lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccc(F)cc2)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: WSQGHGDBBXLQAM-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 2860 nM (pChEMBL 5.539999961853027)
Descriptors: MW 695.79, ALogP 4.65, HBA 8, HBD 2, PSA 150.39, QED 0.23
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)CSC(=S)N2CCN(C3CCCCC3)CC2)cc1
InChIKey: XGOLETKNUUBXSL-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human erythrocyte CA1 using 4-nitrophenyl acetate as substrate by spectrophotometry
Measurement: IC50 = 20805 nM (pChEMBL 4.679999828338623)
Descriptors: MW 456.66, ALogP 2.24, HBA 6, HBD 2, PSA 95.74, QED 0.66
Compound (SMILES): CCC(CC)O[C@@H]1C=C(C(=O)O)C[C@H](NCc2ccc(OCc3cccc(C#N)c3)cc2)[C@H]1NC(C)=O
InChIKey: GSHMGZJBILGPQP-UPRLRBBYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: Q2LFS1
Assay: Inhibition of Influenza A virus (A/Anhui/1/2005(H5N1)) neuraminidase H274Y mutant using 4-MU-NANA as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins by fluorescence assay
Measurement: IC50 = 3760 nM (pChEMBL 5.420000076293945)
Descriptors: MW 505.62, ALogP 4.09, HBA 6, HBD 3, PSA 120.68, QED 0.4
Compound (SMILES): O=C(Nc1ccc[n+]([O-])c1)c1cc2cnc(Nc3ccc(N4CCNCC4)cn3)nc2n1C1CCCC1
InChIKey: QQFBWUMMMSIAQT-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 4/cyclin D1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P24385
Assay: Inhibition of CDK4/cyclin D1 (unknown origin)
Measurement: IC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 499.58, ALogP 2.98, HBA 9, HBD 3, PSA 126.94, QED 0.27
Compound (SMILES): C[C@@H]1O[C@@H](n2c3ccccc3c3c4c(c5c6ccccc6[nH]c5c32)CNC4=O)C[C@@H](NC=O)[C@H]1O
InChIKey: PWDMDSRARYDKBY-VCPAMCLESA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Inhibition of PKCtheta (unknown origin) by HTRF assay
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 468.51, ALogP 3.46, HBA 5, HBD 4, PSA 108.38, QED 0.3
Compound (SMILES): CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2sc(CN3CCN(c4nccs4)C(=O)C3)cc2n1
InChIKey: MWDLFCVNJSFKBJ-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta (unknown origin)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 560.71, ALogP 3.73, HBA 11, HBD 0, PSA 92.51, QED 0.31
Compound (SMILES): COc1nc(CN(C)C2CCCc3cccnc32)cc(N2CCN(C)CC2)n1
InChIKey: GXAASLPAHRRQET-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P61073
Assay: Antagonist activity at CXCR4 in human HPBALL cells assessed as inhibition of APC-conjugate clone 12G5 antibody signal incubated for 3 hrs by flow cytometric analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 382.51, ALogP 2.14, HBA 7, HBD 0, PSA 57.62, QED 0.79
Compound (SMILES): O=C(NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12)c1ccccc1
InChIKey: PCCMTSCTMOZUIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 397.44, ALogP 2.67, HBA 6, HBD 2, PSA 84.19, QED 0.4
Compound (SMILES): CCNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(N)nc(Cl)nc31)[C@H](O)[C@@H]2O
InChIKey: LSSSJNNPRYIYQE-RGUAOFKASA-N
Target: Endoplasmin (SINGLE PROTEIN), Homo sapiens
UniProt: P14625
Assay: Displacement of FITC-geldanamycin from GRP94 (unknown origin) after 24 hrs by fluorescence polarization assay
Measurement: Kd = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 352.78, ALogP -0.52, HBA 8, HBD 4, PSA 139.18, QED 0.54
Compound (SMILES): O=C(Nc1sc(-c2ccccc2)cc1C(=O)O)c1ccc(SC(F)(F)F)cc1
InChIKey: QXKNFFWIDRPJBQ-UHFFFAOYSA-N
Target: Potassium channel subfamily K member 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P57789
Assay: Activation of human TREK2 by thallium flux mobilization assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 423.44, ALogP 5.98, HBA 4, HBD 2, PSA 66.4, QED 0.5
Compound (SMILES): N#Cc1cc(Cl)ccc1CN1CCC(O)(Cn2cnc3c(cnn3-c3ccc(F)cc3)c2=O)CC1
InChIKey: ZXZVGFVXHJRTBG-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q93009
Assay: Inhibition of recombinant human N-terminal His6-tagged full length USP7 expressed in baculovirus infected Sf21 cells using monoubiquitinated ubiquitin-rhodamine as substrate incubated for 30 mins followed by Ub-Rho addition and measured after 2 hrs by spectrophotometry
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 492.94, ALogP 3.27, HBA 8, HBD 1, PSA 99.97, QED 0.46
Compound (SMILES): O=C(/C=C/c1ccco1)Nc1cccc2ncccc12
InChIKey: GVMRFAHXPQMEIP-CMDGGOBGSA-N
Target: TP53-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12888
Assay: Inhibition of recombinant human N-terminal His6-tagged 53BP1 TTD (1484 to1603 residues) expressed in Escherichia coli BL21 (DE3) cells using Biotin-H4K2Ome2 as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by AlphaScreen assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.28, ALogP 3.48, HBA 3, HBD 1, PSA 55.13, QED 0.74
Compound (SMILES): COc1ccc(C(=O)N2C[C@@H](F)[C@@H](OCc3nc4cc(C(F)(F)F)ccc4[nH]3)C2)cc1
InChIKey: GKUOFARHISUUCP-QAPCUYQASA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human GSK-3beta using phosphorylated polypeptide as substrate incubated for 30 mins in presence of ATP by kinase-glo luminescence assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.39, ALogP 3.97, HBA 4, HBD 1, PSA 67.45, QED 0.61
