assay
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 455.29, ALogP 4.14, HBA 5, HBD 2, PSA 72.09, QED 0.62
Compound (SMILES): CC(=O)Oc1ccc(-c2cc3cccc(OC(C)=O)c3oc2=O)cc1OC(C)=O
InChIKey: ZNJRRUZTEADZNJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]CCPA from human adenosine receptor A1 expressed in CHO cell membranes by radioligand competition assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 396.35, ALogP 3.24, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): CCCCNc1nc(N)nc(C)c1I
InChIKey: UGQYLMXUHFKIDW-UHFFFAOYSA-N
Target: Toll-like receptor 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR97
Assay: Agonist activity at human TLR8 expressed in HEK293 cells assessed as induction of NF-kappaB activity by secreted alkaline phosphatase reporter gene assay
Measurement: EC50 = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 306.15, ALogP 2.18, HBA 4, HBD 2, PSA 63.83, QED 0.66
Compound (SMILES): CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc(C)c4)nc(C)nc3cc2C)CC1
InChIKey: JFUFKSVRTADXPN-GOSISDBHSA-N
Target: Son of sevenless homolog 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07889
Assay: Inhibition of GST-tagged SOS1 (564 to 1049 amino acids) (unknown origin) assessed as reduction SOS1/6xHis-Tev-tagged K-Ras G12D mutant (1 to 169 residues) interaction incubated for 30 mins by AlphaLISA method
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 416.57, ALogP 5.45, HBA 4, HBD 1, PSA 58.12, QED 0.61
Compound (SMILES): CS(=O)(=O)Nc1ccc2oc(-c3ccc(NS(=O)(=O)c4ccc(Cl)s4)cc3)nc2c1
InChIKey: RWSPMGZHGVJTQR-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis His-tagged PtpB expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 30 mins by spectrophotometric method
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 483.98, ALogP 4.38, HBA 7, HBD 2, PSA 118.37, QED 0.42
Compound (SMILES): Cc1nc(-c2ccccc2)sc1C(=O)NC1CCCCC1
InChIKey: TZXKYABUDCYSOA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]CP55940 from recombinant human CB1R expressed in HEK293 cell membranes incubated for 90 mins by Cheng-Prusoff equation analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 300.43, ALogP 4.18, HBA 3, HBD 1, PSA 41.99, QED 0.92
Compound (SMILES): COc1ccc(-c2cc(O)c(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c(=O)o2)cc1
InChIKey: FBTYSQKRYBWBHM-YARIIHNNSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE incubated for 15 mins by Ellman's method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 422.57, ALogP 6.98, HBA 4, HBD 1, PSA 59.67, QED 0.42
Compound (SMILES): Br.OC1(c2ccc(-c3ccccc3)cc2)CN2CCCCC2CO1
InChIKey: WSBKDRMEGAWCIJ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of SQS in rat liver microsomes assessed as reduction in [3H]FPP conversion to squalene preincubated for 10 mins followed by [3H]FPP addition and measured after 10 mins by scintillation counting method
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 309.41, ALogP 3.38, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CCC/C(=C\c1cc(OCc2ccc3nc(C(F)(F)F)cc(OC)c3c2)ccc1OCCN1CCNCC1)C(=O)O
InChIKey: KAYPKDQOZARIBE-LTGZKZEYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist actvity in pFA-GAL4-DBD fused PPARgamma LBD (unknown origin) transfected in HEK293T cells assessed as inhibition of rosiglitazone-induced PPARgamma transactivation incubated for 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 573.61, ALogP 5.39, HBA 7, HBD 2, PSA 93.15, QED 0.28
Compound (SMILES): O=C1CCCC(O)=C1C(=O)c1cccc(OCc2ccc(Br)cc2)c1[N+](=O)[O-]
InChIKey: QUIYDFAODLRSRO-UHFFFAOYSA-N
Target: 4-hydroxyphenylpyruvate dioxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P32754
