lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: YCXFMKSDGFNCED-JETRBJTASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 1008.15
Compound (SMILES): Nc1nc(NCc2cc(C3CC3)on2)c2c(ccn2Cc2ccccn2)n1
InChIKey: OJZYXAZTEYEIAX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at TLR7 in human PBMC assessed as induction of IFNalpha-mediated inhibition of HCV genotype 1b RNA replication in human HuH luc/neo replicon cells after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 361.41, ALogP 2.93, HBA 8, HBD 2, PSA 107.68, QED 0.54
Compound (SMILES): Cc1ccccc1Oc1ccc2c(c1)S(=O)(=O)NCN2C1CC1
InChIKey: AYBKVNSABKVZCY-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Positive allosteric modulation of GluA2 (Q) flop isoform (unknown origin) expressed in HEK293 cells assessed as potentiation of glutamate-evoked calcium flux by fluo-4/AM dye-based fluorescence assay
Measurement: EC50 = 15595.53 nM (pChEMBL 4.809999942779541)
Descriptors: MW 330.41, ALogP 3.01, HBA 4, HBD 1, PSA 58.64, QED 0.94
Compound (SMILES): c1ccc2c(c1)CCN1CCCC21
InChIKey: UFFWABKYFLFHDG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4beta4 nAChR expressed in HEK293 cell membranes after 4 hrs by scintillation counting method
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 173.26, ALogP 2.38, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): CCCCCC/C=C\CC(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N[C@@H](CO)[C@@H](O)CC(=O)N[C@H](C(=O)N[C@@H]1/C=C/C(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccc(O)cc2)C(=O)OC1)C(C)C)C(C)C
InChIKey: MGOHJFNPHUCXQI-GXZBMJRDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibition of human calpain 1 protease using Ac-LLY-AFC as substrate after 1 hr by fluorescence assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 958.16, ALogP 0.4, HBA 13, HBD 10, PSA 302.13, QED 0.04
Compound (SMILES): O=c1oc2cc(O)c(Br)cc2cc1-c1nnn[nH]1
InChIKey: IEOCZMMMUATZGE-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at GPR35 in human HT-29 cells by DMR assay
Measurement: EC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 309.08, ALogP 1.44, HBA 6, HBD 2, PSA 104.9, QED 0.66
Compound (SMILES): Cc1[nH]nc2c1C(c1cc(N3CCC(CC(=O)O)CC3)cc(C(F)(F)F)c1)(C(C)C)C(C#N)=C(N)O2
InChIKey: UHPFIFHQJWKZHI-UHFFFAOYSA-N
Target: SHMT (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9U638
Assay: Inhibition of Plasmodium falciparum SHMT using L-serine/(6S)-THF as substrate by methylene tetrahydrofolate dehydrogenase coupled enzyme assay
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 503.53, ALogP 4.46, HBA 6, HBD 3, PSA 128.26, QED 0.55
Compound (SMILES): CC(C)C[C@@H]1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: AKQSDMROGDLYTR-KRWDZBQOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human KDAC1 using substrate A after 60 mins by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 292.38, ALogP 3.89, HBA 2, HBD 1, PSA 41.46, QED 0.92
Compound (SMILES): FC(F)(F)c1csc(NC(=S)Nc2ccc3ncnc(Nc4cccc(Cl)c4)c3c2)n1
InChIKey: ULKJBEWLFAYGPT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human recombinant N-terminal GST-tagged EGFR (668 to 1210 residues) expressed in baculovirus infected Sf9 insect cells using KHKKLAEGSAYEEV as substrate after 30 mins in presence of gamma-[32P]ATP by densitometry
Measurement: IC50 = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 480.93, ALogP 6.31, HBA 6, HBD 3, PSA 74.76, QED 0.3
Compound (SMILES): C[C@H]1CCCCN1c1ccc(N2CCN(S(=O)(=O)c3ccc4ncccc4c3)CC2)nn1
InChIKey: LINNPGZJDJYBQA-SFHVURJKSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Antagonist activity at human recombinant muscarinic M4 receptor expressed in CHO cells co-transfected with Gqi5 in presence of EC80 acetylcholine by calcium mobilization assay
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 452.58, ALogP 2.91, HBA 7, HBD 0, PSA 82.53, QED 0.6
Compound (SMILES): CCOC(=O)/C(=C\Nc1ccc2sc3ccccc3c2c1)[N+](=O)[O-]
InChIKey: LAUGDEQHPWJDTC-GXDHUFHOSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of homologous location truncated N-terminal His-tagged human DHODH expressed in Escherichia coli pyrD Sphi6745 by spectrophotometric analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 342.38, ALogP 4.15, HBA 6, HBD 1, PSA 81.47, QED 0.33
Compound (SMILES): COc1cccc(/C=C/CN(C)Cc2ccc3c(c2)OCCC3)c1.Cl
InChIKey: NFSAAIUMVJGXDH-KQGICBIGSA-N
Target: 4,4'-diapophytoene desaturase (4,4'-diaponeurosporene-forming) (SINGLE PROTEIN), Staphylococcus aureus (strain Newman)
UniProt: O07855
Assay: Inhibition of CrtN in Staphylococcus aureus Newman assessed as reduction in staphyloxanthin levels after 48 hrs by spectrophotometric analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.44, ALogP 4.17, HBA 3, HBD 0, PSA 21.7, QED 0.8
Compound (SMILES): O=C(NC1(c2ccccc2)CC1)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2cccc(C(F)(F)F)c2)nc2cc(Br)ccc12
InChIKey: UIVOZBSCHXCGPS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 expressed in HEK cells assessed as inhibition of GSK634775-induced Ca2+ influx by FLIPR assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 691.64, ALogP 8.55, HBA 4, HBD 1, PSA 48.47, QED 0.21