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)C(F)(F)F)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: RBWSWTVGXWTLCZ-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 4890 nM (pChEMBL 5.309999942779541)
Descriptors: MW 669.7, ALogP 3.97, HBA 8, HBD 2, PSA 150.39, QED 0.33
Compound (SMILES): Cc1cnc(Nc2ccc3c(c2)CN(CC#N)CC3)nc1-c1cnn(C(C)C)c1
InChIKey: RIWQBMAKMSFMQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 94.6 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.49, ALogP 3.85, HBA 7, HBD 1, PSA 82.66, QED 0.67
Compound (SMILES): CNC(=O)c1sc(-c2ccnc(NC(=O)C3CC3)c2)nc1OCC1CCN(Cc2ccc(F)c(F)c2)CC1
InChIKey: CEYMGNZXLVKIMZ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant human N-terminal His6-tagged GSK3beta H350L mutant expressed in baculovirus infected Sf21 cells using prephosphorylated polypeptide as substrate incubated for 1 min followed by substrate addition and measured after 30 mins by Kinase-Glo luminescence assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 541.62, ALogP 4.48, HBA 7, HBD 2, PSA 96.45, QED 0.41
Compound (SMILES): CCCC[C@H]1C[C@H](C(=O)NC[C@H]2CCCN2C(=O)[C@@H](NC(=S)CNC)C(C)(C)C)C1
InChIKey: PZXSDLFLQDLPKZ-SOAMZJECSA-N
Target: Membrane-bound ghrelin O-acyltransferase MBOAT4 (SINGLE PROTEIN), Mus musculus
UniProt: P0C7A3
Assay: Inhibition of N-terminal His10-tagged mouse GOAT expressed in baculovirus infected sf9 insect cell membrane using proghrelin-His8 and [3H]octanoyl CoA as substrate by scintillation counting method
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 438.68, ALogP 2.86, HBA 4, HBD 3, PSA 73.47, QED 0.46
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)[C@@H]3CCCN3)CC2)CCc2ccc(Cl)cc21
InChIKey: XWSSRMXCAFXSRM-CFFRYYMNSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]OH-DPAT from recombinant human 5-HT1A receptor expressed in human HEK293 cells
Measurement: Ki = 74.7 nM (pChEMBL 7.130000114440918)
Descriptors: MW 418.03, ALogP 4.12, HBA 3, HBD 2, PSA 44.37, QED 0.76
Compound (SMILES): CC(C)n1c2cc(N3CCN(C)CC3)ccc2c(=O)c2c3ccc(C#N)cc3[nH]c21
InChIKey: NGOUFXLIRYCFIQ-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: Inhibition of N-terminal GST tagged wild-type human ALK cytoplasmic domain (1058-1620 amino acids) expressed Sf9 cells pre-incubated for 30 mins before addition of Ulight-CKKSRGDYMTMQIG substrate and measured after 90 mins by fluorescence based assay
Measurement: IC50 = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 399.5, ALogP 3.84, HBA 5, HBD 1, PSA 68.06, QED 0.56
Compound (SMILES): O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cccc(F)c1F
InChIKey: DNZUNQUVWFQHOF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues) expressed in insect expression system using peptide as substrate incubated for 2 hrs followed by substrate addition and measured after 30 mins by TR-FRET assay
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 571.99, ALogP 5.8, HBA 7, HBD 2, PSA 88.61, QED 0.25
Compound (SMILES): CC(C)CCOc1nc(N2C[C@@H]3[C@H](C2)[C@H]3C(=O)O)ccc1C(=O)NC1CC2CCC1C2
InChIKey: RSIMSGHFLPIQLL-WKRAUQCQSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: Inhibition of IDH1 R132H mutant (unknown origin) using alpha-ketoglutarate and NADPH incubated for 30 mins by fluorescence based assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 427.55, ALogP 3.19, HBA 5, HBD 2, PSA 91.76, QED 0.66
Compound (SMILES): COc1cccc(C(C(=O)NS(=O)(=O)c2ccccc2F)N2CCc3c2cccc3N(CC(=O)O)S(=O)(=O)c2c(C)cc(C)cc2C)c1
InChIKey: KOAROEVACNIAFN-UHFFFAOYSA-N
Target: Kelch-like ECH-associated protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14145
Assay: Inhibition of FITC-9mer Nrf2 peptide interaction with human recombinant Keap1 Kelch domain (321 to 609 residues) expressed in Escherichia coli DE3 cells incubated for 30 mins by fluorescence polarization assay
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 695.79, ALogP 4.65, HBA 8, HBD 2, PSA 150.39, QED 0.23
Compound (SMILES): CCOP(=O)(OCC)OCCc1cn(-c2ccc(NC(=O)Nc3ccccc3C)cc2)nn1
InChIKey: NJDCJOGPWUUGBP-UHFFFAOYSA-N
Target: ATP-dependent RNA helicase DDX3X (SINGLE PROTEIN), Homo sapiens
UniProt: O00571
Assay: Inhibition of human DDX3X using dsRNA as substrate measured every 30 sec for 40 mins by FRET assay
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 473.47, ALogP 4.96, HBA 8, HBD 2, PSA 116.6, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(NC(=O)N2CCC(OCc3c(-c4ccccc4OC(F)(F)F)noc3C3CC3)CC2)cc1
InChIKey: RZPFNTOJUDGRKB-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at human FXR expressed in HEK293T cells co-transfected with BSEP plasmid assessed as receptor transactivation after 24 hrs by BSEP-luciferase reporter gene assay
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 558.56, ALogP 5.69, HBA 6, HBD 2, PSA 105.93, QED 0.37
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Oc2cccc([N+](=O)[O-])c2)cc1)c1cccc(F)c1
InChIKey: UQLRGPPYBCNQOP-UHFFFAOYSA-N
Target: P2Y purinoceptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41231
Assay: Antagonist activity at human P2Y2 receptor expressed in human 1321N1 cells assessed as inhibition of ATP-induced intracellular calcium influx preincubated for 20 mins followed by ATP addition measured at 0.4 secs interval for 60 times by Oregon Green BAPTA-1/AM dye-based fluorescence assay