Assay: Inhibition of human recombinant HPPD expressed in Escherichia coli BL21 (DE3) assessed as effect on maleylacetoacetate formation incubated for 10 mins by human HGD coupled enzyme assay
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 446.25, ALogP 4.68, HBA 6, HBD 1, PSA 106.74, QED 0.3
Compound (SMILES): N#Cc1cc(C(F)(F)F)cnc1N1CCC(c2n[nH]c3c2C(O)(C(F)(F)F)CC(=O)N3)CC1
InChIKey: HZACHSZJDVOBHK-UHFFFAOYSA-N
Target: Phosphatidylcholine-sterol acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P04180
Assay: Activation of LCAT in human plasma using [14C]cholesterol as substrate in presence of HDL3 incubated for 16 hrs by Ellman's method
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 474.37, ALogP 3.17, HBA 6, HBD 3, PSA 117.93, QED 0.58
Compound (SMILES): COc1cc(N2CCN(CCC3CCN(c4ccc([C@@H]5c6ccc(O)cc6CC[C@@H]5c5ccccc5)cc4F)CC3)CC2)cc2c1C(=O)N(C1CCC(=O)NC1=O)C2
InChIKey: CIMZYWHCQLLSSV-ALPHEJHSSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibition of ERalpha in human T47D cells by ERE-driven luciferase reporter gene assay based target engagement assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 785.96, ALogP 6.59, HBA 8, HBD 2, PSA 105.66, QED 0.18
Compound (SMILES): c1cc(-c2ccc(-c3cn([C@H]4CN5CCC4CC5)nn3)s2)ccc1CN1CCCCC1
InChIKey: QLADKQSPDYCWLO-QHCPKHFHSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL 43694 from human 5HT3R by radioligand displacement assay
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 433.63, ALogP 4.93, HBA 6, HBD 0, PSA 37.19, QED 0.57
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2nnnc2-c2cccc(S(=O)(=O)N(C)C)c2)cc1
InChIKey: FJJBZFVDZYFXRW-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain microsomes using N-(2-hydroxyethyl)-4-pyren-1-ylbutanamide as substrate after 60 mins by fluorescence-based HPLC analysis
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 513.66, ALogP 4.14, HBA 8, HBD 0, PSA 107.28, QED 0.28
Compound (SMILES): CCOP(=O)(OCC)C1(c2ccccc2)N=CC2C(=O)N(c3ccc(Oc4ccccc4)cc3)C(=O)C21
InChIKey: DNJHTCJTNVXPMX-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 518.51, ALogP 5.79, HBA 7, HBD 0, PSA 94.5, QED 0.26
Compound (SMILES): O=C(NC1CCN(CC2CC2)C1)c1cc(Cn2c(=O)[nH]c(=O)c3ccccc32)ccc1F
InChIKey: ZKLQWWOVTJLLRS-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGN5
Assay: Inhibition of human recombinant PARP2 by ELISA
Measurement: IC50 = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 436.49, ALogP 2.09, HBA 5, HBD 2, PSA 87.2, QED 0.62
Compound (SMILES): COC[C@@H](C)Oc1cc(NC(=O)N2CCCc3cc(CN4CCOCC4=O)c(C=O)nc32)ncc1C#N
InChIKey: JENZFUYEUWQEJI-MRXNPFEDSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition of FGFR1 (unknown origin) incubated for 60 mins by caliper microfluidic mobility shift technology based assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 508.54, ALogP 1.92, HBA 9, HBD 1, PSA 146.98, QED 0.53
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N(C)CC4CCCNC4)cc3)sc2n1
InChIKey: ZTYWDJWORNMTEO-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Inhibition of TEV-cleavable hexa-histidine tagged USP28 (1 to 1077 residues) (unknown origin) using ubiquitin-rhodamine 110 as substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.61, ALogP 3.6, HBA 6, HBD 3, PSA 83.28, QED 0.53
Compound (SMILES): O=C(Nc1cnn2cccnc12)[C@@H]1CCCC[C@H]1C(=O)c1ccc(-c2cc[nH]n2)cc1
InChIKey: MJJOCVSZEMTHJQ-QZTJIDSGSA-N
Target: Arachidonate 5-lipoxygenase-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: P20292
Assay: Inhibition of FLAP in human whole blood assessed as reduction in calcium ionophore-stimulated LTB4 production preincubated for 30 mins followed by calcium ionophore stimulation and measured after 20 mins by EIA
Measurement: IC50 = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 414.47, ALogP 3.75, HBA 6, HBD 2, PSA 105.04, QED 0.48