Compound (SMILES): O=c1c2c3c(sc2ncn1Cc1cccc(-c2ccccc2)c1)CC(NC1CCCC1)CC3
InChIKey: DKDIMJFXTTWSMY-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of recombinant human C-terminal His-tagged SIRT2 (50 to 389 end residues) expressed in Escherichia coli using p53 derived (379 to 382 residues) fluorogenic peptide substrate RHKK(Ac)-AMC preincubated for 10 mins followed by substrate addition in presence of NAD+ by fluorescence assay
Measurement: IC50 = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 455.63, ALogP 5.56, HBA 5, HBD 1, PSA 46.92, QED 0.43
Compound (SMILES): O=C1c2cc(F)ccc2NC(c2ccccc2F)N1CCOc1ccc(-c2nc3ccccc3n2Cc2ccncc2)cc1
InChIKey: MEMWPAVIYBSRJZ-UHFFFAOYSA-N
Target: Retinal rod rhodopsin-sensitive cGMP 3',5'-cyclic phosphodiesterase subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: O43924
Assay: Inhibition of atrovastatin-PEG3-FITC binding to PDEdelta (unknown origin) incubated for 60 mins by fluorescence anisotropy assay
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 587.63, ALogP 7.07, HBA 6, HBD 1, PSA 72.28, QED 0.21
Compound (SMILES): Cn1c(SCCCN2CCC3(CC2)CCN(c2ccc(F)cc2)CC3)nnc1-c1ccccc1
InChIKey: ZFMUBWAYZJMZAS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]ABN from human dopamine D3 receptor expressed in HEK293 cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 479.67, ALogP 5.49, HBA 6, HBD 0, PSA 37.19, QED 0.33
Compound (SMILES): CC[C@H](Nc1nc(N)nc(N)c1C#N)c1nc2cccc(C#CCCCC(=O)N3CCOCC3)c2c(=O)n1-c1ccccc1
InChIKey: KPJXGWRXGKQPPN-DEOSSOPVSA-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 PIP2 as substrate measured after 30 mins by HTRF assay
Measurement: IC50 = 3.82 nM (pChEMBL 8.420000076293945)
Descriptors: MW 591.68, ALogP 3.16, HBA 11, HBD 3, PSA 178.07, QED 0.2
Compound (SMILES): CN(C)c1ccc(/C=N/NC(=O)Cn2c(C3CC3)nc3cc(Cl)c(Cl)cc32)cc1
InChIKey: NYZBLRXVQVPGGS-BHGWPJFGSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease using urea as substrate pretreated for 15 mins followed by substrate addition by phenol red based spectrophotometric method
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 430.34, ALogP 4.44, HBA 5, HBD 1, PSA 62.52, QED 0.46
Compound (SMILES): CN1C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]1CCCNC(=N)N
InChIKey: VNLDBIQVDNGTTJ-RKGCBODKSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Displacement of [125I]SDF-1alpha from ACKR3 (unknown origin) expressed in CHO cells after 1 hr by scintillation counting method
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 790.92, ALogP 1.83, HBA 8, HBD 8, PSA 230.28, QED 0.07
Compound (SMILES): O=S(=O)(Nc1nccs1)c1cc(Cl)c(NC[C@H]2CCCO[C@H]2c2ccccc2)cc1F
InChIKey: ILRYYTDUGVPGAN-QRWLVFNGSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 482, ALogP 5.32, HBA 6, HBD 2, PSA 80.32, QED 0.48
Compound (SMILES): COCCOc1cccc(OC(C)(C)C(=O)Nc2nc3c(OC)ccc(N4CCOCC4)c3s2)c1
InChIKey: HKNGSVQETQMRDL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in HEK293 cell membranes measured after 90 mins
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 501.61, ALogP 3.96, HBA 9, HBD 1, PSA 91.38, QED 0.42
Compound (SMILES): Cc1[nH]c(-c2ccccc2N)cc1C(N)=O
InChIKey: UBOQKPCXNYZXEW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) expressed in human H1299 cells co-expressing HPV16-LCR/E2 after 24 hrs by Bright Glo-luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 215.26, ALogP 1.67, HBA 2, HBD 3, PSA 84.9, QED 0.67
Compound (SMILES): O=C1Nc2ccc(C(=O)N[C@H](CO)c3ccc(F)cc3)cc2/C1=C/c1ccc[nH]1
InChIKey: ZQBBZEFCJFEUEJ-ZMUHTPIZSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: Inhibition of PAK4 (unknown origin) using substrate S2 after 60 mins by HTRF assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 391.4, ALogP 3.11, HBA 3, HBD 4, PSA 94.22, QED 0.5
Compound (SMILES): c1ccc(CC2CCN(CCCn3nnnc3C(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: TUWYMTUEGKNJJQ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]-5-norepinephrine reuptake in human NET expressed in HEK293 cells by microbeta liquid scintillation counting method
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 451.62, ALogP 5.2, HBA 5, HBD 0, PSA 46.84, QED 0.35
Compound (SMILES): O=c1cc(-c2cccc(CCl)c2)oc2c1ccc1ccccc12
InChIKey: GHMZYWAWLGDJGG-UHFFFAOYSA-N
Target: Carboxylic ester hydrolase (SINGLE PROTEIN), Sus scrofa
UniProt: A0A286ZKB1
Assay: Inhibition of porcine cholesterol esterase using para-nitrophenyl butyrate as substrate after 5 mins in presence of sodium taurocholate by spectrophotometric method
Measurement: IC50 = 40.03 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.78, ALogP 5.35, HBA 2, HBD 0, PSA 30.21, QED 0.37
Compound (SMILES): CCOC(=O)[C@H](CC(C)C)N[C@H]1CC[C@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: YPZOCKHNHHMXDI-QONNDPFASA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of HCK (75 to 526 residues) (unknown origin) expressed in Sf9 insect cells after 120 mins
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 541.7, ALogP 6.52, HBA 8, HBD 2, PSA 104.29, QED 0.22
