lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2[C@H]1CC[C@H](N[C@H](Cc2ccc(O)cc2)C(=O)O)CC1
InChIKey: IVZNWJUHDBLKKT-NDDXJGTKSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 563.66, ALogP 5.95, HBA 8, HBD 4, PSA 135.52, QED 0.17
Compound (SMILES): NCCCNC(=O)c1ccc(-c2cc(-c3nnn[nH]3)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)s1
InChIKey: UIVYMFMWPWBZCO-UHFFFAOYSA-N
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 539.55, ALogP 3.94, HBA 9, HBD 3, PSA 140.29, QED 0.25
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3ccccc3)cc2)SC1=S
InChIKey: OPALVWGYQNCVKK-FOWTUZBSSA-N
Target: Heme oxygenase (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: O69002
Assay: Binding affinity to Pseudomonas aeruginosa HemO by intrinsic fluorescence quenching assay
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.47, ALogP 4.03, HBA 4, HBD 1, PSA 57.61, QED 0.64
Compound (SMILES): COc1ccc(C(F)(F)F)cc1S(=O)(=O)Nc1cccnc1
InChIKey: NALKCKYJOMCDHB-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: Inhibition of TNAP (unknown origin) in whole blood using pNPP as substrate
Measurement: IC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 332.3, ALogP 2.91, HBA 4, HBD 1, PSA 68.29, QED 0.93
Compound (SMILES): Cc1cccc(OCCN2CCC(NS(=O)(=O)c3ccccc3)CC2)c1
InChIKey: YXDPLTATVJCYRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-5-CT from human serotonin 5-HT7B receptor expressed in HEK293 cells incubated for 1 hr by radioligand binding assay
Measurement: Ki = 885 nM (pChEMBL 6.050000190734863)
Descriptors: MW 374.51, ALogP 2.82, HBA 4, HBD 1, PSA 58.64, QED 0.81
Compound (SMILES): Nc1nc(N2CCN(C(=O)c3nc4ccccc4[nH]3)CC2)c2ncsc2n1
InChIKey: XOBCUABWTBFJMQ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of PI4K3beta in human PBMC assessed as reduction in mitomycin-C treated human RPMI1788 cells-stimulated lymphocyte proliferation by measuring reduction in [3H]thymidine incorporation preincubated for 5 days followed by [3H]thymidine addition measured after 18 hrs by liquid scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 380.44, ALogP 1.51, HBA 8, HBD 2, PSA 116.92, QED 0.54
Compound (SMILES): c1ccc(Nc2ncc3cc(-c4cn[nH]c4)ccc3n2)cc1
InChIKey: DOWXQNLUMSVNAT-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99683
Assay: Inhibition of stress-activated full length recombinant human N-terminal GST-tagged ASK1 expressed in baculovirus expression system using MKK6 as substrate pretreated for 10 mins followed by substrate addition by Alphascreen assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 287.33, ALogP 3.76, HBA 4, HBD 2, PSA 66.49, QED 0.6
Compound (SMILES): COc1ccc(-c2ccc(-c3ccccc3)o2)c(OC)c1
InChIKey: LKAAWWOAGZWRJD-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi trypanothione reductase expressed in Escherichia coli BL21 (DE3) pre-incubated for 30 mins using TS2 substrate in presence of NADPH by colorimetric microplate assay
Measurement: IC50 = 17700 nM (pChEMBL 4.75)
Descriptors: MW 280.32, ALogP 4.63, HBA 3, HBD 0, PSA 31.6, QED 0.7
Compound (SMILES): C[C@H](OC(=O)N1c2ccccc2[C@H](N(C(=O)CCC(=O)O)C2CC2)[C@@H]2CCC[C@@H]21)c1ccc(F)cc1
InChIKey: JTHCSPZXDGQGLZ-VBRRKGIISA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Displacement of [3H]PGD2 from human CRTh2 expressed in HEK cell membranes after 60 mins by scintillation counting method
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 494.56, ALogP 5.61, HBA 4, HBD 1, PSA 87.15, QED 0.54
Compound (SMILES): O=CC1(NC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)CC1
InChIKey: CCIIVHHDKAWGAJ-SFHVURJKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of recombinant Trypanosoma cruzi cruzain using Z-phe-Arg-7-amido-4-methylcoumarin as substrate by fluorometric method
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 366.42, ALogP 2.37, HBA 4, HBD 2, PSA 84.5, QED 0.7
Compound (SMILES): N=C(N)NC(=O)c1nc(-c2cc3ccccc3o2)c(N2CCCCCC2)nc1N
InChIKey: FSPGYSVEHLETQR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human kidney uPA using Z-Gly-Gly-Arg-AMC as substrate measured over 15 mins by fluorescence assay
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 393.45, ALogP 2.48, HBA 7, HBD 4, PSA 147.15, QED 0.39
Compound (SMILES): O=C(O)CN(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(=O)CCCCc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl
InChIKey: MPAWIRVTUPOSSO-AULGTSCNSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 769.75, ALogP 1.95, HBA 11, HBD 6, PSA 185.55, QED 0.13
Compound (SMILES): O=c1oc2ccc([N+](=O)[O-])cc2n1Cc1ccc(Cl)cc1
InChIKey: OETPBWKSXZCOLF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IFNgamma-induced IDO1 in human HeLa cells using L-tryptophan as substrate after 24 hrs
Measurement: IC50 = 99350 nM (pChEMBL 4)
Descriptors: MW 304.69, ALogP 3.2, HBA 5, HBD 0, PSA 78.28, QED 0.55
Compound (SMILES): COc1ccccc1C(=O)N1Cc2cc(NC(=O)c3ccccc3)ccc2CC1=O