Measurement: IC50 = 5550 nM (pChEMBL 5.260000228881836)
Descriptors: MW 416.39, ALogP 3.75, HBA 6, HBD 1, PSA 115.61, QED 0.37
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)CCOCCOCCOCCOC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)O
InChIKey: PHXIMLQVUKNAAN-YTOKKCDHSA-N
Target: Apelin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35414
Assay: Activation of APJ receptor (unknown origin) expressed in Chem-5 cells assessed as stimulation of Ca2+ mobilization by Calcium 6-GF dye based fluorescence based assay
Measurement: EC50 = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 2419.71
Compound (SMILES): CC(C)CC1NCCc2cc(-c3cnn4c(C(N)=O)cc(Cl)c4c3)sc21
InChIKey: AVTNDVTVXDIHDQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP-1 (unknown origin)
Measurement: IC50 = 240.49 nM (pChEMBL 6.619999885559082)
Descriptors: MW 388.92, ALogP 4.05, HBA 5, HBD 2, PSA 72.42, QED 0.71
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCSC)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: NNIQIOUWVDDUSE-GGXPHKMXSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP-1R expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 20 mins
Measurement: EC50 = 0.069 nM (pChEMBL 10.15999984741211)
Descriptors: MW 4366.88
Compound (SMILES): Cc1nnc2n1-c1ccc(C(N)=O)cc1N(c1ccc(Cl)cc1)C[C@H]2C
InChIKey: LCVLWMQWMYQRMC-LLVKDONJSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of His/FLAG-tagged BRD4 BD1 (unknown origin) using histone H4-TetraAcetylated-biotin peptide as substrate incubated for 20 mins by AlphaLISA assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 367.84, ALogP 3.58, HBA 5, HBD 1, PSA 77.04, QED 0.75
Compound (SMILES): Oc1cccc(NCc2ccc(O)c(O)c2)c1
InChIKey: MXBFLZKCKRPENO-UHFFFAOYSA-N
Target: Arginase-1 (SINGLE PROTEIN), Bos taurus
UniProt: Q2KJ64
Assay: Inhibition of recombinant bovine liver ARGI using L-arginine as substrate incubated for 60 mins by spectroscopic analysis
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 231.25, ALogP 2.42, HBA 4, HBD 4, PSA 72.72, QED 0.61
Compound (SMILES): C[C@H]1CN(CC[C@H]2CC[C@H](NC(=O)N3CCOCC3)CC2)CCc2ccc(Cl)cc21
InChIKey: UNEYERITNKRLJR-IPJJNNNSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]methyl-spiperone from recombinant human D3 receptor expressed in CHO cells
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 434.02, ALogP 4.29, HBA 3, HBD 1, PSA 44.81, QED 0.77
Compound (SMILES): COc1cccc(-c2nc(-c3ccccc3)[nH]c2-c2ccnc(NCCNS(=O)(=O)c3ccc(Br)cc3)c2)c1
InChIKey: PUOYXSIQJXYEMI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of recombinant human GST-tagged full length p38a expressed in Escherichia coli expression system using Ser/Thr 04 as substrate incubated for 1 hr in presence of ATP by Z'LYTE assay
Measurement: IC50 = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 604.53, ALogP 5.97, HBA 6, HBD 3, PSA 109, QED 0.17
Compound (SMILES): COC(=O)[C@@H]1C=C(OC(=O)c2ccc(C)cc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: LRIZBODPEAEWHK-QDBRMXEESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human mu opiod receptor expressed in CHO-K1 cells assessed as increase in forskolin induced cAMP production measured after 30 mins by HitHunter luminescence based assay
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 506.55, ALogP 4.73, HBA 8, HBD 0, PSA 109.11, QED 0.43
Compound (SMILES): C[C@@H]1C[C@H](N)C[C@H](c2ccccc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIKey: GAPPKQMJLOBLDJ-XHSDSOJGSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of PIM2 (unknown origin)
Measurement: IC50 = 0.018 nM (pChEMBL 10.739999771118164)
Descriptors: MW 439.48, ALogP 5.65, HBA 3, HBD 2, PSA 68.01, QED 0.55
Compound (SMILES): O=C(NO)c1ccc(N(Cc2cnc(C3CCCCC3)cn2)C(=O)[C@H]2CCN2S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc1O
InChIKey: MFQIWVYVHSCTHC-LJQANCHMSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of oligonucleotide [32P]-labelled 5'-AGCITCATTTCCCGTAAATCCCTA probe binding to STAT3 SH2 domain (unknown origin) preincubated for 30 mins followed by hSIE probe addition by EMSA analysis
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 655.6, ALogP 4.04, HBA 8, HBD 3, PSA 153.03, QED 0.11
Compound (SMILES): COc1ccc(Nc2cc(C)nc3nc(SCc4nc5ccccc5[nH]4)nn23)cc1
InChIKey: MLEDLOYCATXRAG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 in multidrug-resistant human SW620/Ad300 cells assessed as increase in reversal of resistance to paclitaxel-induced cytotoxicity by measuring paclitaxel IC50 pre-incubated for 4 hrs followed by paclitaxel addition and measured after 72 hrs by MTT assay (Rvb = 4.23 +/- 0.6 uM)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 417.5, ALogP 4.35, HBA 8, HBD 2, PSA 93.02, QED 0.4
Compound (SMILES): CNc1cc(F)cc2c(NCC3CCNCC3)c(C(=O)Nc3ccc(C(=O)O)cc3)c(=O)[nH]c12.O=CO
InChIKey: YYRQKIWQVBMKIM-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibition of Escherichia coli DNA gyrase by measuring supercoiling activity incubated for 60 mins by fluorescence based assay
Measurement: IC50 = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 467.5, ALogP 3.07, HBA 6, HBD 6, PSA 135.35, QED 0.31