Compound (SMILES): C=C[C@H]1CN(CCOCC)C(=O)[C@@H]2CCC[C@H]1N2S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIKey: YHADONMRMUBQQE-KYNGSXCRSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Displacement of 5-(3-(4-(((5S,6S)-10-(3,5-dichlorophenylsulfonyl)-2-oxo-5-vinyl-3,10-diazabicyclo[4.3.1]decan-3-yl)methyl)-1H-1,2,3-triazol-1-yl)propylcarbamoyl)-2-(6-(dimethylamino)-3-(dimethyliminio)-3,10-dihydroanthracen-9-yl)benzoate from human FKBP12 after 30 mins by fluorescence polarization assay
Measurement: Ki = 21.1 nM (pChEMBL 7.679999828338623)
Descriptors: MW 461.41, ALogP 3.59, HBA 4, HBD 0, PSA 66.92, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
InChIKey: KVUFNFVMLPPTDD-JUSWCQPHSA-N
Target: Neuromedin-U receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HB89
Assay: Agonist activity at human NMUR1 expressed in CHO cells assessed as induction of Ca2+ flux measured for 180 secs by Fluo 4-AM dye-based FLIPR assay
Measurement: EC50 = 0.77 nM (pChEMBL 9.109999656677246)
Descriptors: MW 1156.36
Compound (SMILES): COc1ccc2c3c1O[C@H]1[C@H](N(C)C(=O)/C=C/c4ccoc4)CC[C@@]4(O)[C@@H](C2)N(S(=O)(=O)c2ccccc2C#N)CC[C@]314
InChIKey: UEOBNKIXAWAEPT-JVTMTZFISA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Antagonist activity at human OX1R expressed in CHOK1 cells assessed as inhibition of orexin A-induced intracellular calcium level preincubated for 15 mins followed by orexin A addition by Fura-2-AM dye based fluorescence assay
Measurement: Ki = 1.96 nM (pChEMBL 8.710000038146973)
Descriptors: MW 601.68, ALogP 3.24, HBA 8, HBD 1, PSA 133.31, QED 0.43
Compound (SMILES): CN(C)C(=O)c1cc2cnc(Nc3ccc(C(=O)NCCCCC(=O)NO)cc3)nc2n1C1CCCC1
InChIKey: URCAOPIAZJXYAB-UHFFFAOYSA-N
Target: CDK4/Cyclin D3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30281
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CDK4/Cyclin-D3 co-expressed in baculovirus infected sf21 cells using Rb substrate in presence of [gamma33P]ATP after 10 mins by scintillation counting method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 507.6, ALogP 3.4, HBA 8, HBD 4, PSA 141.48, QED 0.19
Compound (SMILES): COc1ccc(S[C@@H](CC(=O)NCCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)c2ccccc2)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](C(N)=O)C(C)C)C(=O)O)cc1OC
InChIKey: IFTZOBUREVMBAV-ZWGVYYANSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of human recombinant N-terminal Strep2-tagged SIRT5 expressed in Escherichia coli BL21 (DE3) using Abz-GVLK(glutaryl)AY(NO2)GV-NH2 as substrate in presence of NAD+ by fluorescence assay
Measurement: IC50 = 325.8 nM (pChEMBL 6.489999771118164)
Descriptors: MW 1235.42
Compound (SMILES): C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(F)c4ccccc34)c3c(N)ncnc32)C1
InChIKey: NITAZCPUWJICHO-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of wild type N-terminal GST-fused human EGFR cytoplasmic domain expressed in baculovirus expression system preincubated for 30 mins followed by ATP and TK-substrate addition measured after 25 mins by HTRF assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 416.46, ALogP 3.72, HBA 6, HBD 1, PSA 89.93, QED 0.51
Compound (SMILES): O=C(CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3)N1CCCC1
InChIKey: NBXMFZJNUFTSFS-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of 11beta-HSD1 in human microsomes using [3H]cortisone as substrate preincubated for 10 mins followed by substrate addition measured after 4 hrs by SPA
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 341.47, ALogP 4.53, HBA 1, HBD 0, PSA 20.31, QED 0.79
Compound (SMILES): CC(C)CCN(CCc1cccc(O)c1)CCc1cccc(O)c1.Cl
InChIKey: PXJGTDWPMUIWEG-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human kappa opioid receptor expressed in CHO cell membranes after 60 mins by liquid scintillation counting method
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 327.47, ALogP 4.23, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): CN(C)CCN(C)Cc1ccccc1Sc1ccccc1Cl
InChIKey: HZKPBBZAJYENSS-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63009
Assay: Inhibition of rat His-tagged PRMT1 (11 to 353 residues) expressed in Escherichia coli BL21(DE3) using biotinylated H4 peptide (1 to 21 residues) as substrate preincubated for 15 mins followed by substrate addition measured after 60 mins in presence of [3H]SAM by microbeta counting method
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 334.92, ALogP 4.48, HBA 3, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): NC(=O)c1cccc(-c2cccc(OC(=O)NCCCCN3CCN(c4ccccc4)CC3)c2)c1
InChIKey: PQLHKVPYCUVYGV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonist activity at recombinant human dopamine D3 receptor expressed in CHO-K1 cells assessed as increase in cAMP accumulation after 30 mins by HTRF assay
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 472.59, ALogP 4.14, HBA 5, HBD 2, PSA 87.9, QED 0.46
Compound (SMILES): CCNC(=O)N(CCO)Cc1coc2cccc(OCC3CCCCC3)c2c1=O
InChIKey: KVCYBNOLUDOCRR-UHFFFAOYSA-N
Target: Interleukin-5 (SINGLE PROTEIN), Mus musculus
UniProt: P04401