InChIKey: CDSXZKIEHDOCCP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE using acetylthiocholine as substrate by Ellman's method
Measurement: IC50 = 0.01893 nM (pChEMBL 10.720000267028809)
Descriptors: MW 400.43, ALogP 3.67, HBA 4, HBD 1, PSA 75.71, QED 0.68
Compound (SMILES): COc1ccc2nc(CNc3nc(N4CCOCC4)nc4c3ncn4-c3cccnc3)[nH]c2c1
InChIKey: NCXXNDPQZABATO-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: Inhibition of recombinant human full length N-terminal GST-tagged CK1delta expressed in baculovirus in Sf9 insect cells using ULight-Topo-IIa(Thr1342) peptide as substrate after 10 mins by TR-FRET assay
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 457.5, ALogP 2.54, HBA 10, HBD 2, PSA 118.9, QED 0.4
Compound (SMILES): COc1ccc(-n2c(SCc3cccc(F)c3)nc3c(cnn3C)c2=O)cc1
InChIKey: CYFVHDRSKPOKLU-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of human recombinant ALDH1A1 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 396.45, ALogP 3.56, HBA 7, HBD 0, PSA 61.94, QED 0.38
Compound (SMILES): O=C1C[C@H](NC(=O)[C@@H]2C[C@@H]3CN2C(=O)[C@@H](NC(=O)c2ccc4ccccc4c2)CCCCO3)C(O)O1
InChIKey: WZECWDYLRSYMIO-YGDDYTACSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant caspase-1 using AC-WEHD-AMC as substrate at 20 times Km after 20 mins by fluorescence assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 495.53, ALogP 0.86, HBA 7, HBD 3, PSA 134.27, QED 0.54
Compound (SMILES): COc1cc(C(=O)N[C@@H](CCC(=O)NO)C(=O)NCC(=O)NO)cc(OC)c1OC
InChIKey: XOOWQOQPIDBTNO-JTQLQIEISA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN (unknown origin)
Measurement: IC50 = 10200 nM (pChEMBL 4.989999771118164)
Descriptors: MW 428.4, ALogP -1.28, HBA 9, HBD 6, PSA 184.55, QED 0.18
Compound (SMILES): C#CCN(CCCOc1ccc2ccc(=O)oc2c1)Cc1ccc(OC)cc1
InChIKey: MJWXGVXSHCKNRX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A using p-tyramine as substrate preincubated for 15 mins followed by substrate addition measured after 20 mins by amplex red reagent based fluorescence assay
Measurement: IC50 = 59990 nM (pChEMBL 4.21999979019165)
Descriptors: MW 377.44, ALogP 3.71, HBA 5, HBD 0, PSA 51.91, QED 0.32
Compound (SMILES): CC1N=C(c2ccccc2)c2cc(C#N)ccc2NC1=S
InChIKey: PLEOQRCWFLYDKO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Positive allosteric modulation of human wild type M1 receptor assessed as increase in acetylcholine-induced calcium flux by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 291.38, ALogP 3.54, HBA 3, HBD 1, PSA 48.18, QED 0.82
Compound (SMILES): COc1cc(C(=O)NC2CCNCC2)ccc1Nc1ncc2c(n1)N(C1CCCC1)[C@H](C)C(=O)N2C
InChIKey: YGQSAYAQCWLSAL-MRXNPFEDSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4-BD1 (unknown origin) incubated for 1 hr by AlphaScreen biotin-JQ1 competition assay
Measurement: IC50 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.61, ALogP 2.82, HBA 8, HBD 3, PSA 111.72, QED 0.56
Compound (SMILES): O=C(NCc1ccc(C2(F)COC2)cc1)c1ccn(Cc2ccc(F)c(F)c2)n1
InChIKey: IAUJSDFVZKMDSO-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1H (SINGLE PROTEIN), Homo sapiens
UniProt: O95180
Assay: Inhibition of recombinant Cav3.2 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 401.39, ALogP 3.33, HBA 4, HBD 1, PSA 56.15, QED 0.69
Compound (SMILES): CC1(c2nc3ccc(F)cc3o2)CC(NC(=O)c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)cc3c2)=NO1
InChIKey: CYRBKPNZZYCDOH-UHFFFAOYSA-N
Target: Prostaglandin D2 receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y4
Assay: Antagonist activity at human CRTh2 expressed in HEK cells assessed as inhibition of DK-PGD2-mediated attenuation of forskolin-induced cAMP accumulation preincubated for 10 mins followed by forskolin stimulation measured after 10 to 60 mins by ELISA based chemiluminescence assay
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 600.58, ALogP 5.59, HBA 8, HBD 2, PSA 136.02, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCOc1ccc(-c2nc3ccc(Cl)cn3c2NC2CCCCC2)cc1
InChIKey: BQTDOIWKMBWQSQ-UHFFFAOYSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE1 (1 to 460 residues) expressed in baculovirus expression system using Rh-EVNLDAEFK-quencher as substrate after 90 mins by FRET assay
Measurement: Ki = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 529.04, ALogP 6.46, HBA 6, HBD 1, PSA 75.94, QED 0.21
Compound (SMILES): Cn1c(Cl)c2c(c1C(=O)NCc1cccnc1OCC(F)(F)F)CCC(C)(C)C2
InChIKey: QUSWVDBCVVQVDS-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 20 mins measured at 10 secs interval for 2 to 6 mins by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 429.87, ALogP 4.46, HBA 4, HBD 1, PSA 56.15, QED 0.76
Compound (SMILES): CC(=O)N1CC(CC(=O)NO)(NS(=O)(=O)c2ccc(OCc3cc(C)nc4c(F)cccc34)cc2)C1
InChIKey: FWWABXJNFPJAPJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE in human PBMC assessed as reduction in LPS-induced TNFalpha production incubated overnight by HTRF assay