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]1CSCC(=O)NCCCCNC(=O)CSC[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)[C@@H](C)CC)NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](C)NC1=O
InChIKey: QFWUVWGYCYATPQ-JYGHTPQVSA-N
Target: Prolactin-releasing peptide receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P49683
Assay: Activation of human GPR10 overexpressed in CHO-K1 cells assessed as increase in beta arrestin recruitment incubated for 90 mins by PathHunter assay
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 2492.93
Compound (SMILES): O=C(O)Cc1ccccc1NC(=O)c1cccc(-c2ccc(Cl)cc2)c1F
InChIKey: DUAGRVPHKSIHCC-UHFFFAOYSA-N
Target: Succinate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9BXA5
Assay: Antagonist activity at human SUCNR1 expressed in human CHEM1 cells incubated for 60 mins in presence of [35S]GTPgammaS by scintillation proximity assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 383.81, ALogP 5.03, HBA 2, HBD 2, PSA 66.4, QED 0.65
Compound (SMILES): Cc1cc(OCc2cccc(F)c2)ccc1CN1CC[C@H]1C(N)=O
InChIKey: ZUHRTSPIEALDDN-SFHVURJKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in Sf9 cells using p-tyramine as substrate preincubated for 15 mins followed by substrate addition for 60 mins by Luminex assay
Measurement: IC50 = 8651 nM (pChEMBL 5.059999942779541)
Descriptors: MW 328.39, ALogP 2.77, HBA 3, HBD 1, PSA 55.56, QED 0.89
Compound (SMILES): CCOc1nc(Nc2ccc(C(=O)NCC(C)(C)O)cc2OC)nc2[nH]ccc12
InChIKey: PBUIMZPVMYITCU-UHFFFAOYSA-N
Target: Leucine-rich repeat serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5S007
Assay: Inhibition of recombinant His6-Tev-LRRK2 (1326 to 2527 residues) (unknown origin) using LRRKtide as substrate preincubated for 30 mins followed by substrate addition and measured after 2 hrs in presence of ATP by TR-FRET assay
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 399.45, ALogP 2.61, HBA 7, HBD 4, PSA 121.39, QED 0.46
Compound (SMILES): N#Cc1ccc(Nc2cc(NCc3cccnc3)nc(-c3ccccc3)n2)cc1
InChIKey: RRKKLAAOYSPQEP-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of ABCG2 (unknown origin) expressed in MDCK-II cells assessed as reduction in pheophorbide A efflux measured after 2 hrs by flow cytometry
Measurement: IC50 = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 378.44, ALogP 4.77, HBA 6, HBD 2, PSA 86.52, QED 0.5
Compound (SMILES): COc1cc(C=C2C(=O)OC(c3ccccc3)OC2=O)cc(Cc2ccccc2)c1O
InChIKey: MZJOFGSWBDXXMV-ZHZULCJRSA-N
Target: NAD-dependent protein deacetylase sirtuin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96EB6
Assay: Inhibition of N-terminal hexa-His-tagged human SIRT1 (156 to 664 residues) expressed in Escherichia coli BL21 (DE3) assessed as deacetylation of Abz-labeled acetyl peptide using Abz-GVLKacAYNO2GY-NH2 peptide as substrate incubated for 30 mins in presence of NAD+ by fluorescence microplate reader assay
Measurement: IC50 = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 416.43, ALogP 4.17, HBA 6, HBD 1, PSA 82.06, QED 0.38
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@@H](C(=O)Nc2cc(S(N)(=O)=O)ccc2C)C(C)(C)C)cc1OC.O=C(O)C(F)(F)F
InChIKey: ADMPTJIKXHLVTM-BOXHHOBZSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 519.62, ALogP 1.9, HBA 7, HBD 5, PSA 172.7, QED 0.26
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)C2CN(C(=O)C3CC3)Cc3cc(Cl)ccc32)CC1
InChIKey: RLJGVIHFYZJDOY-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Displacement of [3H]AVP from human V1a receptor expressed in 1132N1 cells assessed as dissociation constant by radioligand binding assay
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 437.97, ALogP 3.83, HBA 3, HBD 0, PSA 43.86, QED 0.73
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)OCCCCOP(=O)(O)OC[C@H](N)C(=O)O
InChIKey: IFPSMPWJVBKVTN-AXKWSIDASA-N
Target: Probable G-protein coupled receptor 34 (SINGLE PROTEIN), Mus musculus
UniProt: Q9R1K6
Assay: Agonist activity at mouse GPR34 expressed in HEK293 cells co-transfected with AP-TGFalpha/Galphaq/i1 assessed as induction of ectodomain shedding of membrane bound AP-TGFalpha after 1 hr by p-NPP substrate based microplate reader analysis
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 521.63, ALogP 5.89, HBA 7, HBD 3, PSA 145.38, QED 0.06
Compound (SMILES): COc1cc(N2C(=O)CSC2c2ccc3cccc(O)c3n2)cc(OC)c1OC
InChIKey: BRPXTEUGCODSGQ-UHFFFAOYSA-N
Target: Methionine aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53582
Assay: Inhibition of human MetAP1 expressed in Escherichia coli BL21 (DE3) using L-methionine-4-methyl-coumary1-7-amide as substrate preincubated for 30 mins followed by substrate addition and measured at 1 min interval for 30 mins by spectrofluorometric method
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 412.47, ALogP 3.74, HBA 7, HBD 1, PSA 81.12, QED 0.68
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1cc(NS(=O)(=O)c1ccc(-c3ccccc3)cc1)c(O)c2O
InChIKey: NHDFHLHWCLSKLH-UHFFFAOYSA-N
Target: Phosphoglycerate mutase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18669
Assay: Inhibition of human recombinant PGAM1 by measuring decrease in OD by enzyme based assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 471.49, ALogP 4.34, HBA 6, HBD 3, PSA 120.77, QED 0.34