Compound (SMILES): Cc1nc2cc(C)c3c(N)c(C(=O)NC4CN(c5ncc(C(F)(F)F)cn5)C4)sc3n2n1
InChIKey: MWEOEIIPYCNVIG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 462.46, ALogP 2.57, HBA 9, HBD 2, PSA 114.33, QED 0.48
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(OC2CCN(S(=O)(=O)CCN(C)C)CC2)nc(N2CCOCC2)n1
InChIKey: HEYFQYABRWTUPK-UHFFFAOYSA-N
Target: PI3K p110 beta/p85 alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of recombinant human N-terminal p110beta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 > 1250 nM (pChEMBL 5.9029998779296875)
Descriptors: MW 596.66, ALogP 1.73, HBA 12, HBD 0, PSA 128.04, QED 0.34
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1cn(CC(O)Cn2c3ccccc3c(=O)c3ccccc32)c2ccccc12
InChIKey: DTINRFLXDFJJLM-PKAZHMFMSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase using dihydrofolic acid as substrate preincubated for 1 hr in presence of NADPH followed by substrate addition by enzyme immunoassay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 511.58, ALogP 5.66, HBA 5, HBD 2, PSA 76.26, QED 0.23
Compound (SMILES): COc1ccc(C(=O)N2CCN(C(=O)c3ccc(C(=O)O)c(-n4c(C)ccc4C)c3)CC2)cc1
InChIKey: JNYKUQCSKQWEBJ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 461.52, ALogP 3.4, HBA 5, HBD 1, PSA 92.08, QED 0.63
Compound (SMILES): Cc1cc(C(=O)N[C@@H](CC(=O)N2CCC[C@@H]2c2ccccc2)C(=O)N[C@@H](C)c2ncc(-c3ccccc3F)[nH]2)no1
InChIKey: KYSUEPWILKTYPX-FPDDQMOCSA-N
Target: Proteasome subunit beta type-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P28062
Assay: Inhibition of human 20S proteasome subunit beta-5i using Ac-ANW-AMC as substrate and measured every 30 secs for 30 mins by microtiter plate assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 558.61, ALogP 4.24, HBA 6, HBD 3, PSA 133.22, QED 0.28
Compound (SMILES): OCCC#Cc1ccc(OCC2(Cc3cccc(Cl)c3)CCCNC2)cn1
InChIKey: KVFPOMUPXTUTOY-UHFFFAOYSA-N
Target: Acetylcholine-binding protein (SINGLE PROTEIN), Lymnaea stagnalis
UniProt: P58154
Assay: Displacement of [3H]epibatidine from Lymnaea stagnalis acetylcholine-binding protein incubated for 60 mins followed by 3 hrs incubation in dark condition by microbeta counting analysis
Measurement: Ki = 29.02 nM (pChEMBL 7.539999961853027)
Descriptors: MW 384.91, ALogP 3.46, HBA 4, HBD 2, PSA 54.38, QED 0.75
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NC(C4CCC4)C4CCC4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VQFKOPZALUTGKJ-BGIGGGFGSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]N6-R-phenylisopropyladenosine from human A1A adenosine receptor expressed in CHO cell membranes after 60 mins by scintillation proximity assay
Measurement: Ki = 2.14 nM (pChEMBL 8.670000076293945)
Descriptors: MW 389.46, ALogP 0.82, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): C=C(C)[C@@H]1C/C=C(\C)C(=O)CCC2=C[C@@H]1OC2=O
InChIKey: JGVZCSFIQFRWHI-USZOJTKQSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human N-terminal GST-tagged TGFbeta1 receptor (80 to end residues) expressed in baculovirus infected Sf9 insect cells using casein as substrate measured after 2 hrs by ADP-Glo assay
Measurement: IC50 = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 246.31, ALogP 2.73, HBA 3, HBD 0, PSA 43.37, QED 0.53
Compound (SMILES): O=c1[nH]c2ccc(NS(=O)(=O)Cc3ccccc3)cc2c2ccccc12
InChIKey: TWLZBHMHISJIGY-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of recombinant human His-tagged BRD4 bromodomain 1/2 (2 to 1362 residues) expressed in s9f insect cells using biotinylated H4(1 to 21)K5/8/12/16Ac peptide as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by Alpha screen assay
Measurement: IC50 = 5170 nM (pChEMBL 5.289999961853027)
Descriptors: MW 364.43, ALogP 3.62, HBA 3, HBD 2, PSA 79.03, QED 0.54