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 516.55, ALogP 2.04, HBA 7, HBD 3, PSA 137.93, QED 0.31
Compound (SMILES): Nc1nc(N)c2cc(NCc3ccc(CCNC(=O)c4ccc5ccccc5c4)cc3)ccc2n1
InChIKey: LRPYJQVTZQEERT-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibition of Plasmodium falciparum DHFR using DHF as substrate preincubated for 15 mins followed DHF addition measured after 15 mins by spectrophotometric method
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 462.56, ALogP 4.53, HBA 6, HBD 4, PSA 118.95, QED 0.28
Compound (SMILES): COc1ccc(C2=NN(C3CCCC3)C(=O)C3CC=CCC23)cc1Cl
InChIKey: HZXQJGPDTRZCNX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of PDE4D3 (unknown origin) using [3H]cAMP as substrate preincubated for 5 mins followed by substrate addition and measured after 15 mins by scintillation proximity assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 358.87, ALogP 4.42, HBA 3, HBD 0, PSA 41.9, QED 0.75
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)N2CCC[C@@H]2C(N)=O)cc1
InChIKey: WZFXKBQXAAYGKP-YIKNKFAXSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 568.72, ALogP 5.3, HBA 5, HBD 1, PSA 105.3, QED 0.38
Compound (SMILES): O=C(CCCCCCN1CCc2ccccc2C1)NO
InChIKey: LOEFBHPFPGYXOH-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of recombinant full-length human C-terminal FLAG-His-tagged HDAC1 expressed in baculovirus infected Sf9 insect cells using Boc-L-Lys(Ac)-AMC as substrate preincubated for 5 mins followed by substrate addition measured after 35 mins by fluorescence assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 276.38, ALogP 2.5, HBA 3, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@H](C)OC1(CC1)CN3S(C)(=O)=O
InChIKey: PIDBXHZRDRHTMU-ZDUSSCGKSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 458.51, ALogP 3.99, HBA 5, HBD 1, PSA 88.85, QED 0.64
Compound (SMILES): Nc1c2c(nc3ccccc13)CCC(C(=O)NCCCc1ccccc1)C2
InChIKey: OYHDIURQIIDFSG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 20 mins followed by substrate addition measured every 2 mins for 20 mins by Ellman's method
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 359.47, ALogP 3.67, HBA 3, HBD 2, PSA 68.01, QED 0.68
Compound (SMILES): COc1ccc2ncc(C(=O)N3CCN(S(C)(=O)=O)CC3)c(N3CCC(C#N)(c4ccccc4)CC3)c2c1
InChIKey: LXZPTKHHMFQKBR-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 533.65, ALogP 3.02, HBA 7, HBD 0, PSA 106.84, QED 0.5
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(-c2cnn3ccc(-c4cccs4)nc23)c2nccn2c1
InChIKey: OKAUQUCSZPEMJC-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q13557
Assay: Inhibition of recombinant human full length His-tagged CaMK2delta expressed in baculovirus using Biotin labelled STK1 as substrate after 1 hr in presence of ATP by fluorescence assay
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 459.58, ALogP 3.84, HBA 8, HBD 1, PSA 79.83, QED 0.38
Compound (SMILES): OC1CN(Cc2ccc(-c3ccccc3)cc2)CCc2ccccc21
InChIKey: GDVAWZMOQDMCNI-UHFFFAOYSA-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 cortex membranes after 120 mins by microbeta scintillation counting method
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 329.44, ALogP 4.45, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): C[C@](O)(C/C=C/[C@H]1CCC(=O)[C@@H]1CCSc1nc(C(=O)O)cs1)CC1CCCC1
InChIKey: QLFMORYXGWIMQM-PFUWZAMTSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Agonist activity at recombinant human EP4 receptor expressed in CHO cells assessed as increase in intracellular cAMP level by EIA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 437.63, ALogP 5.2, HBA 6, HBD 2, PSA 87.49, QED 0.39
Compound (SMILES): CN1CCN(S(=O)(=O)NC(=O)c2ccc(N3CCN(CC4=C(c5ccc(Cl)cc5)CCC(C)(C)C4)CC3)cc2)CC1
InChIKey: MCQKCJYDJDHBMA-UHFFFAOYSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of Bax-derived peptide from Bcl-2 (unknown origin) by fluorescence polarization assay
Measurement: IC50 = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 600.23, ALogP 4.35, HBA 6, HBD 1, PSA 76.2, QED 0.51
Compound (SMILES): O=S(=O)(Nc1cc(-c2cnc3[nH]cc(-c4ccncc4)c3c2)cnc1Cl)c1ccccc1F
InChIKey: ATRNPHJIZBECNS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 479.92, ALogP 5.28, HBA 5, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): CCN1CCc2nc(NC(=O)c3cc(Oc4ccc(S(C)(=O)=O)cc4)cc(OC(C)COC)c3)sc2C1
InChIKey: FESHSTQERVCOKK-UHFFFAOYSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of recombinant human liver glucokinase 2 assessed as reduction in NADH production in presence of 5 mM glucose by G6PDH coupled assay
Measurement: EC50 = 5420 nM (pChEMBL 5.269999980926514)
Descriptors: MW 545.68, ALogP 4.38, HBA 9, HBD 1, PSA 107.06, QED 0.4
Compound (SMILES): COc1ccc(CCN2CCC(Nc3nc4ccccc4[nH]3)CC2)cc1
InChIKey: YBWSIMOGOMHTBV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG expressed in Xenopus laevis oocytes by two-electrode voltage clamp assay