Compound (SMILES): CCSC(Cn1nnc2cc(C#Cc3ccc(CN4CCOCC4)cc3)ccc21)N(O)C=O
InChIKey: OFHGBRVYJBJAAC-UHFFFAOYSA-N
Target: UDP-3-O-acyl-N-acetylglucosamine deacetylase (SINGLE PROTEIN), Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)
UniProt: P47205
Assay: Displacement of fluorescent ligand from Pseudomonas aeruginosa LpxC measured after 30 mins by fluorescence anisotrophy assay
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 465.58, ALogP 2.59, HBA 8, HBD 1, PSA 83.72, QED 0.18
Compound (SMILES): CCS(=O)(=O)c1ccc(Oc2cc(-c3c(C)noc3C)ccc2F)c(-c2cn(C)c(=O)c3cncn23)c1
InChIKey: UKXSNQWMUQHPRE-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of BRD4 (unknown origin) preincubated for 15 mins followed by substrate addition and measured after 1 hr by AlphaScreen assay relative to control
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 522.56, ALogP 4.7, HBA 9, HBD 0, PSA 108.7, QED 0.32
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc(-c3ccnc(Nc4ccc(OC(F)(F)F)cc4)c3)no2)cc1)c1ccc(F)cc1
InChIKey: HMOOYVXETAKQTI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3beta (unknown origin) measured after 40 mins by ADP-Glo assay
Measurement: IC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 571.51, ALogP 6.38, HBA 8, HBD 2, PSA 119.24, QED 0.21
Compound (SMILES): CN[C@H](CNc1cc(F)c(S(=O)(=O)Nc2ncns2)cc1Cl)Cc1ccccc1
InChIKey: AEZCDRTWBLVUDP-ZDUSSCGKSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of human Nav1.7 alpha expressed in HEK293 cells incubated for 5 mins with 6 consecutive train pulses to -10 mV at 0.1 Hz and holding potential of -65 mV by Qube-automated patch clamp assay
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 455.97, ALogP 3.37, HBA 7, HBD 3, PSA 96.01, QED 0.46
Compound (SMILES): CC(C)c1cc(Oc2c(Cl)cc(N(C)Cc3noc(=O)[nH]3)cc2Cl)nn(C)c1=O
InChIKey: DRXYEOQENPSBGI-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Time-Resolved Fluorescence Resonance Energy Transfer (TR-FRET) Assay for Thyroid Hormone Receptor Agonist Screening: LanthaScreen TR-FRET Thyroid Receptor alpha Coactivator Assay kit (ThermoFisher) and LanthaScreen TR-FRET Thyroid Receptor beta Coactivator Assay kit (ThermoFisher) were used for agonist compound screening. Compounds in DMSO were diluted using ECHO Liquid Handler (Labcyte Inc.) into 384 plates in 10-point 3-fold series in duplicate (5 micro M final top concentration). Buffer C (ThermoFisher) was added to each well before the 4× mixture of fluorescein-SCR2-2 coactivator (200 nM final concentration), Terbium-labeled anti-GST antibody (2 nM final concentration), and TR alpha-LBD (0.4 nM final concentration) or TR beta-LBD (1.0 nM final concentration) was added. After 2 hour incubation at room temperature in dark, the TR-FRET signal was measured on an EnVision plate reader (PerkinElmer) with excitation at 340 nm and dual emission readout at 495 and 520 nm with the delay time of 100 micro second and the integration time of 200 micro second. The ratio of emission signal at 520 and at 495 was used to calculate EC50 using GraphPad Prism (GraphPad Software). In every batch of compound screening, T3 (L-3,3′,5-Triiodothyronine sodium salt, >95%) (Calbiochem) was used as reference compound. The EC50 of T3 measured were within 3-fold of the reference value provided by the assay kit manufacturer (ThermoFisher Scientific). The Z′ factors measured in every batch of screening using T3 as high percent effect (HPE) control and 0.5% DMSO as zero percent effect (ZPE) control were in the range of 0.5 to 0.8. Compounds' THR-beta selectivity values are derived from T3-selectivity normalized data.
Measurement: EC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.29, ALogP 3.32, HBA 8, HBD 1, PSA 106.25, QED 0.63
Compound (SMILES): Cc1c(COc2cc(OCc3cccc(C#N)c3)c(CN3CCCCC3C(=O)NCCO)cc2Cl)cccc1-c1ccc2c(c1)OCCO2
InChIKey: UHOOFIPMRQTGHD-UHFFFAOYSA-N
Target: Programmed cell death protein 1/Programmed cell death 1 ligand 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZQ7
Assay: Inhibition of PD-1/PDL1 (unknown origin) measured after 2 hrs by HTRF assay
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 682.22, ALogP 6.58, HBA 8, HBD 2, PSA 113.28, QED 0.17
Compound (SMILES): COC(=O)Nc1ccc(-c2cnn(C[C@](C)(O)C(=O)Nc3ccc(C#N)c(C(F)(F)F)c3)c2)cc1
InChIKey: YXEJFDURWZZNCJ-QFIPXVFZSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at recombinant human AR expressed in HEK293 cells assessed as inhibition of R1881-induced transcriptional activity measured after 24 hrs by dual luciferase reporter gene assay
Measurement: IC50 = 827 nM (pChEMBL 6.079999923706055)
Descriptors: MW 487.44, ALogP 4.01, HBA 7, HBD 3, PSA 129.27, QED 0.48
Compound (SMILES): CCOc1ccc(-c2cccc(C)c2)cc1
InChIKey: JTLSCQQQMISMLM-UHFFFAOYSA-N
Target: Patatin-like phospholipase domain-containing protein 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q8BJ56
Assay: Inhibition of murine ATGL expressed in COS-7 cells
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 212.29, ALogP 4.06, HBA 1, HBD 0, PSA 9.23, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Br)cc1)NCCCn1c(=O)c2cc(F)ccc2n2c(=S)[nH]nc12
InChIKey: CWGRKPQEWRYLLL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PLK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P53350