Compound (SMILES): Cc1cccc(-c2[nH]c(CNc3ccc(F)cc3)nc2-c2cc3cnccc3s2)n1
InChIKey: KDIDAORRLMVWGF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by scintillation counting method
Measurement: IC50 = 4840 nM (pChEMBL 5.320000171661377)
Descriptors: MW 415.5, ALogP 5.81, HBA 5, HBD 2, PSA 66.49, QED 0.38
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CC[C@H](NCc5ccc(NC(=O)OC(C)(C)C)cc5)C4)cc3n2)cc1Cl.Cl.Cl
InChIKey: QHRLRJUIWNMXIU-IKXQUJFKSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 24.8 nM (pChEMBL 7.610000133514404)
Descriptors: MW 578.11, ALogP 6.39, HBA 8, HBD 2, PSA 89.36, QED 0.25
Compound (SMILES): COc1cccc2c1nc(C(F)F)n2-c1nc(N2CCOCC2)nc(N2CCN(S(=O)(=O)CCN3CCN(C)CC3)CC2)n1
InChIKey: XFAMAZNNNBNPMO-UHFFFAOYSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human N-terminal p110delta/p85alpha expressed in baculovirus infected Sf9 insect cells using PIP2 as substrate by HTRF assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 636.73, ALogP 0.69, HBA 13, HBD 0, PSA 125.29, QED 0.33
Compound (SMILES): NCc1cc2cc(-c3cncc(O)c3)ccc2[nH]1
InChIKey: UETBHKZGJMFUJG-UHFFFAOYSA-N
Target: Lysyl oxidase homolog 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K0
Assay: Inhibition of human LOXL2 expressed in CHO cells incubated for 2 hrs followed by 1,5-Diaminopentane addition by Amplex Red fluorescence based assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 239.28, ALogP 2.39, HBA 3, HBD 3, PSA 74.93, QED 0.64
Compound (SMILES): COCCN1CCO[C@@H](COc2cc(-c3cnc(OC)c(NS(C)(=O)=O)c3)cc3c2COC3)C1
InChIKey: ISMBMSPGDHMMNB-LJQANCHMSA-N
Target: PI3-kinase p110-delta/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: O00329
Assay: Inhibition of recombinant human full-length N-terminal His6-tagged p110delta/human recombinant full-length untagged p85alpha expressed in baculovirus infected Sf21 insect cells using PIP2 as substrate preincubated for 15 mins followed by substrate addition and measured after 60 mins in presence of biotin-PIP3 by HTRF assay
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 493.58, ALogP 1.88, HBA 9, HBD 1, PSA 108.45, QED 0.53
Compound (SMILES): CCC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC)cc1N(C)CCN(C)C
InChIKey: HBTAKNXWIBLHGT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells assessed as reduction in cell viability after 72 hrs by MTS assay
Measurement: EC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 604.18, ALogP 5.15, HBA 10, HBD 3, PSA 128.79, QED 0.24
Compound (SMILES): Cc1c(NC(=O)c2noc3c2CCCc2cc(OC(F)(F)F)ccc2-3)c(=O)n(-c2ccccc2)n1C
InChIKey: IFJIFMBAYYRQJT-UHFFFAOYSA-N
Target: E3 ubiquitin-protein ligase SMURF1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HCE7
Assay: Inhibition of SMURF1 (unknown origin) in presence of E1/E2/Ub mix measured after 45 mins by europium-labeled streptavidin based TR-FRET assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 498.46, ALogP 4.78, HBA 7, HBD 1, PSA 91.29, QED 0.44
Compound (SMILES): CN(C)[C@H](CNC(=O)NCCc1cccs1)Cc1cccc2ccccc12
InChIKey: YXZNYPVTMLMXJQ-IBGZPJMESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of mu opioid receptor (unknown origin) expressed in HEK293 cells assessed as inhibition of forskolin-stimulated beta arrestin 2 recruitment preincubated for 30 mins followed by forskolin-stimulation and measured after 60 mins
Measurement: EC50 = 52.41 nM (pChEMBL 7.28000020980835)
Descriptors: MW 381.55, ALogP 3.92, HBA 3, HBD 2, PSA 44.37, QED 0.62
Compound (SMILES): Cc1ccc(C)n1-c1cc(C(=O)N2CCCC(c3ccccc3)C2)ccc1C(=O)O
InChIKey: POYGMLCXFRUSSZ-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 4.81, HBA 3, HBD 1, PSA 62.54, QED 0.68
Compound (SMILES): COc1cc(/C=c2\sc3nccn3c2=O)c(Br)cc1O
InChIKey: MDUPBQQPIGBGCX-WZUFQYTHSA-N