Measurement: IC50 = 163.9 nM (pChEMBL 6.789999961853027)
Descriptors: MW 350.47, ALogP 3.69, HBA 4, HBD 2, PSA 53.18, QED 0.71
Compound (SMILES): Cn1ncc2c(=O)n(-c3ccccc3)c(SCc3cccc(F)c3)nc21
InChIKey: RAQHCWUOYDUPLI-UHFFFAOYSA-N
Target: Retinaldehyde dehydrogenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P47895
Assay: Inhibition of human recombinant ALDH1A3 assessed as reduction in of NAD(P)H formation incubated for 2 mins by spectrophotometry
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 366.42, ALogP 3.55, HBA 6, HBD 0, PSA 52.71, QED 0.41
Compound (SMILES): Cc1ccc(C(c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccccc4Br)cc23)c2c[nH]c3ccc(C(=O)NNC(=S)Nc4ccccc4Br)cc23)cc1
InChIKey: FUHWMALIDMMHKR-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as reduction in ammonia production using urea as substrate after 15 mins by indophenol method
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 880.69, ALogP 8.93, HBA 4, HBD 8, PSA 137.9, QED 0.06
Compound (SMILES): COC(=O)N1CCC(CN2CCC(CNC(=O)c3cccn4cc(C(C)C)nc34)CC2)CC1
InChIKey: XYKRCTZIRYSQOK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 455.6, ALogP 3.38, HBA 6, HBD 1, PSA 79.18, QED 0.72
Compound (SMILES): Cc1ccc(Cn2ccc(NC(=O)Cc3ccc(N(C)C)cc3)n2)cc1
InChIKey: BLKVDOFSGNQDGC-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1I (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P0X4
Assay: Inhibition of recombinant Cav3.3 (unknown origin) expressed in HEK293 cells assessed as decrease in calcium flux preincubated for 3 mins followed by CaCl2 addition by Fluo-4-AM dye-based FLIPR assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 348.45, ALogP 3.49, HBA 4, HBD 1, PSA 50.16, QED 0.74
Compound (SMILES): C=CC[N+]1(C)CC[C@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C
InChIKey: PMYSYHMWAMPMFU-GRFDNCQSSA-O
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-diprenorphine from MOR (unknown origin) after 1 to 2 hrs by scintillation counting method
Measurement: Ki = 56.45 nM (pChEMBL 7.25)
Descriptors: MW 272.41, ALogP 3.25, HBA 1, HBD 1, PSA 20.23, QED 0.65
Compound (SMILES): CCc1cccc(-c2c(F)cccc2C(O)(CCCNC(=O)OC)[C@@H]2CCCN(C(=O)C3CNCCO3)C2)c1
InChIKey: OHJBZDMXQLCKAS-HTLWMSKYSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of trypsin-activated recombinant human Fc-tagged renin expressed in BacMam virus infected HEK-F cells using Arg-Glu-Lys(5-Fam)-Ile-His-Pro-Phe-His-Leu-Val-IleHis-Thr-Lys(5,6 Tamra)-Arg-CONH2 as substrate measured after 2 hrs
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 541.66, ALogP 3.61, HBA 6, HBD 3, PSA 100.13, QED 0.42
Compound (SMILES): Cc1c2ccc(N(C)c3ccnc(Nc4ccc(C(=O)Nc5ccccc5N)cc4)n3)cc2nn1C
InChIKey: IPBGKKBBYNOXCG-UHFFFAOYSA-N
Target: Histone deacetylase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P56524
Assay: Inhibition of HDAC4 (unknown origin)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 478.56, ALogP 5.02, HBA 8, HBD 3, PSA 113.99, QED 0.29
Compound (SMILES): CNC(=O)c1cc(OCCCCN2CCN(c3nsc4ccccc34)CC2)ccn1
InChIKey: ILCIQMQWVOJQBG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonistic activity at human 5-HT2A receptor assessed as calcium flux after 10 mins by FLIPR assay
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 425.56, ALogP 3.03, HBA 7, HBD 1, PSA 70.59, QED 0.56
Compound (SMILES): Cc1cc(=O)oc2cc(OCc3cc[n+](Cc4ccc(Br)cc4)cc3)ccc12.[Br-]
InChIKey: IZFCERVBDMXUMX-UHFFFAOYSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide as substrate preincubated for 6 mins followed by substrate addition measured up to 180 secs by Ellman's method
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 437.31, ALogP 4.78, HBA 3, HBD 0, PSA 43.32, QED 0.33
Compound (SMILES): COc1cc2c(NC3CC4(CCN(C)CC4)C3)cc(-c3ccc(C)o3)nc2cc1OCC1CCN(C)CC1
InChIKey: HFXPDAPFWXGCAJ-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase EHMT2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96KQ7
Assay: Inhibition of human G9a using biotinylated-H3K9 peptide as substrate after 1 hr in presence of SAM by TR-FRET assay
Measurement: IC50 = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 518.7, ALogP 5.82, HBA 7, HBD 1, PSA 63, QED 0.42
Compound (SMILES): CCC(=C(c1ccc(OCCN2CCCCCC2)cc1)c1ccc(OCCN2CCCCCC2)cc1)c1cccc(CNC(=O)CN[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NC(C)=O)c1
InChIKey: WXRHOUDHPIZUCS-OUVSMADYSA-N
Target: Proteasome component C5 (SINGLE PROTEIN), Homo sapiens
UniProt: P20618
Assay: Inhibition of PGPH activity of human 20S proteasome using Z-LLE-MCA as substrate measured for 1 hr by fluorescence assay
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 1632.1
Compound (SMILES): Cc1cc(N(C)C(N)=O)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(C1CCCCC1)NC2=O
InChIKey: SPGABGHODSPCQO-UHFFFAOYSA-N
Target: Parathyroid hormone/parathyroid hormone-related peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q03431