Assay: Inhibition of biotin-Ahx-CETFDPPLHSpTAI-NH2 binding to recombinant human full-length HA-EGFP-tagged Plk1 PBD expressed in HEK293A cells preincubated for 30 mins followed by biotin-Ahx-CETFDPPLHSpTAI-NH2 addition and measured after 1 hr by 3,3',5,5'-tetramethylbenzidine substrate based ELISA
Measurement: IC50 = 1590 nM (pChEMBL 5.800000190734863)
Descriptors: MW 490.36, ALogP 3.36, HBA 6, HBD 2, PSA 84.19, QED 0.32
Compound (SMILES): COc1ccc(CC(=O)NC(=N)N[C@H](CC2CCCCC2)C(=O)Nc2cc(S(=O)(=O)N(C(C)C)C(C)C)ccc2C)cc1OC.O=C(O)C(F)(F)F
InChIKey: CEVSOCLWOOMPQA-LNLSOMNWSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of human liver Cathepsin D preincubated for 10 mins followed by substrate addition and further incubated for 2 hrs in dark by fluorimetric analysis
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 643.85, ALogP 4.98, HBA 7, HBD 4, PSA 149.92, QED 0.18
Compound (SMILES): CN1CCC(c2nnc(-c3cnc(Nc4ccc5c(c4)C(C)(C)OC5=O)nc3N[C@H](CO)c3ccccc3)o2)CC1
InChIKey: HZYIMGKDYXEJDM-XMMPIXPASA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92918
Assay: Inhibition of recombinant human N-terminal GST-tagged HPK1 (1 to 346 residues) expressed in baculovirus infected Sf9 cells using NH2-fluorescein-RFARKGSLRQKNV-COOH as substrate incubated for 3 hrs in presence of ATP by by capillary electrophoresis method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 555.64, ALogP 4.63, HBA 11, HBD 3, PSA 138.53, QED 0.26
Compound (SMILES): CC(C)N1CCC(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(N)cc3)cc2)CC1.Cl
InChIKey: XTTODODVNOVCQG-FJISBNMDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 2992 nM (pChEMBL 5.519999980926514)
Descriptors: MW 454.66, ALogP 6.59, HBA 3, HBD 2, PSA 49.49, QED 0.3
Compound (SMILES): Cc1ccc(CCCc2cc(=O)c3c(O)cccc3o2)cc1
InChIKey: GTOWNCYJAZBDEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at 5HT2B receptor (unknown origin) by radioligand binding assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 294.35, ALogP 3.98, HBA 3, HBD 1, PSA 50.44, QED 0.79
Compound (SMILES): CCCNC(=O)N1CCc2cc(Nc3ncc(C)c(-c4cnn(C(C)C)c4)n3)ccc2C1
InChIKey: XCYZAUMMGRVGMX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 V617F mutant in human SET-2 cells assessed as reduction in cell viability incubated for 72 hrs by MTT assay
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 433.56, ALogP 4.45, HBA 6, HBD 2, PSA 87.97, QED 0.6
Compound (SMILES): O=C(NCCNc1nccc(-c2c(-c3cccc(F)c3)nc3sccn23)n1)c1ccccc1
InChIKey: WKJXMYQEHKAEQS-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of human CRAF using MEK1 as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 458.52, ALogP 4.5, HBA 7, HBD 2, PSA 84.21, QED 0.35
Compound (SMILES): Brc1ccc(C(Cn2ccnc2)OCc2nc3ccccc3s2)cc1
InChIKey: KEYWUAMILBORIV-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BuChE using butyrylthiocholine iodide as substrate preincubated for 5 mins followed by substrate addition and measured after 2 mins by Ellman's method
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 414.33, ALogP 5.21, HBA 5, HBD 0, PSA 39.94, QED 0.43
Compound (SMILES): COc1cccc(C2=NN(C(=O)Cn3c(=O)oc4ccc(C)cc43)C(c3ccccc3Cl)C2)c1
InChIKey: DMOGEQAQMIYFNH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cells using p-tyramine as substrate incubated for 30 mins by Amplex red reagent based fluorescence analysis
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 475.93, ALogP 4.94, HBA 6, HBD 0, PSA 77.04, QED 0.41
Compound (SMILES): CN1CCN(Cc2ccc(-c3cnc4[nH]cc(-c5cnc6[nH]ncc6c5)c4c3)cc2)CC1
InChIKey: PCISNFWXACKDOO-UHFFFAOYSA-N
Target: TRAF2 and NCK-interacting protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKE5
Assay: Inhibition of TNIK (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 423.52, ALogP 3.92, HBA 5, HBD 2, PSA 76.73, QED 0.46
Compound (SMILES): Cc1n[nH]c2ccc(-c3cncc(N[C@H]4CCNC[C@@H]4F)n3)cc12
InChIKey: OYMKSVPRXKBOHO-ZFWWWQNUSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 326.38, ALogP 2.44, HBA 5, HBD 3, PSA 78.52, QED 0.69
Compound (SMILES): C[C@H](NC(=O)c1cc(C(F)(F)F)nn1C)c1nc(-c2ccnc(C(F)(F)F)c2)no1
InChIKey: SFSLHKNGLMRBTO-ZETCQYMHSA-N
Target: Potassium channel subfamily T member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q5JUK3
Assay: Inhibition of recombinant wild type human KNa1.1 expressed in human HEK-TREX cells at -80 mV holding potential by automated patch clamp assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 434.3, ALogP 3.39, HBA 7, HBD 1, PSA 98.73, QED 0.63
Compound (SMILES): Cc1cc(N2CCC3(CCN(Cc4ccc5sc(C)nc5c4)C3)C2)n2ncnc2n1
InChIKey: RAIQDPRWZXFCFC-UHFFFAOYSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of OGA in HEK293 cells induced with human Tau P30IL mutant assessed as increase in O-GlcNAcylated protein levels measured after 6 hrs by Hoechst 33342 dye based fluorescence analysis
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 419.56, ALogP 3.45, HBA 8, HBD 0, PSA 62.45, QED 0.51
Compound (SMILES): Cc1cc2c(cc1C(F)(C(F)(F)F)C(F)(F)F)CC[C@H]1N(C(=O)[C@H]3CC[C@H](C(=O)O)CC3)CC[C@@]21S(=O)(=O)c1ccc(F)cc1
InChIKey: ZFVKCNIIMDQMAG-BKNJMBQISA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inverse agonist activity at Gal4-fused RORgammat (unknown origin)