Assay: Inhibition of IL-5 in mouse Y16 cells assessed as reduction in cell proliferation after 48 hrs by WST-1 assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 3.28, HBA 5, HBD 2, PSA 92.01, QED 0.71
Compound (SMILES): Cc1n[nH]cc1-c1cc2nc(CCN3CCCC3)[nH]c(=O)c2s1
InChIKey: OAULMYPUJIIBNW-UHFFFAOYSA-N
Target: CDC7/DBF4 (Cell division cycle 7-related protein kinase/Activator of S phase kinase) (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9UBU7
Assay: Inhibition of recombinant human full length Cdc7 (1 to 574 residues)/human N-terminal GST-tagged ASK (1 to 674 residues) expressed in baculovirus expression system using N-terminal His-tagged MCM2 as substrate pretreated for 10 mins followed by ATP addition by TR-FRET assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 329.43, ALogP 2.32, HBA 5, HBD 2, PSA 77.67, QED 0.77
Compound (SMILES): Oc1ccc(-c2ccc3[nH]cc(-c4ccc(O)cc4)c3c2)cc1
InChIKey: OYTWHNGVDJBJBY-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92630
Assay: Inhibition of DYRK2 (unknown origin) using woodtide as substrate after 40 mins in presence of [gamma-33P]ATP by microbeta scintillation counting
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 301.35, ALogP 4.91, HBA 2, HBD 3, PSA 56.25, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(-n2c(=O)c3ccccc3c3ccccc3c2=O)cc1
InChIKey: QMQUDNTVGCSARB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 781.4 nM (pChEMBL 6.110000133514404)
Descriptors: MW 378.41, ALogP 2.15, HBA 5, HBD 1, PSA 99.23, QED 0.58
Compound (SMILES): O=C(Cn1c(-c2cncs2)cc2ccccc21)NCc1ccccn1
InChIKey: IFRLNFINYDTJDH-UHFFFAOYSA-N
Target: High affinity nerve growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04629
Assay: Inhibition of PK-tagged human Trkalpha expressed in human U2OS cells assessed as reduction in beta NGF-induced EA-tagged SHC1 recruitment pretreated for 1 hr followed by beta NGF stimulation measured after 3 hrs by PathHunter assay
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 348.43, ALogP 3.48, HBA 5, HBD 1, PSA 59.81, QED 0.6
Compound (SMILES): CN(Cc1ccc2ccc(Cl)c(C3=C(c4cn(C)c5ccccc45)C(=O)NC3=O)c2c1)C1CC1
InChIKey: SQVAWPTVROSMDK-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha (unknown origin) after 60 mins in presence of [gamma33P]ATP by scintillation proximity assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 469.97, ALogP 5.15, HBA 4, HBD 1, PSA 54.34, QED 0.41
Compound (SMILES): CCC(NC(=O)N1CC(=O)Nc2cccnc21)c1ccc(C(F)(F)F)cc1
InChIKey: QPHCRMFYTCCHRR-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of recombinant human full-length His-tagged PDE2A3 expressed in fall armyworm Sf9 cells using [3H]cGMP as substrate preincubated for 30 mins followed by substrate addition measured after 60 mins by scintillation counting
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 378.35, ALogP 3.72, HBA 3, HBD 2, PSA 74.33, QED 0.85
Compound (SMILES): CCC(C)(C)C(=O)N(C)Cc1cc(C)c(C)s1
InChIKey: UBQHRFNXAKQJSX-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of RIP1 in human HT-29 cells assessed as reduction in TNFalpha/z-VAD-FMK-induced necrosis after 24 hrs by Cell Titer-Glo luminescent cell viability assay
Measurement: EC50 = 1308 nM (pChEMBL 5.880000114440918)
Descriptors: MW 253.41, ALogP 3.76, HBA 2, HBD 0, PSA 20.31, QED 0.8
Compound (SMILES): Cc1c(Cl)c(=O)oc2cc(OS(C)(=O)=O)ccc12
InChIKey: BUFYQLCUVMWLQJ-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of human TNAP using CDP-star as substrate pretreated for 10 mins followed by substrate addition measured after 10 mins by spectrophotometric method
Measurement: IC50 = 2510 nM (pChEMBL 5.599999904632568)
Descriptors: MW 288.71, ALogP 2.09, HBA 5, HBD 0, PSA 73.58, QED 0.62
Compound (SMILES): CCN(CC)CCCNc1cc2nc3n(c(=O)c2cc1F)CC/C3=C\c1ccc(OC)cc1
InChIKey: AGZYQIIURIUQIR-XDJHFCHBSA-N
Target: Nucleoside diphosphate kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: P22392
Assay: Binding affinity to N-terminal NT-647-NHS labeled NM23-H2 (unknown origin) after 30 mins by MST analysis
Measurement: Kd = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 450.56, ALogP 4.63, HBA 6, HBD 1, PSA 59.39, QED 0.48
Compound (SMILES): Fc1ccc(Nc2ccnc3cc(-c4cnn(C5CCNCC5)c4)ccc23)cc1F
InChIKey: KBTSIYQBTPNLCP-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of human ALK L1196M mutant using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 20 mins followed by [gamma-33P]-ATP addition after 2 hrs by filter binding assay
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 405.45, ALogP 5.04, HBA 5, HBD 2, PSA 54.77, QED 0.5
Compound (SMILES): COc1cccc(/C=N/n2c(S)nnc2-c2ccccc2)c1
InChIKey: OTXIMGRGLLRPFF-GZTJUZNOSA-N
Target: GATA4/NKX2-5 (PROTEIN COMPLEX), Mus musculus
UniProt: P42582
Assay: Inhibition of mouse GATA4/NKX2-5 transcriptional synergy expressed in African green monkey COS-1 cells measured after 30 hrs by dual luciferase reporter gene assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 310.38, ALogP 3.12, HBA 6, HBD 1, PSA 52.3, QED 0.59
Compound (SMILES): COc1cc(C(=O)OC[C@H]2OC(OC(=O)c3cc(Br)c(OC)c(OC)c3)[C@H](OC(=O)c3cc(Br)c(OC)c(OC)c3)[C@@H]2OC(=O)c2cc(Br)c(OC)c(OC)c2)cc(Br)c1OC