Assay: Agonist activity at human PTHR1 expressed in HKRKB7 cells assessed as accumulation of intracellular cAMP after 20 mins by enzyme immunoassay
Measurement: EC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 503.67, ALogP 2.63, HBA 5, HBD 2, PSA 125.17, QED 0.62
Compound (SMILES): C[C@H]1[C@H]2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CCCO1
InChIKey: GNMQONOQCCJUIP-IRUCHCAVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to KOR (unknown origin)
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 315.41, ALogP 2.74, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): COc1ccccc1N1CCN(CCOCCOc2cc(C)cc(C)c2C)CC1.Cl.Cl
InChIKey: BKAPUHZAVMXBQP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [3H]prazosin from recombinant human alpha1 adrenoceptor expressed in CHO cell membranes after 30 mins by liquid scintillation counting method
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 398.55, ALogP 3.84, HBA 5, HBD 0, PSA 34.17, QED 0.6
Compound (SMILES): COc1ncc(-c2ccc3ncc(C(=O)NCCN4CCOCC4)n3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: AOFNYCXYCYLTJD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha (unknown origin) using PIP2 as substrate incubated for 1 hr in presence of ATP by Kinase-Glo plus luminescent assay
Measurement: IC50 = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 572.59, ALogP 2.55, HBA 9, HBD 2, PSA 127.16, QED 0.31
Compound (SMILES): O=C(Nc1c(-c2cccs2)nc2c(Br)cc(Br)cn12)c1ccc(Cl)cc1
InChIKey: MEWSBNIVOLYKGU-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-6/beta-3 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P63079
Assay: Displacement of [3H]EBOB from rat GABA-A receptor alpha6beta3 expressed in HEK293 cell membranes after 90 mins by liquid scintillation counting analysis
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 511.63, ALogP 6.49, HBA 4, HBD 1, PSA 46.4, QED 0.34
Compound (SMILES): CN1CCCN(CC(O)Cn2c3ccc(F)cc3c3cc(F)ccc32)C1=O
InChIKey: WFBMCRAHZICBCU-UHFFFAOYSA-N
Target: CRY2/PER2 (PROTEIN COMPLEX), Homo sapiens
UniProt: O15055
Assay: Modulation activity at CRY2/PER2 in human U2OS cells harboring per2-dLuc assessed as activation of per2 activity measured every 100 mins for 5 days by luciferase reporter gene assay
Measurement: EC50 = 719 nM (pChEMBL 6.139999866485596)
Descriptors: MW 373.4, ALogP 3.19, HBA 3, HBD 1, PSA 48.71, QED 0.76
Compound (SMILES): COc1cc(C)c(-c2cccc(COc3ccc(S(=O)(=O)C4(C(=O)O)CC4)cc3)c2)c(C)c1
InChIKey: DIFXLIVEFDQLPV-UHFFFAOYSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14842
Assay: Agonist activity at human FFA1 receptor expressed in CHO cells assessed as increase in intracellular calcium flux by Fluo 4AM dye-based FLIPR assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 466.56, ALogP 4.95, HBA 5, HBD 1, PSA 89.9, QED 0.51
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2cc(O)c(O)c(O)c2)cc1
InChIKey: ICPSHINLXSCCIN-OWOJBTEDSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX1 assessed as reduction in PGF2alpha level using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition by ELISA
Measurement: IC50 = 17498 nM (pChEMBL 4.760000228881836)
Descriptors: MW 273.24, ALogP 2.88, HBA 5, HBD 3, PSA 103.83, QED 0.35
Compound (SMILES): O=C1c2c(Cl)c(Cl)c(Cl)c(Cl)c2C(=O)N1c1ccccc1Cc1ccccc1
InChIKey: DBWZHVPXGSXIOF-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta expressed in HEK293 cells co-expressing CMX-beta-galactosidase incubated for 16 hrs by luciferase reporter gene assay
Measurement: EC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 451.14, ALogP 6.69, HBA 2, HBD 0, PSA 37.38, QED 0.25
Compound (SMILES): COc1ccc(NC(=O)N2C[C@H](C)N(c3nc(N)nc4scnc34)C[C@H]2C)cc1
InChIKey: IELPDCATGFILAL-NWDGAFQWSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of recombinant human full length GST-tagged PI4K3beta expressed in baculovirus expression system using PI lipid kinase substrate after 60 mins by ADP-Glo assay
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 413.51, ALogP 2.81, HBA 8, HBD 2, PSA 109.5, QED 0.68
Compound (SMILES): CNC(=O)c1c(-c2ccccc2F)oc2cc3c(cc12)C(C)CCCN3S(C)(=O)=O
InChIKey: JKLPHPCKJDZWGX-UHFFFAOYSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase L31V/Y93H double mutant infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 430.5, ALogP 4.26, HBA 4, HBD 1, PSA 79.62, QED 0.67
Compound (SMILES): N#C/C(=C\c1ccc(-c2cc(C(=O)O)cc(C(=O)O)c2)s1)c1nc2ccccc2s1
InChIKey: ZIMDEJMXXHLVFC-XNTDXEJSSA-N
Target: L-lysine-epsilon aminotransferase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQ77
Assay: Inhibition of Mycobacterium tuberculosis LAT using L-lysine as substrate by spectroscopic method
Measurement: IC50 = 2620 nM (pChEMBL 5.579999923706055)
Descriptors: MW 432.48, ALogP 5.49, HBA 6, HBD 2, PSA 111.28, QED 0.4
Compound (SMILES): O=C(NC[C@@H](Cc1ccccc1)N1CCC(O)(C(F)(F)F)CC1)C1(c2ccc(Cl)cc2)CC1