Target: Cyclic GMP-AMP synthase (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N884
Assay: Inhibition of recombinant His6-SUMO tagged human CGAS expressed in Escherichia coli BL21/pLys cells incubated for 20 mins by Kinase Glo chemiluminescence assay
Measurement: IC50 <= 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 353.2, ALogP 1.78, HBA 6, HBD 1, PSA 63.83, QED 0.76
Compound (SMILES): COc1ccc(CNC(=O)c2sc3c(c(C)cc4ncnn43)c2N)cc1
InChIKey: LHLOJCZIPPOOFM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 AchR expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 367.43, ALogP 2.77, HBA 7, HBD 2, PSA 94.54, QED 0.58
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2cccc(OCCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: OHNKBDIKCQUZSK-FGZHOGPDSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 487.6, ALogP 4.36, HBA 6, HBD 3, PSA 121.11, QED 0.11
Compound (SMILES): CCCCCCn1cc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)c2c(N)ncnc21
InChIKey: PNGSEDHIQONHIH-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of recombinant human FLT3 (564 to end residues) using EAIYAAPFAKKK as substrate measured after 40 mins in presence of [gamma-33P]-ATP by scintillation counting analysis
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 475.6, ALogP 6.19, HBA 7, HBD 3, PSA 123.89, QED 0.26
Compound (SMILES): NS(=O)(=O)c1cc(NC(=O)Cc2ccccc2Cl)ccc1Oc1ccccn1
InChIKey: QJTWCAOWFAQPRZ-UHFFFAOYSA-N
Target: P2X purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99571
Assay: Antagonist activity at human P2X4 receptor tranfected in HEK293 cells assessed as inhibition of Bz-ATP-induced calcium influx incubated for 30 mins and measured every 2 secs for 120 secs by Fluo8-AM staining based FLIPR assay
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 417.87, ALogP 3.36, HBA 5, HBD 2, PSA 111.38, QED 0.64
Compound (SMILES): O=C(Nc1ccccc1)Nc1sc(-c2ccc(Cl)c(Cl)c2)cc1C(=O)O
InChIKey: GJAQIOATCGFTEK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase using T19-Cy5 labeled 23-mer DNA/T2-TAMRA labeled 63-mer DNA as primer/template assessed as inhibition of dNTP incorporation into primer/template
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 407.28, ALogP 6.06, HBA 3, HBD 3, PSA 78.43, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)NCCOCCC(=O)N[C@@H](CCCCN)C(=O)O)[C@@H](C)O)C(C)C
InChIKey: UXRQKCOAXHYMBZ-HGZJNOTCSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 < 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 1773.03
Compound (SMILES): Cn1cccc(C(=O)Nc2cc(C#N)ccc2N2CCC(Oc3ccccc3F)CC2)c1=O
InChIKey: WMMMIZSEBIZSNN-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 446.48, ALogP 3.7, HBA 6, HBD 1, PSA 87.36, QED 0.65
Compound (SMILES): Nc1nc(-c2ccsc2)cc(N(Cc2ccccn2)Cc2ccccn2)n1
InChIKey: GNKFSGIISAKKRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Agonist activity at alpha7 nAChR (unknown origin) transfected in HEK cells assessed as increase in intracellular calcium release incubated for 30 mins by FRET assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 374.47, ALogP 3.78, HBA 7, HBD 1, PSA 80.82, QED 0.55
Compound (SMILES): COc1nn(C)cc1C(=O)Nc1cc(C#N)cnc1N1CCN(Cc2ccc(C#N)cc2)CC1
InChIKey: SLZLQYOSRFDLIJ-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 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 456.51, ALogP 2.14, HBA 9, HBD 1, PSA 123.1, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCCCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: ZKZDXOKYTXAKHF-DSCYDBDCSA-N
Target: Neuropeptide Y receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P50391
Assay: Agonist activity at human NPY Y4 receptor expressed in CHO cells co-expressing Gqi5-mtAEQ assessed as induction of calcium mobilization by aequorin luminescence assay