InChIKey: BQFGVLCFDHAYRX-GLZPEXOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of recombinant PTP1B (unknown origin) using p-NPP as substrate after 30 mins by UV-spectroscopic analysis
Measurement: IC50 = 3410 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1122.35
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)CNC(=O)C(NC(=O)C(CC1CCCCC1)NC(=O)c1ccno1)C1CCCCC1)C(N)=O
InChIKey: HYLUQRNBAYWIEA-MFMCRYCZSA-N
Target: Proteinase-activated receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P55085
Assay: Agonist activity at human PAR2 expressed in CHO cells assessed as induction of intracellular calcium release measured for 300 secs by Fluo-3 AM dye-based fluorescence assay
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 617.75, ALogP 0.16, HBA 8, HBD 8, PSA 247.42, QED 0.07
Compound (SMILES): Nc1nccc(-c2c[nH]c3c(Cl)cccc23)n1
InChIKey: LWHKWBUGFPOHCM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of full-length recombinant human GST-tagged Dyrk1a expressed in baculovirus expression system using Alexa-Fluor tracer-236 incubated for 60 mins by TR-FRET based Lantha-screen Eu kinase assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 244.69, ALogP 2.86, HBA 3, HBD 2, PSA 67.59, QED 0.69
Compound (SMILES): O=C(Nc1cccc(-c2cnc(-c3c[nH]c4cc(F)ccc34)[nH]2)c1)c1cccnc1
InChIKey: VSZDISKVTQNKQF-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of recombinant human BACE1 (1 to 460 residues) expressed in baculovirus infected insect cells using rhodamine-EVNLDAEFK peptide as substrate measured after 60 mins by FRET assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 397.41, ALogP 5.01, HBA 3, HBD 3, PSA 86.46, QED 0.4
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)NCCN2CCN(c3ccc(Cl)cc3)CC2)cc1
InChIKey: OWWZHJMWAMUMBS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 incubated for 15 mins prior to testing by stopped flow CO2 hydration assay
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 437.95, ALogP 1.93, HBA 5, HBD 3, PSA 107.77, QED 0.64
Compound (SMILES): Cc1cc(COc2ccc(S(=O)(=O)N(C)C3C(C(=O)NO)[C@@H]4CC[C@H]3O4)cc2)c2ccccc2n1
InChIKey: WQWVTFKKGIYLJY-APCZXGEWSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of recombinant TACE catalytic domain (unknown origin) using Abz-LAQAVRSSSR-Dpa as substrate preincubated for 10 mins followed by substrate addition measured after 10 mins by FRET assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 497.57, ALogP 2.79, HBA 7, HBD 2, PSA 118.06, QED 0.38
Compound (SMILES): O=c1cc(/C=C/c2ccc(O)cc2)[nH]cc1O
InChIKey: JMPCWBIJGSRBNN-DAFODLJHSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of HFIP-pretreated amyloid beta (1 to 42) (unknown origin) self-induced aggregation incubated for 24 hrs under dark condition by thioflavin-T based fluorometric assay
Measurement: IC50 = 10720 nM (pChEMBL 4.96999979019165)
Descriptors: MW 229.24, ALogP 1.96, HBA 3, HBD 3, PSA 73.32, QED 0.74
Compound (SMILES): Cc1ccc(OC(C)C)c(COc2ccc(CCC(=O)O)cc2C)c1
InChIKey: QSOITUXFYXBROH-UHFFFAOYSA-N
Target: Free fatty acid receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5NUL3
Assay: Agonist activity at human FFA4 receptor expressed in human U2OS cells co-expressing Galpha16 assessed as calcium mobilization by Fluo-4 dye based FLIPR assay
Measurement: EC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 342.44, ALogP 4.69, HBA 3, HBD 1, PSA 55.76, QED 0.76
Compound (SMILES): C[C@H]1CN(CC2CCCCC2)CCCN1Cc1ccc(Cl)cc1
InChIKey: XQQMPCBIVLIOFP-KRWDZBQOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-pentazocine from sigma1 receptor in guinea pig brain membranes after 120 mins by liquid scintillation counting
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 334.94, ALogP 4.82, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C1CCc2ccc(OCCCCCN3CCN(Cc4ccccc4)CC3)cc2N1
InChIKey: IYGLBUNIEKVQSZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine chloride as substrate after 15 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 407.56, ALogP 3.94, HBA 4, HBD 1, PSA 44.81, QED 0.64
Compound (SMILES): C#Cc1nc(Nc2ccc(S(N)(=O)=O)cc2)nc2[nH]cnc12
InChIKey: IOGIUPJAOMXLRJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibition of human CDK1 by kinase-profiling analysis
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 314.33, ALogP 0.73, HBA 6, HBD 3, PSA 126.65, QED 0.61
Compound (SMILES): CCNC(=O)Nc1cc2c(-c3cncnc3)ccc(C)c2cn1
InChIKey: LRWFDEKCPDECFN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Staphylococcus aureus
UniProt: P0A0K8
Assay: Inhibition of Staphylococcus aureus N-terminal His6-tagged DNA gyrase subunit GyrA/GyrB supercoiling activity expressed in Escherichia coli BL21 (DE3) using relaxed pBR322 DNA as substrate after 1 hr by agarose gel electrophoresis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.36, ALogP 3.14, HBA 4, HBD 2, PSA 79.8, QED 0.78
Compound (SMILES): NS(=O)(=O)CCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCc1ccc(S(N)(=O)=O)cc1)C3=O
InChIKey: CBZLQUNISFBVLM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human CA1 pre-incubated for 10 mins by stopped-flow CO2 hydrase assay