InChIKey: SGEZELHMEQVNFY-OAQYLSRUSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at full length human TRPA1 at holding potential of 15 mV measured after 1 min by PatchXpress electrophysiology assay
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 480.96, ALogP 4.49, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): CC(C)CCN[C@H]1CC[C@@H](n2cc(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)CC1
InChIKey: DEFQAMZNXBZPPX-ZRZAMGCNSA-N
Target: Tyrosine-protein kinase HCK (SINGLE PROTEIN), Homo sapiens
UniProt: P08631
Assay: Inhibition of recombinant human HCK SH3-SH2-KD (75 to 526 residues) after 20 mins by mobility shift assay
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 469.63, ALogP 6.59, HBA 6, HBD 2, PSA 77.99, QED 0.3
Compound (SMILES): c1ccc(Cc2ccnc3c2CC[C@@H]2CNCCN32)cc1
InChIKey: BCRYOGOFXLRJPN-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at 5-HT2AR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 279.39, ALogP 2.4, HBA 3, HBD 1, PSA 28.16, QED 0.91
Compound (SMILES): CCC1CN(Cc2ccccc2)c2cc(-c3cnc(C#N)nc3)ccc2N1C(C)=O
InChIKey: TYWRPKLDQKJTAQ-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 397.48, ALogP 4.17, HBA 5, HBD 0, PSA 73.12, QED 0.66
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N(C)C)C1CCCC1
InChIKey: WSYPLKHNBQOYMW-UFWKXQSMSA-N
Target: Protein AF-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P42568
Assay: Displacement of N-Flu-DOT1L from MBP-tagged AF9 (unknown origin) (487 to 568 residues) expressed in Escherichia coli BL21(DE3) measured after 3 hrs by fluorescence polarization assay
Measurement: IC50 = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 833.08, ALogP 0.82, HBA 9, HBD 6, PSA 226.66, QED 0.1
Compound (SMILES): CC(=O)O[C@@H]1[C@H]2OC(=O)[C@@](O)([C@@H]1OC(C)=O)[C@]1(C)CC[C@H]3C(=O)O[C@@H](c4ccoc4)C[C@@]3(C)[C@H]21
InChIKey: OIRSVEFCDASWKD-LAVCFGSTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa-type opioid receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-induced cAMP accumulation after 30 mins by luminescence-based assay
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 476.48, ALogP 1.84, HBA 10, HBD 1, PSA 138.57, QED 0.51
Compound (SMILES): O=C(NCCCCOc1cc(Cl)c(CN2CSC[C@H]2C(=O)N2CCN(C3CC3)c3ccccc32)cc1Cl)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIKey: ALXHXHRYAGVBED-XRXSYTHDSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q80SS6
Assay: Agonist activity at mouse TGR5 expressed in HEK293 cells assessed as increase in intracellular cAMP level by HTRF assay
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 742.72, ALogP 1.78, HBA 11, HBD 7, PSA 178.3, QED 0.12
Compound (SMILES): O=C(NCc1ccccc1OCC(F)(F)F)c1nn(-c2ccccc2)c(-c2ccccc2)c1CCO
InChIKey: ZOUUGAHNTNXEBN-UHFFFAOYSA-N
Target: Voltage-dependent T-type calcium channel subunit alpha-1G (SINGLE PROTEIN), Homo sapiens
UniProt: O43497
Assay: Inhibition of recombinant human Cav3.1 expressed in HEK293 cells assessed as reduction in CaCl2-induced intracellular calcium flux incubated for 3 mins followed by CaCl2 stimulation by Fluo-4AM dye based FLIPR assay
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 495.5, ALogP 4.95, HBA 5, HBD 2, PSA 76.38, QED 0.34
Compound (SMILES): COc1ccccc1NC(=O)c1ccc2c(c1)N(C1CC1)C(C)C(=O)N2C
InChIKey: HLVFBKZWWXNATR-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of FITC-JQ1 from His6-tagged BRD4 bromodomain-1 (unknown origin) expressed in Escherichia coli BL21(DE3) after 4 hrs by fluorescence anisotropy method
Measurement: IC50 = 175.8 nM (pChEMBL 6.75)
Descriptors: MW 365.43, ALogP 3.28, HBA 4, HBD 1, PSA 61.88, QED 0.9
Compound (SMILES): CC(C)C(CO)Nc1nc(Nc2ccc(N3CCNCC3)cc2)c2ncn(C(C)C)c2n1
InChIKey: PCKCQHTXFTYJSH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cells preincubated for 2 hrs followed by EGF stimulation for 10 mins by sandwich ELISA
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 438.58, ALogP 2.99, HBA 9, HBD 4, PSA 103.16, QED 0.43
Compound (SMILES): CCOc1ccc(C(C)=O)cc1Nc1cc(C(=O)OC)cc(C(=O)OC)c1
InChIKey: UNAGVZCODUSBMG-UHFFFAOYSA-N
Target: CREB-binding protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q92793
Assay: Displacement of biotinylated acetylated peptide from recombinant human partial length CBP bromodomain (R1081 to G1197 residues) expressed in bacterial expression system measured after 1 hr by bromoscan method
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 371.39, ALogP 3.6, HBA 7, HBD 1, PSA 90.93, QED 0.59
Compound (SMILES): CCOC(=O)c1ccccc1CN1CC(C2CC2)N(C(C)=O)c2ccccc21
InChIKey: YCZUCWZZZNMNOM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of (+)-JQ1 from 6H-Thr BRD4 Y390A mutant BD1 (unknown origin) after 30 mins by TR-FRET assay
Measurement: IC50 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 378.47, ALogP 4.02, HBA 4, HBD 0, PSA 49.85, QED 0.74
Compound (SMILES): Nc1ccc(-c2cnc(N)c(NS(=O)(=O)c3ccccc3)c2)cn1
InChIKey: PTUDWYJDSAVIFJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of recombinant full length His-tagged human PI3K p110gamma expressed in baculovirus expression system using PIP2/PS as substrate after 1 hr by ADP-Glo luminescence assay
Measurement: IC50 = 2966 nM (pChEMBL 5.53000020980835)
Descriptors: MW 341.4, ALogP 2.11, HBA 6, HBD 3, PSA 123.99, QED 0.67
Compound (SMILES): COc1ccc([C@H](C(=O)Nc2cc(F)c([Si](C)(C)C)c(F)c2)N(C)C(=O)c2cc(O)no2)cc1
InChIKey: DSPIRKOGNQDWIV-HXUWFJFHSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at RORgammat in human Jurkat cells assessed as inhibition of transcriptional activity after overnight incubation by human IL-17 ROR response element driven-bright-glo luciferase reporter gene assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 489.55
Compound (SMILES): O=C(NNC(=O)c1csc(-c2ccccc2)n1)c1ccccn1
InChIKey: DRRSPTNDKJUJPE-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Antagonist activity at human TLR7 expressed in HEK293 cells assessed as inhibition of R848-induced NF-kappaB activation-mediated SEAP production after 24 hrs by Quanti-blue-based assay
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 324.37, ALogP 2.28, HBA 5, HBD 2, PSA 83.98, QED 0.72
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@@H]3O[C@H](COCc4cccc(-c5ccccc5)c4)[C@@H](OCc4cccc(-c5ccccc5)c4)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JLCCCBMZKOZYCC-BTDHSQFSSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of recombinant human Cx26 expressed in Escherichia coli LB2003 assessed as reduction in cell growth measured after 18 hrs
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 816.95, ALogP 0.49, HBA 15, HBD 9, PSA 260.61, QED 0.08
Compound (SMILES): O=C1OCCN1C(=O)c1ccc(OC2CCCCC2)cc1
InChIKey: BDDGHICGJIVAEW-UHFFFAOYSA-N
Target: Acid ceramidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7S1
Assay: Inhibition of rat acid ceramidase expressed in HEK293 cells using N-lauroylceramide as substrate after 30 mins by LC-MS analysis
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 289.33, ALogP 2.99, HBA 4, HBD 0, PSA 55.84, QED 0.86
Compound (SMILES): Nc1nc(Nc2ccc(N3CCOCC3)cc2)nc(-c2cccc(NC(=O)c3cc4c(s3)CCCC4)c2CO)n1
InChIKey: PSQBPIHAYBBHIK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of N-terminal DYKDDDDK tagged biotinylated activated human recombinant BTK using FITC-labeled Srctide peptide substrate by mobility shift assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 557.68, ALogP 4.39, HBA 10, HBD 4, PSA 138.52, QED 0.26
Compound (SMILES): Cc1nnc2sc(C(=O)N3CC(C)(F)C3)c(N)c2c1C
InChIKey: QYLMGKKCATUINB-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 = 363 nM (pChEMBL 6.440000057220459)
Descriptors: MW 294.36, ALogP 2.07, HBA 5, HBD 1, PSA 72.11, QED 0.87
Compound (SMILES): NC(=O)c1cnc(-c2cc(C(=O)[O-])cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cn1.[Na+]
InChIKey: SHKKEDYETWKUHK-UHFFFAOYSA-M
Target: P2Y purinoceptor 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15391
Assay: Displacement of MRS4174 from human P2Y14R expressed in CHO cells preincubated for 30 mins followed by MRS4174 addition measured after 30 mins by flow cytometric method
Measurement: IC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 454.37, ALogP 3.21, HBA 7, HBD 2, PSA 136.88, QED 0.47
Compound (SMILES): COc1c(Br)cc(Br)cc1/C=C/c1nnc(-c2cccc3c(=O)c4ccccc4c(=O)[nH]c23)o1
InChIKey: BXXABCKKFWWRMB-MDZDMXLPSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of recombinant human GST-tagged PARP1 expressed in Escherichia coli using damaged DNA as substrate after 30 mins in presence of NAD+ by resazurin dye based fluorescence assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 581.22, ALogP 5.8, HBA 6, HBD 1, PSA 98.08, QED 0.29
Compound (SMILES): COc1nc2ccc(Br)cc2cc1[C@@H](c1ccnc(OC)c1OC)[C@@](O)(CCN(C)C)c1cccc(C)c1
InChIKey: QQYHBBLBYNAPHM-PDDLMNHVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) after 20 mins
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 580.52, ALogP 5.7, HBA 7, HBD 1, PSA 76.94, QED 0.26
Compound (SMILES): CS(=O)(=O)N1CCN(C(=O)c2cnc3ccc(F)cc3c2N2CCC(CO)(c3ccccc3)CC2)CC1
InChIKey: GNLGYVJQPVHQPC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 526.63, ALogP 2.62, HBA 6, HBD 1, PSA 94.05, QED 0.55
Compound (SMILES): COc1ccc(C2=NN(C3CCCCCC3)C(=O)[C@@H]3CC=CC[C@H]23)cc1-c1ccc(C(=O)NCC(=O)NC(C)C)cc1
InChIKey: FLWHFDVKYBPXAP-WUFINQPMSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of full length recombinant human PDE4B1 expressed in Sf21 insect cells using cAMP as substrate by scintillation proximity assay
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 570.73, ALogP 5.47, HBA 5, HBD 2, PSA 100.1, QED 0.32
Compound (SMILES): COc1cccc(C2NCCOC2Oc2cc(F)c(S(=O)(=O)Nc3ncns3)cc2F)c1
InChIKey: CYLMLRCAQHLIPV-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Antagonist activity at recombinant human Nav1.7 expressed in HEK293 cells assessed as reduction in channel current at -60 mV holding potential after 600 secs by barracuda automated electrophysiology method