Measurement: EC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 1590.9
Compound (SMILES): O=S(=O)(NCc1csc2ccc(Cl)cc12)c1cc(S(=O)(=O)c2ccccc2)cs1
InChIKey: MMMCHQRHQOEXDP-UHFFFAOYSA-N
Target: GRB2-associated-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13480
Assay: Binding affinity to recombinant human GAB1 PH domain expressed in Escherichia coli BL21 (DE3) by surface plasmon resonance assay
Measurement: Ki = 9380 nM (pChEMBL 5.03000020980835)
Descriptors: MW 484.05, ALogP 4.93, HBA 6, HBD 1, PSA 80.31, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](CS)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(N)=O)[C@@H](C)O)[C@@H](C)O
InChIKey: XUJRHXOEUWUTNZ-VPOYOQJRSA-N
Target: Interleukin-23 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VWK5
Assay: Inhibition of interleukin-23 binding to human interleukin-23 receptor incubated for 2 hrs by competitive binding ELISA
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 1579.79
Compound (SMILES): COC(=O)N1CCC2(CC1)C[C@H](NC(=O)c1cccc3cn[nH]c13)c1cc(Br)ccc1O2
InChIKey: UTFIEXBNGOPQEA-SFHVURJKSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 in IFN-gamma/LPS stimulated human PBMC assessed as reduction in kynurenine production after 48 hrs by RapidFire MS assay
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 499.37, ALogP 4.18, HBA 5, HBD 2, PSA 96.55, QED 0.55
Compound (SMILES): CCCCN1C=NC2C(=O)NC(Cc3ccccc3)=NC21
InChIKey: URACLVHQWJAWKW-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of PDE2 (unknown origin) using [3H]cAMP or [3H]cGMP as substrate measured after 30 mins by liquid scintillation counting method
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 284.36, ALogP 1.6, HBA 4, HBD 1, PSA 57.06, QED 0.89
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N[C@H]4CC[C@H](Nc5nccc(N6CCOCC6)n5)CC4)cc3n2)cc1Cl
InChIKey: SXVNUZQOXHEOJE-MXVIHJGJSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 564.09, ALogP 5.13, HBA 10, HBD 2, PSA 98.07, QED 0.3
Compound (SMILES): C#CCCCCNC(=O)NC(=N)NCCC[C@H](NC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)(C)C.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WFTPJKAHWCRAND-KACGYERISA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30989
Assay: Displacement of [3H]UR-MK300 from human NTS1R expressed in human HT-29 cells incubated for 2 hrs by scintillation counting method
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 940.16, ALogP 0.04, HBA 11, HBD 14, PSA 359.17, QED 0.03
Compound (SMILES): COC(=O)c1ccc(C(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)cc1
InChIKey: XUGHJQRTNYRFEP-UHFFFAOYSA-N
Target: Rho-associated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13464
Assay: Inhibition of recombinant human ROCK1 (17 to 535 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 472.45, ALogP 3.85, HBA 7, HBD 2, PSA 123.94, QED 0.39
Compound (SMILES): C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@H]3C(=O)/C(=C\NCCO)C(=O)[C@]1(C)[C@H]23
InChIKey: KXMSGRJOTFHUTA-SWOZMIEOSA-N
Target: Transient receptor potential cation channel subfamily M member 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q7Z2W7
Assay: Antagonist activity at human TRPM8 channel expressed in HEK293 cells assessed as inhibition of icilin-induced calcium flux by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 61600 nM (pChEMBL 4.210000038146973)
Descriptors: MW 371.52, ALogP 3.43, HBA 4, HBD 2, PSA 66.4, QED 0.34
Compound (SMILES): Cc1c(C(=O)N2CCN(c3ncc(-c4ccc(C#N)cc4)s3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: HMXRGVHVSTUPTM-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of terbium-labeled SNAP-tagged human SPR in presence of sulfasalazine-labeled SNAP-tagged EGFP by homogenous TR-FRET assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 511.57, ALogP 2.47, HBA 10, HBD 1, PSA 128.21, QED 0.39