Measurement: Ki = 3095.2 nM (pChEMBL 5.510000228881836)
Descriptors: MW 556.58, ALogP 0.21, HBA 8, HBD 2, PSA 195.08, QED 0.39
Compound (SMILES): Cc1cccc2c1c(Sc1cccc(C(=O)O)n1)c(C)n2-c1cnn(C)c1
InChIKey: NTIVIDAXZAVTEL-UHFFFAOYSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of human ATX expressed in HEK293 Flp-In cells using LPC as substrate measured every 30 sec for 90 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.46, ALogP 4.23, HBA 6, HBD 1, PSA 72.94, QED 0.58
Compound (SMILES): CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OCC3CCc4ccccc4C3)ccc21
InChIKey: XHJHRZVEARVZGD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Agonist activity at human S1P3 receptor expressed in CHO-K1 cells assessed as increase in S1P-stimulated calcium influx preincubated for 5 mins followed by S1P stimulation measured every 3 secs by fluorescence method
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 417.55, ALogP 4.61, HBA 3, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): Cc1ccc(F)c(-c2cc(Nc3ccnc4cn(CCO)nc34)c(C)cn2)c1
InChIKey: UVKZRDUGQUUWLS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant N-terminal GST tagged human ALK5 (200 to 503 residues) expressed in baculovirus expression system using FAM-NH2-KVLTQMGSPSIRCSS[PO4]VS peptide as substrate after 90 mins by LanthaScreen TR-FRET assay
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 377.42, ALogP 3.99, HBA 6, HBD 2, PSA 75.86, QED 0.55
Compound (SMILES): OC(c1cccnc1-c1cc(Cl)cc(Cl)c1)C(c1cccnc1)c1ccccn1
InChIKey: ZDWRNJFIXZYBEH-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 422.32, ALogP 5.71, HBA 4, HBD 1, PSA 58.9, QED 0.45
Compound (SMILES): CCOC(=O)c1nn(-c2ccc(S(N)(=O)=O)cc2)c2nc3nc(-c4ccc(Cl)cc4)cc(-c4ccc(Cl)cc4)c3c(=O)n12
InChIKey: ISJXWDYGNRAKBD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of recombinant human carbonic anhydrase 2 assessed as inhibition of CO2 hydration preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 635.49, ALogP 4.89, HBA 10, HBD 1, PSA 151.54, QED 0.25
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]2[C@@H](N3CC[C@H](O)C3)CCC[C@@H]21
InChIKey: AQDACVMGTUFZLP-LDBRAYGESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from mu-type opioid receptor in guinea pig brain membranes after 120 mins by solid scintillation counting
Measurement: Ki = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 490.45, ALogP 2, HBA 5, HBD 1, PSA 81.16, QED 0.7
Compound (SMILES): CCCN(C)CCC[C@]1(c2ccc(F)cc2)OCc2cc(C#N)ccc21
InChIKey: UKNINZMNBQHDAV-JOCHJYFZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]-S-citalopram from human SERT primary site (S1) expressed in African green monkey COS7 cell membranes after 2 hrs by microbeta scintillation counting method
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 352.45, ALogP 4.59, HBA 3, HBD 0, PSA 36.26, QED 0.73
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O
InChIKey: KAAGNCKZSQTBNH-VNHOCEMUSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Agonist activity at human OTR expressed in CHO cells assessed as calcium mobilization measured after 30 mins by Fluo-4-AM dye based FLIPR assay
Measurement: EC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1008.23
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)cnc1Oc1cccc(C(F)(F)F)c1)c1ccc(C(=O)O)cc1
InChIKey: GDGXFIXQVMSXIR-LBPRGKRZSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP level by HTS assay
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 464.83, ALogP 5.74, HBA 4, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): O=C(C1CC1)N1CCc2c(sc3c2c2ncnn2c(=O)n3Cc2ccc(Cl)cc2)C1
InChIKey: FYTZTJBBBNSPSE-UHFFFAOYSA-N
Target: Dual specificity calcium/calmodulin-dependent 3',5'-cyclic nucleotide phosphodiesterase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q01064
Assay: IMAP TR-FRET assay: The IMAP TR-FRET PDE assay was optimized for concentration of enzyme, Calmodulin, cAMP or cGMP substrate, DMSO tolerance, and incubation time. Into each well of a solid white 1536 well plate (Corning) was dispensed 250 pg full-length recombinant NH-terminal GST tagged human PDE1b enzyme (BPS Bioscience Cat #60011, San Diego, Calif.) in 2.5 μL IMAP BSA reaction buffer (Molecular Devices, Sunnyvale, Calif.) containing 10 U/mL Calmodulin and 2.5 mM CaCl2 (Sigma Aldrich.) After a brief centrifugation, 30 nL compound was added by transfer from 1 mM stock in DMSO using a Kalypsys 1536 Pintool. Plates were incubated for 5 minutes at room temperature before dispensing 1.5 μL of 533 nM 5-carboxy fluorescein (FAM)-labeled cAMP (Molecular Devices, Sunnyvale, Calif.) for a final concentration of 200 nM. After a brief centrifugation, the plates were incubated for 30 minutes at room temperature. The assay was terminated by adding 5 μL IMAP binding reagent/Tb complex (Molecular Devices, Sunnyvale, Calif.) to each well. Plates were incubated 1 hour at room temperature and read on a Viewlux multimode plate reader (Perkin Elmer). The instrument was set to excite using the DUG11 filter and measure using 490/10 nm and 520/10 nm filters.