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 484.51, ALogP 2.69, HBA 9, HBD 2, PSA 111.67, QED 0.53
Compound (SMILES): CNC(=O)c1c(-c2ccc(F)cc2)oc2cc3c(cc12)[C@@H](C)N(C)C(=O)CN3S(C)(=O)=O
InChIKey: SACSPYSBNKVOBE-GFCCVEGCSA-N
Target: Nonstructural protein 5A (SINGLE PROTEIN), Hepatitis C virus
UniProt: Q5L478
Assay: Inhibition of HCV genotype 1a NS5A polymerase infected in human HuH7 replicon cells by luciferase reporter gene assay
Measurement: EC50 = 688 nM (pChEMBL 6.159999847412109)
Descriptors: MW 459.5, ALogP 2.9, HBA 5, HBD 1, PSA 99.93, QED 0.65
Compound (SMILES): CC1(C)CCN(c2c(C(=O)N3CCN(C(=O)C4CC4)CC3)cnc3ccc(F)cc23)CC1
InChIKey: RITSURJEXSJPBW-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: Inhibition of ALDH1A1 in human MIAPaCa2 cells after 30 mins by aldefluor assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 438.55, ALogP 3.69, HBA 4, HBD 0, PSA 56.75, QED 0.73
Compound (SMILES): CC(C)c1cn2cccc(C(=O)NCC3C4CN(CC(C)(C)O)CC34)c2n1
InChIKey: CPIDTJZSHBCIDB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13639
Assay: Agonist activity at recombinant human 5-HT4E receptor expressed in CHO cells assessed as induction of c-AMP accumulation after 4 hrs by luciferase reporter assay
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.5, ALogP 2.14, HBA 5, HBD 2, PSA 69.87, QED 0.82
Compound (SMILES): CS[C@]1(C(=O)Nc2ccc3[nH]nc(-c4ccc(OC(C)C)nc4)c3c2)CCN(CC(=O)N2CC=C(c3ccc(-c4ncn(C)n4)cc3)CC2)C1
InChIKey: KPQQGHGDBBJGFA-DIPNUNPCSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of ERK2 (unknown origin) using peptide substrate measured after 45 mins by IMAP assay
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 691.86, ALogP 5.27, HBA 10, HBD 2, PSA 134.16, QED 0.2
Compound (SMILES): Cc1[nH]c(C(=O)NC/C=C/c2c[nH]c(N)n2)cc1Br
InChIKey: JEHHUBJAINFZKG-NSCUHMNNSA-N
Target: Potassium voltage-gated channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09470
Assay: Inhibition of human Kv1.1 expressed in CHO cells at -80 mV holding potential by whole cell automated patch clamp method
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.18, ALogP 1.83, HBA 3, HBD 4, PSA 99.59, QED 0.69
Compound (SMILES): c1cc(CC2CCC2)c2c(n1)N1CCNC[C@H]1CC2
InChIKey: WDUJNEUBVHIQQH-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at 5-HT2CR (unknown origin) transfected in human HEK293 cells by IP3 accumulation assay
Measurement: EC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 257.38, ALogP 2.15, HBA 3, HBD 1, PSA 28.16, QED 0.88
Compound (SMILES): C[C@]12CC[C@H](O)C[C@@H]1[C@@H](O)C[C@@H]1[C@@H]2CC[C@]2(C)C(c3cccnc3)=CC[C@@H]12
InChIKey: PINKRXOMNSPOQD-YJTCDNBRSA-N
Target: Steroid 21-hydroxylase (SINGLE PROTEIN), Homo sapiens
UniProt: P08686
Assay: Inhibition of C-terminal His-tagged recombinant human CYP21A2deltaH mutant expressed in Escherichia coli DH5alpha assessed as decrease in progesterone hydroxylation preincubated for 3 mins followed by NADPH addition measured after 10 mins in presence of cytochrome p450 reductase by LC-MS/MS method
Measurement: IC50 = 234 nM (pChEMBL 6.630000114440918)
Descriptors: MW 367.53, ALogP 4.45, HBA 3, HBD 2, PSA 53.35, QED 0.77
Compound (SMILES): O=c1oc(-c2ccc(Cl)cc2Cl)nc2ccc([N+](=O)[O-])cc12
InChIKey: VHPHBJDXYWVEEX-UHFFFAOYSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: Inhibition of nuclease activity of APE1 in human glioblastoma cells assessed as reduction in AP site DNA cleavage
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.12, ALogP 4.07, HBA 5, HBD 0, PSA 86.24, QED 0.52
Compound (SMILES): Cn1cncc1C(O)(c1ccc(C(F)(F)F)nc1)c1ccc2nc(Cl)c(-c3ccccc3)c(Cl)c2c1
InChIKey: VJAQXGCTELZGTH-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Displacement of 1,8-ANS from human N-terminal His-tagged RORgammat LBD (850 to 1635 residues) expressed in Escherichia coli by thermofluor assay
Measurement: Kd = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 529.35, ALogP 6.64, HBA 5, HBD 1, PSA 63.83, QED 0.27
Compound (SMILES): O=C(CCCCCCn1cc(COc2ccc(-c3cc(C(=O)O)no3)c(C3CCCCC3)c2)nn1)Nc1ccc2cc3ccccc3cc2c1
InChIKey: PQHGVVCKKKBUNY-UHFFFAOYSA-N
Target: Phosphotyrosine protein phosphatase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: A0A045ISB3
Assay: Inhibition of Mycobacterium tuberculosis PTPB
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 671.8, ALogP 9.15, HBA 8, HBD 2, PSA 132.37, QED 0.09
Compound (SMILES): CC(=O)N1CCC(CCNCc2cc(-c3cc(-c4cccc(C(F)(F)F)c4)ccc3Oc3ccc(S(=O)(=O)Nc4ncns4)cc3C#N)ccn2)CC1
InChIKey: QONSKOLQCWGXEB-UHFFFAOYSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 expressed in HEK cells by automated patchXpress electrophysiology method
Measurement: IC50 < 4 nM (pChEMBL 8.39799976348877)
Descriptors: MW 761.85, ALogP 7.49, HBA 10, HBD 2, PSA 150.2, QED 0.12