Measurement: EC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 667.62, ALogP 6.53, HBA 4, HBD 1, PSA 91.75, QED 0.29
Compound (SMILES): Cc1ccc([C@H](C)NC(=O)Cn2nc3cccc(Br)n3c2=O)cc1
InChIKey: NNKJBTZNJTVZRB-LBPRGKRZSA-N
Target: Probable G-protein coupled receptor 139 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6DWJ6
Assay: Agonist activity at human GPR139 expressed in CHO-K1 cells assessed as increase in calcium flux by calcium 5 dye based FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 389.25, ALogP 2.44, HBA 5, HBD 1, PSA 68.4, QED 0.7
Compound (SMILES): Cc1ccc(/N=N/c2ccc(N)c3cccc(O)c23)cc1S(N)(=O)=O
InChIKey: PXBCJVBRNKIHMP-QZQOTICOSA-N
Target: Lactoylglutathione lyase (SINGLE PROTEIN), Homo sapiens
UniProt: Q04760
Assay: Inhibition of recombinant human N-terminal Met and 6-His-tagged Glyoxalase-1 (Ala2 to Met184 residues) using glutathione and methylglyoxal as substrates preincubated for 15 mins followed by enzyme addition by double beam UV-vis spectrophotometric method
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.41, ALogP 3.5, HBA 6, HBD 3, PSA 131.13, QED 0.49
Compound (SMILES): O=C(O)CNc1nc(N2CCCCC2)sc1C(=O)Nc1ccc2ccccc2c1
InChIKey: PFZKCJASXXBTAC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13526
Assay: Inhibition of N-terminal His tagged human Pin1 expressed in Escherichia coli BL21 (DE3) using Suc-Ala-Glu-Pro-Phe-4-nitroanilide as substrate preincubated with enzyme for 10 mins followed by substrate addition by UV-Vis spectrophotometer analysis
Measurement: IC50 = 10790 nM (pChEMBL 4.96999979019165)
Descriptors: MW 410.5, ALogP 4.04, HBA 6, HBD 3, PSA 94.56, QED 0.57
Compound (SMILES): Cc1c(N2CC(F)(F)C2)nc2ccc(Br)cc2c1C(=O)NCC(CCC(=O)O)c1ccccc1Cl
InChIKey: JNIAUCQZXXOWLB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 in human liver microsomes using midazolam as substrate incubated for 10 mins in presence of NADPH generating system by LC-MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 566.83, ALogP 5.79, HBA 4, HBD 2, PSA 82.53, QED 0.36
Compound (SMILES): Cc1ccc(S(=O)(=O)NCc2[nH]nnc2CNC23CC4CC(CC(C4)C2)C3)cc1
InChIKey: FICYXSNPMWTBRY-UHFFFAOYSA-N
Target: Beta-lactamase VIM-2 (SINGLE PROTEIN), Pseudomonas aeruginosa
UniProt: Q9K2N0
Assay: Inhibition of beta lactamase VIM-2 in Pseudomonas aeruginosa 3015473 in presence of nitrocefin as reporter substrate measured after 5 mins by microplate spectrophotometry analysis
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 415.56, ALogP 2.65, HBA 5, HBD 3, PSA 99.77, QED 0.65
Compound (SMILES): OC[C@H]1O[C@@H](c2cc(Cc3ccc4c(c3)OCCO4)c(Cl)cc2O)[C@H](O)[C@@H](O)C1(F)F
InChIKey: XXKKJTPZDCJSJW-FUMNGEBKSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of human SGLT1 expressed in CHO cells assessed as reduction in [14C]-methyl-alpha -D-glucopyranoside accumulation
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 458.84, ALogP 2.2, HBA 7, HBD 4, PSA 108.61, QED 0.56
Compound (SMILES): COc1ccc(CNc2nc(N3Cc4ccccc4C[C@@H]3CO)ncc2C(=O)NCc2ccccn2)cc1Cl
InChIKey: WDBFSZFOLCDJAC-HSZRJFAPSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 545.04, ALogP 4, HBA 8, HBD 3, PSA 112.5, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)NC(=O)c2cc3c(Nc4cccc(OC)c4)c(C)cc([N+](=O)[O-])c3[nH]2)cc1
InChIKey: HXGKBLDVRRGSFC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of human liver FBPase expressed in Escherichia coli BL21(DE3) using FBP as substrate in presence of PGI and G6PDH by spectrophotometric method
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 510.53, ALogP 4.26, HBA 8, HBD 3, PSA 152.66, QED 0.23
Compound (SMILES): O=C(c1ccc(OCCCN2CCCC2)cc1)N1c2ccccc2CCc2ccccc21
InChIKey: XYMFBHODYQGKBI-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: Inhibition of human N type calcium channel Cav2.2 endogenously expressed in SH-SY5Y cells assessed as calcium influx by FRIPR assay
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 426.56, ALogP 5.63, HBA 3, HBD 0, PSA 32.78, QED 0.48
Compound (SMILES): O=C(NO)c1ccc(CCCN2CCC(CN[C@H]3C[C@@H]3c3ccc(OCc4ccc(F)cc4)cc3)CC2)cc1
InChIKey: KWBPNWHUYTYXFB-JSOSNVBQSA-N
Target: Lysine-specific histone demethylase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: O60341
Assay: Inhibition of LSD1 (unknown origin)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 531.67, ALogP 5.31, HBA 5, HBD 3, PSA 73.83, QED 0.22
Compound (SMILES): Cl.NC(COC(=O)SCc1ccccc1)C(=O)O
InChIKey: RVGYBHHEZZQULB-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of recombinant human IDO1 measured after 60 mins by microplate reader assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 255.29, ALogP 1.47, HBA 5, HBD 2, PSA 89.62, QED 0.77
Compound (SMILES): CC(C)N1CC=C(c2ccc(/C(=C(/CCCO)c3ccccc3)c3ccc(O)cc3)cc2)CC1.Cl
InChIKey: HTBFUVXJBZTWPQ-FJISBNMDSA-N
Target: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Binding affinity to ERRgamma (unknown origin) by TR-FRET assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 453.63, ALogP 6.62, HBA 3, HBD 2, PSA 43.7, QED 0.38
Compound (SMILES): COc1ccc2c(c1)NC(=O)Nc1cnc(Nc3ccc(N4CCN(C)CC4)cc3OC)nc1-2
InChIKey: UDRCYHGETQCXHK-UHFFFAOYSA-N