Measurement: EC50 < 100 nM (pChEMBL 7)
Descriptors: MW 439.93, ALogP 3.1, HBA 7, HBD 0, PSA 72.5, QED 0.49
Compound (SMILES): CNS(=O)(=O)c1cccc(N(C)c2cc(Nc3cccc(C)c3)ncn2)c1
InChIKey: VPJVWGDGKIRLMQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase TNNI3K (SINGLE PROTEIN), Homo sapiens
UniProt: Q59H18
Assay: Inhibition of 5-({[2-({[3-({4-[(5-hydroxy-2-methylphenyl)amino]-2-pyrimidinyl}amino)phenyl]carbonyl}amino)-ethyl]amino}carbonyl)-2-(6-hydroxy-3-oxo-3H-xanthen-9-yl)benzoic acid binding to human full length His/MBP-fused TNNI3K expressed in baculovirus expression system after 60 mins by fluorescence polarization assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 383.48, ALogP 3.2, HBA 6, HBD 2, PSA 87.22, QED 0.68
Compound (SMILES): O=c1oc2cc(O)ccc2c(-c2ccc(O)c(F)c2)c1-c1ccc(O)c(F)c1
InChIKey: GOLQJMMTCYHIMD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Antagonist activity at ERalpha (unknown origin) expressed in HEK293T cells assessed as inhibition of estradiol-induced response after 24 hrs by luciferase reporter gene assay
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 382.32, ALogP 4.52, HBA 5, HBD 3, PSA 90.9, QED 0.44
Compound (SMILES): Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCC(NCc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
InChIKey: WNZYHVDGZRQQIJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 cells assessed as protection against virus induced cytotoxicity after 5 days by MTT assay
Measurement: EC50 > 3690 nM (pChEMBL 5.433000087738037)
Descriptors: MW 562.72, ALogP 5.13, HBA 9, HBD 3, PSA 143.02, QED 0.27
Compound (SMILES): O=C1NC(=O)/C(=C/c2cc(-c3ccccc3)n(-c3ccc(Br)cc3)c2-c2ccccc2)S1
InChIKey: XIQQQMJIHKNXLV-KQWNVCNZSA-N
Target: Glutaminase kidney isoform, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O94925
Assay: Inhibition of recombinant human His-tagged KGA (L123 to L669 residues) expressed in Escherichia coli BL21(DE3)pLysS using glutamine substrate preincubated for 10 mins followed by substrate addition measured after 60 mins by glutamate dehydrogenase coupled enzyme assay
Measurement: IC50 = 4896 nM (pChEMBL 5.309999942779541)
Descriptors: MW 501.41, ALogP 6.9, HBA 4, HBD 1, PSA 51.1, QED 0.31
Compound (SMILES): CCCCCn1c(C)cc(=O)n(CC(=O)NCCCC)c1=O
InChIKey: WIXIPKIILTVDPF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at CB1 receptor (unknown origin) expressed in CHO cells co-expressing G-alpha16 incubated for 24 hrs by fluo-4 AM dye based whole-cell calcium mobilization assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 309.41, ALogP 1.42, HBA 5, HBD 1, PSA 73.1, QED 0.7
Compound (SMILES): COc1ccc2[nH]cc(/C=C3\C(=O)Nc4ccccc43)c2c1
InChIKey: OEJQBEJOXJYPRT-NVNXTCNLSA-N
Target: G-protein coupled receptor 84 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQS5
Assay: Agonist activity at Gi coupled human GPR84 expressed in CHO cells assessed as inhibition of forskolin-induced cAMP accumulation after 15 mins in presence of [3H]-cAMP by radiometric assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 290.32, ALogP 3.67, HBA 2, HBD 2, PSA 54.12, QED 0.71
Compound (SMILES): CN1CCN(Cc2cn(S(=O)(=O)c3ccccc3Br)c3ccccc23)CC1
InChIKey: PTDMJHNCPAZVKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]-LSD from recombinant human 5-HT6 receptor expressed in HEK293 cells after 60 mins
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 448.39, ALogP 3.39, HBA 5, HBD 0, PSA 45.55, QED 0.61
Compound (SMILES): Cc1ccc(-c2cc3c(NC(Cc4ccccc4)P(=O)(O)O)ncnc3s2)cc1
InChIKey: UYKRLVOVLULTHW-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibition of N-terminal His-tagged human recombinant FPPS expressed in Escherichia coli BL21 (DE3) using GPP and [3H]-IPP as substrate preincubated for 10 mins before substrate addition measured after 8 mins by liquid scintillation counting
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 425.45, ALogP 4.83, HBA 5, HBD 3, PSA 95.34, QED 0.38
Compound (SMILES): CC(=O)c1c[n+](Cc2ccccc2C)ccc1CC1Cc2cc(C)c(C)cc2C1=O.[Br-]
InChIKey: CFONVLSLTVFJDH-UHFFFAOYSA-M
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition measured every minute for 10 mins by Ellman's spectrophotometric method
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 398.53, ALogP 4.75, HBA 2, HBD 0, PSA 38.02, QED 0.46
Compound (SMILES): COc1ccc2[nH]c(SCC(=O)Nc3ccccc3C(C)=O)nc2c1
InChIKey: IJDIGKOOZLQGFB-UHFFFAOYSA-N
Target: Protein arginine N-methyltransferase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O14744
Assay: Inhibition of PRMT5 (unknown origin)
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 355.42, ALogP 3.5, HBA 5, HBD 2, PSA 84.08, QED 0.52
Compound (SMILES): CC1=CC[C@@H]2[C@@H](C1)c1c(O)cc(C(C)(C)C(=O)OCCCCBr)cc1OC2(C)C
InChIKey: VYUSQGGKDIDBKD-QZTJIDSGSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55,940 from human CB2 receptor expressed in HEK293 cells by scintillation counting method
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 465.43, ALogP 6, HBA 4, HBD 1, PSA 55.76, QED 0.24
Compound (SMILES): [2H]C1([2H])OC(N)=N[C@]12c1cc(-c3cccnc3)ccc1C[C@]21CC[C@@H](OC)CC1
InChIKey: GEYWBDIFOOXJFR-JPJSVPEHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) fused with Fc domain of IgG1 expressed in HEK293 cells preincubated for 10 mins followed by substrate addition measured after 17 mins by TR-FRET assay
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 363.46, ALogP 3.42, HBA 5, HBD 1, PSA 69.73, QED 0.89