Compound (SMILES): CCn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NC[C@H](O)CF)cc21
InChIKey: ABURREURZQHJNN-OAQYLSRUSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of N-terminal 6x-histidine tagged human ACSS2 expressed in insect cells assessed as reduction in pyrophosphate production using CoA and ATP incubated for 30 mins by pyrophosphatase coupled enzymatic assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 447.51, ALogP 3.4, HBA 5, HBD 3, PSA 87.38, QED 0.39
Compound (SMILES): C[C@H]1/C=C/CC(=O)N[C@H](c2ccc(F)cc2)CC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H]1c1ccccc1
InChIKey: VZEWXYFPBYLSPD-ATZCZCKNSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of full length human APE1 assessed as reduction in endonuclease activity by measuring DNA cleavage of abasic sites using 6-FAM labelled two annealed oligonucleotides as AP site mimic substrate by fluorescence-based assay
Measurement: IC50 = 55100 nM (pChEMBL 4.260000228881836)
Descriptors: MW 552.65, ALogP 5.04, HBA 3, HBD 4, PSA 103.09, QED 0.27
Compound (SMILES): CNc1cc(-c2ccc3cnn(Cc4cc(OC)cc(OC)c4)c3c2)cn(C)c1=O
InChIKey: BBYODNXYGZVTRI-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 bromodomain 1/2 (unknown origin) by alphascreen assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 404.47, ALogP 3.51, HBA 7, HBD 1, PSA 70.31, QED 0.53
Compound (SMILES): O=[N+]([O-])CC(c1cccs1)c1c(-c2ccccc2)[nH]c2cc(Cl)ccc12
InChIKey: GOVWTPAWLWSPHP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Positive allosteric modulation of human CB1 receptor expressed in CHOK1 cells assessed as increase in CP55940-induced beta-arrestin recruitment preincubated for 30 mins followed by CP55940 addition and measured after 90 to 180 mins by PathHunter assay
Measurement: EC50 = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 382.87, ALogP 5.96, HBA 3, HBD 1, PSA 58.93, QED 0.34
Compound (SMILES): CC(C)(Oc1ccc(OCCc2ccc(/N=N/c3ccc(Br)cc3)cc2)cc1)C(=O)O
InChIKey: ONBRBMYKMJTIBM-CYYJNZCTSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Transactivation of GAL4-tagged human PPARalpha LBD expressed in human HepG2 cells at 100 nM to 100 uM incubated for 20 to 22 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 483.36, ALogP 6.73, HBA 5, HBD 1, PSA 80.48, QED 0.34
Compound (SMILES): COC(=O)N[C@H](C(=O)N1[C@H](c2ncc(-c3ccc4c(c3)-c3ccc(-c5cnc([C@@H]6C[C@@H]7CCC[C@@H]7N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)O)[nH]5)cc3-4)[nH]2)C[C@@H]2CCC[C@@H]21)C(C)C
InChIKey: OWCXSVCCEWDGAW-QSVRLPQESA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of NS5A in HCV genotype 1a infected in HuH-Lcu-Neo cells assessed as reduction in viral replication incubated for 48 hrs by luciferase reporter gene assay
Measurement: EC50 = 0.0129 nM (pChEMBL 10.890000343322754)
Descriptors: MW 818.98, ALogP 6.48, HBA 9, HBD 5, PSA 194.87, QED 0.1
Compound (SMILES): COC(=O)c1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1-n1c(C)ccc1C
InChIKey: HWKNVSNOPFRMAI-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.44, ALogP 3.05, HBA 6, HBD 2, PSA 98.66, QED 0.62
Compound (SMILES): CC(C)CCCCCCCCC/C=C/C(=O)N[C@H]1C(O)O[C@H](C[C@@H](O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: FCOWXHGVIBAUJV-YVGVJVDFSA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0C1R8
Assay: Inhibition of Staphylococcus aureus MraY assessed as reduction in dansylated lipid I formation using UDP-MurNAc-dansylpentapeptide incubated for 3 hrs by fluorescence assay
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 627.73, ALogP -0.45, HBA 12, HBD 8, PSA 223.8, QED 0.09
Compound (SMILES): COc1cc(OC)c(-c2cn3ccc(N4CCNCC4)nc3n2)cc1Cl