Target: Activated CDC42 kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07912
Assay: Inhibition of tracer 236 binding to recombinant human GST-tagged TNK2 (110 to 476 residues) expressed in baculovirus expression system incubated for 60 mins by by Lanthascreen assay
Measurement: IC50 = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 461.53, ALogP 3.61, HBA 8, HBD 3, PSA 103.88, QED 0.53
Compound (SMILES): Cn1cc(C(=O)O)c2ccc(N3CCC(F)(COCc4c(-c5c(F)cccc5Cl)noc4C4CC4)CC3)cc21
InChIKey: FQKDNIFOPRMZEH-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Agonist activity at GST-tagged human FXR LBD assessed as induction of biotinylated coactivator SRC-1 peptide recruitment measured after 2 hrs by streptavidin-conjugated AlphaScreen assay
Measurement: EC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 556.01, ALogP 6.73, HBA 6, HBD 1, PSA 80.73, QED 0.26
Compound (SMILES): Cc1[nH]nc2c1C1(C(=O)N(C)c3ccccc31)C(C#N)=C(N)N2
InChIKey: SXBTVPWCAHUKMZ-UHFFFAOYSA-N
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of recombinant rat ecto-5' nucleotidase expressed in COS7 cell membranes assessed as inorganic phosphate release using AMP as substrate uM preincubated for 10 mins followed by substrate addition and measured after 20 mins by malachite green dye based spectrophotometry
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 306.33, ALogP 1.1, HBA 5, HBD 3, PSA 110.83, QED 0.67
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1Cl)N(O)CCCN1C(=O)C=CC1=O
InChIKey: DWCGMXOBKNVKQD-HWKANZROSA-N
Target: Botulinum neurotoxin type A (SINGLE PROTEIN), Clostridium botulinum
UniProt: P0DPI0
Assay: Inhibition of Clostridium botulinum BoNT/A light chain assessed as inhibition constant at 10 nM using SNAPtide flp6 as substrate measured after 30 mins by FRET assay
Measurement: Ki = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 369.2, ALogP 2.54, HBA 4, HBD 1, PSA 77.92, QED 0.36
Compound (SMILES): CCN(C)C(=O)[C@H]1CN(C2CCCCC2)CC[C@@H]1NC(=O)c1cc(-c2ccc(F)cc2F)on1
InChIKey: MEUZZAWNHHXAPG-FPOVZHCZSA-N
Target: Atypical chemokine receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P25106
Assay: Antagonist activity at CXCR7 (unknown origin) expressed in human U2OS cells co-expressing beta-arrestin assessed as reduction in CXCL12-alpha induced response pre-incubated for 15 mins before CXCL12-alpha addition and measured after 24 hrs
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 474.55, ALogP 3.85, HBA 5, HBD 1, PSA 78.68, QED 0.69
Compound (SMILES): Cn1cc(-c2cc3c(C(=O)Nc4ccc(CN5CCCC5)cc4)n[nH]c3cc2F)cn1
InChIKey: WPENABQDALBNCS-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Homo sapiens
UniProt: Q13627
Assay: Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as substrate incubated for 1 hr in presence of ATP by FRET assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 418.48, ALogP 3.95, HBA 5, HBD 2, PSA 78.84, QED 0.51
Compound (SMILES): Cc1ncsc1-c1ccc([C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCCCCCN(C)CCCONC(=O)c2ccc(F)c(F)c2Nc2ccc(I)cc2F)C(C)(C)C)cc1
InChIKey: DXMOVGRUXPNRRX-IJSQUPEFSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Binding affinity to MEK1 (unknown origin) incubated for 1 hr by qPCR based KINOMEscan assay
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 1090.1
Compound (SMILES): O=C1/C(=N\N=c2\[nH]c(-c3ccccc3)cs2)c2cc(Cl)ccc2N1Cc1ccccc1
InChIKey: NZKHKJICZVMNNF-QYQHSDTDSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 (unknown origin) by Kinase-Glo max reagent-based assay
Measurement: IC50 = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 444.95, ALogP 5.25, HBA 4, HBD 1, PSA 60.82, QED 0.43
Compound (SMILES): CC1(CO)COC1
InChIKey: NLQMSBJFLQPLIJ-UHFFFAOYSA-N
Target: Epoxide hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07099
Assay: Inhibition of human mEH using CMNGC as substrate preincubated for 5 mins followed by substrate addition and measured at 30 secs interval for 10 mins by fluorescence assay
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 102.13, ALogP 0.02, HBA 2, HBD 1, PSA 29.46, QED 0.51
Compound (SMILES): CC(C)c1cc(C(=O)N2Cc3ccc(NC(=O)CCCCC(=O)NO)cc3C2)c(O)cc1O
InChIKey: XQJICAHHMDZSIJ-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibition of HSP90a (unknown origin)
Measurement: IC50 = 108.7 nM (pChEMBL 6.960000038146973)
Descriptors: MW 455.51, ALogP 3.38, HBA 6, HBD 5, PSA 139.2, QED 0.23
Compound (SMILES): O=C(Nc1cnc(-n2nccn2)c(Cl)c1)Nc1cnc2ccc(F)cc2c1C1CC1
InChIKey: DXHVKCWSUPLNAW-UHFFFAOYSA-N
Target: Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UDY8
Assay: Inhibition of MALT1 (unknown origin) by Glosensor reporter gene assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 423.84, ALogP 4.52, HBA 6, HBD 2, PSA 97.62, QED 0.5
Compound (SMILES): C[C@H]1C[C@@H](c2ccncc2NC(=O)c2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](O)[C@]1(C)O
InChIKey: WJRJPWULDYZVOK-CPBVFMMISA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1 (unknown origin) using Bad peptide NH2-AGAGRSRHSSYPAGT-OH as substrate measured after 10 mins in presence of ATP by luciferase-luciferin based Kinase-Glo luminescence assay
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 471.48, ALogP 4.44, HBA 5, HBD 3, PSA 95.34, QED 0.52