Compound (SMILES): c1ccc2oc(-c3ccc(OCCCN4CCCC4)cc3)nc2c1
InChIKey: IHBQQNCLKRHNAA-UHFFFAOYSA-N
Target: Toll-like receptor 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR96
Assay: Antagonist activity at human TLR9 expressed in HEK293 cells assessed as inhibition of CpGB-induced NF-kappaB activation after 24 hrs by spectrophotometry based SEAP reporter gene assay
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 322.41, ALogP 4.36, HBA 4, HBD 0, PSA 38.5, QED 0.63
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H]([C@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
InChIKey: DBJGVYJTQHCOAH-KTIGORNTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]-NDP-alpha-MSH from human MC1R LBD expressed in HEK293 cell membranes incubated for 16 to 23 hrs in dark by scintillation proximity assay
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1667
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(CN3CCNCC3)c(C(F)(F)F)c2)cc1NC(=O)c1cccc(-c2cnn(C)c2)c1
InChIKey: YXXUFRNFUJOIQQ-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Inhibition of human CSF1R using poly[Glu:Tyr] (4:1) as substrate incubated for 2 hrs in presence of [33gammaP]ATP by P81 ion exchange chromatographic method
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 576.62, ALogP 5.32, HBA 6, HBD 3, PSA 91.29, QED 0.28
Compound (SMILES): C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(NS(=O)(=O)c4ccc(C)cc4)c(OC)c3)ncc2[N+](=O)[O-])c1
InChIKey: AAILMKXKVXJRLD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of human recombinant full-length N-terminal His-tagged BTK expressed in baculovirus infected Sf9 insect cells after 60 mins by ADP-Glo kinase assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 575.61, ALogP 5.11, HBA 10, HBD 4, PSA 177.48, QED 0.11
Compound (SMILES): O=C1NC(=S)S/C1=C\c1csc(-c2ccc(CN3CCCCC3)cc2)n1
InChIKey: UBTKADQHVAZBJG-YBEGLDIGSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of recombinant PIM1 (unknown origin) by pyruvate kinase/lactate dehydrogenase-coupled assay
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 401.58, ALogP 4.28, HBA 6, HBD 1, PSA 45.23, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1cc(COc3ccccc3C(=O)Nc3ccc(C)cc3)nn1)CC2
InChIKey: VBZMWGPVWJHSCM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in human K562/A02 cells assessed as potentiation of adriamycin-induced cytotoxicity by measuring ADR IC50 at 5 uM measured after 48 hrs by MTT assay (Rvb = 43.75 to 96.91 uM)
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 527.63, ALogP 4.49, HBA 8, HBD 1, PSA 90.74, QED 0.32
Compound (SMILES): COc1ccccc1N1CCN(C(=O)c2ccccc2S(C)(=O)=O)CC1
InChIKey: JBTKWDQGRKUZCP-UHFFFAOYSA-N
Target: Polycomb protein EED (SINGLE PROTEIN), Homo sapiens
UniProt: O75530
Assay: Binding affinity to GST tagged EED (unknown origin) after 1 hr by OG(488) probe based TR-FRET assay
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 374.46, ALogP 2.06, HBA 5, HBD 0, PSA 66.92, QED 0.82
Compound (SMILES): COc1ccc(-c2csc3nc(C(=O)NCc4cccc(OCCOc5nc[nH]n5)c4)[nH]c(=O)c23)cc1
InChIKey: NVAWHTYSJAOPRL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of APMA-activated recombinant human MMP-13 using Cy3-PLGLK(Cy5Q)AR-NH2 peptide as substrate measured after 40 mins by spectrofluorimetric method
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 518.56, ALogP 3.17, HBA 9, HBD 3, PSA 144.11, QED 0.24
Compound (SMILES): CCc1cc(C#N)ccc1-c1cccc2ncnn12
InChIKey: WZNBZKZNQYRPKE-UHFFFAOYSA-N
Target: Prolyl hydroxylase EGLN2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KS0
Assay: Inhibition of full length HIF-PHD1 (unknown origin) expressed in baculovirus infected sf9 cells using DLDLEMLAPYIPMDDDFQL/2-Oxoglutarate as substrate preincubated for 15 mins followed by substrate addition measured after 30 mins by UPLC-MS analysis
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 248.29, ALogP 2.83, HBA 4, HBD 0, PSA 53.98, QED 0.7
Compound (SMILES): N#Cc1cnc2ccc(F)cc2c1N1CCC(C(=O)N2CCOCC2)CC1
InChIKey: BKZZULBYXNAOKW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Positive allosteric modulation of human M4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in acetylcholine-induced calcium mobilization
Measurement: EC50 = 6436 nM (pChEMBL 5.190000057220459)
Descriptors: MW 368.41, ALogP 2.32, HBA 5, HBD 0, PSA 69.46, QED 0.81
Compound (SMILES): Fc1ccc(CC(c2cccnc2)c2cccnc2)c(-c2cccc(C(F)(F)F)c2)c1
InChIKey: UFSPOROCAWGVQP-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibition of Kv1.5 (unknown origin)
Measurement: IC50 = 1276 nM (pChEMBL 5.889999866485596)
Descriptors: MW 422.43, ALogP 6.68, HBA 2, HBD 0, PSA 25.78, QED 0.34
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc(Cl)c(-n2cc(Cl)c3cc(-c4ccc(F)cc4F)cnc32)cc1F
InChIKey: YHTZBBVRYGAOOQ-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK293 cells assessed as inhibition of peak current after 50 secs by automated patch clamp assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 514.31, ALogP 5.11, HBA 5, HBD 1, PSA 81.06, QED 0.41
Compound (SMILES): CONc1cc(C(F)(F)F)c(-c2nc(N3CCOCC3)nc(N3CCOCC3)n2)cn1
InChIKey: PCYARMBDQFFHSO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: Inhibition of human C-terminal GST-tagged mTOR (1360 to 2549 residues) expressed in baculovirus expression system using after 1 hr AlexaFluor647-labeled kinase tracer 314 by TR-FRET assay
Measurement: Ki = 2539 nM (pChEMBL 5.590000152587891)
Descriptors: MW 441.41, ALogP 1.6, HBA 10, HBD 1, PSA 97.76, QED 0.69