InChIKey: JXJRXQPHISSCDD-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SUV39H2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H5I1
Assay: Inhibition of SUV39H2 (unknown origin) using H3 histone peptide substrate and [3H]-SAM incubated for 3 hrs by microbeta counting based assay
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 373.84, ALogP 2.48, HBA 7, HBD 1, PSA 63.92, QED 0.76
Compound (SMILES): COP(=O)(c1ccc(C)cc1C)N(c1cc(-c2ccc(F)cc2)sc1C(=O)O)C(C)C
InChIKey: SGWMOZFWPXVBAG-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Hepatitis C virus genotype 1b (strain HC-J4) (HCV)
UniProt: O92972
Assay: Inhibition of HCV genotype 1b J4 NS5B RNA dependent RNA polymerase
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 461.5, ALogP 6.25, HBA 4, HBD 1, PSA 66.84, QED 0.42
Compound (SMILES): Cc1ccc(-c2nc(NC(=O)C3CCN(Cc4ccccc4C(F)(F)F)CC3)sc2-c2ccc(C)cc2)cc1
InChIKey: WUTPTCKMWDKNCG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using BTCI as substrate preincubated for 30 mins followed by substrate addition measured after 30 mins by Ellman assay
Measurement: IC50 = 1880 nM (pChEMBL 5.730000019073486)
Descriptors: MW 549.66, ALogP 7.96, HBA 4, HBD 1, PSA 45.23, QED 0.27
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(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)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](CC(=O)O)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: AAWUAJVMQHCQBF-XCAUMMLGSA-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 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 2854.43
Compound (SMILES): CC1(C)[N+]([O-])=c2ccc(-c3ccccc3)cc2=[N+]1[O-]
InChIKey: KELRIXUCABUOSP-UHFFFAOYSA-N
Target: Separin (SINGLE PROTEIN), Homo sapiens
UniProt: Q14674
Assay: Inhibition of epitope-tagged separase (unknown origin) using Rad21-MCA as substrate preincubated for 1 hr followed by substrate addition measured after 3 hrs by fluorescence assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 254.29, ALogP 1.08, HBA 2, HBD 0, PSA 52.14, QED 0.56
Compound (SMILES): COc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1ccc(C(F)(F)F)cc1C(F)(F)F
InChIKey: AFDDUGFHZUJENJ-AWNIVKPZSA-N
Target: Steroid hormone receptor ERR1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11474
Assay: Binding affinity to GST-tagged ERRalpha-LBD (unknown origin) using fluorescein-conjugated coactivator PGC-1alpha incubated for 1 hr by TR-FRET assay
Measurement: IC50 = 4.33 nM (pChEMBL 8.359999656677246)
Descriptors: MW 444.33, ALogP 4.7, HBA 4, HBD 1, PSA 85.34, QED 0.4
Compound (SMILES): CNC(=O)Cn1c2c(c3ccccc31)CN(CCCCC13CCCc4cccc(c41)NC3=O)CC2
InChIKey: LWPRHAHYQCZEQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5-HT7 receptor (unknown origin)
Measurement: Ki = 3.54 nM (pChEMBL 8.449999809265137)
Descriptors: MW 470.62, ALogP 4.14, HBA 4, HBD 2, PSA 66.37, QED 0.51
Compound (SMILES): COCCNCCC(=O)Nc1sc2c(c1-c1nc3ccc(-c4cccc(C(F)(F)F)c4)cc3s1)CCNC2
InChIKey: SRHVCPOQXNRMMI-UHFFFAOYSA-N
Target: Myc proto-oncogene protein (SINGLE PROTEIN), Homo sapiens
UniProt: P01106
Assay: Inhibition of human c-Myc assessed as reduction in c-Myc/Max/Ebox DNA complex formation using pre-formed complex of c-Myc and biotinylated DNA containing single Ebox-sequence followed by compound addition and further addition of his6-tagged c-Max and incubated for 2 hrs by AlphaScreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 560.67, ALogP 5.92, HBA 7, HBD 3, PSA 75.28, QED 0.22
Compound (SMILES): CCCCC[C@H](CN(O)C=O)C(=O)NCNC(=O)c1cccc(-c2ncc(C)o2)c1
InChIKey: YQRPUCPLIICJIC-GOSISDBHSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 60 mins using 0.5 nM BMP1 by FRET based assay
Measurement: IC50 < 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 416.48, ALogP 2.5, HBA 6, HBD 3, PSA 124.77, QED 0.16