lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1onc(-c2ccc([N+](=O)[O-])cc2)c1-c1ccc(F)cc1
InChIKey: GBIKJGZDULQWSH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of human COX2 using arachidonic acid as substrate by colorimetric assay
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 298.27, ALogP 4.36, HBA 4, HBD 0, PSA 69.17, QED 0.53
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(CC(=O)O)c(OCC)c2)o1)[C@@H](CC)N(O)C=O
InChIKey: DEOXMRIOTCQUHQ-NHCUHLMSSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.61, ALogP 3.6, HBA 7, HBD 4, PSA 158.41, QED 0.08
Compound (SMILES): C[C@H]1NC(=O)c2cc(-c3cccc4c(=O)n(CC5(N)CC5)c(NC5(C)CC5)nc34)[nH]c21
InChIKey: MDSSZYNUYNBVFZ-GFCCVEGCSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of full length recombinant PIM2 (unknown origin) assessed as reduction in BAD phosphorylation at Ser112 residues preincubated for 30 mins followed by biotinylated BAD addition and measured after 1 hr by HTRF assay
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 418.5, ALogP 2.65, HBA 6, HBD 4, PSA 117.83, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3ccccc3o2)cc1)c1cccc(Cl)c1
InChIKey: RVJDQKSGYITEPX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 384.84, ALogP 4.95, HBA 4, HBD 1, PSA 72.2, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(C(N)=O)c3[nH]c4cc(C(C)(C)O)ccc4c23)cccc1-n1cnc2ccc(F)cc2c1=O
InChIKey: UEMPSEHEUCQBRJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in human RamosB cells assessed as suppression of BCR/anti-IgM stimulated calcium flux pre-incubated for 1 hr followed by BCR/anti-IgM stimulation
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 520.56, ALogP 5.46, HBA 5, HBD 3, PSA 114, QED 0.29
Compound (SMILES): CN(C)C(=O)Cn1ccc2ncc(-c3ccnc(C(F)(F)F)c3)cc21
InChIKey: JQVFAYKTLPONJV-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Negative allosteric modulation of recombinant human GluN1a/GluN2B expressed in CHO-T-REx cells assessed as inhibition of glutamate/glycine-induced response preincubated for 5 mins followed by glutamate/glycine addition and measured after 5 mins by calcium 5 dye based FLIPR TETRA analysis
Measurement: IC50 = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 348.33, ALogP 3.21, HBA 4, HBD 0, PSA 51.02, QED 0.73
Compound (SMILES): Cc1ccc(-c2cn(Cc3ccc(F)cc3F)nn2)cc1C(=O)NCCN1CCOCC1
InChIKey: RTAAVHZJONZWOE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE preincubated for 6 mins followed by addition of acetylthiocholine iodide by Ellman's method
Measurement: IC50 = 24430 nM (pChEMBL 4.610000133514404)
Descriptors: MW 441.48, ALogP 2.64, HBA 6, HBD 1, PSA 72.28, QED 0.61
Compound (SMILES): COc1ccc(CNc2ccc3ncc(-c4cnn(C)c4)nc3c2)c(OC)c1
InChIKey: RDTRERNJNDGFIP-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 (805 to 1171 residues) by ELISA
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 375.43, ALogP 3.66, HBA 7, HBD 1, PSA 74.09, QED 0.55
Compound (SMILES): Cc1c(C(=O)N2CCN(CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: RPUFFVGCZNBYEU-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 423.4, ALogP 1.23, HBA 7, HBD 1, PSA 91.53, QED 0.68
Compound (SMILES): NC1=N[C@@H]2[C@@H](O)[C@H](O)[C@@H](C(F)F)O[C@@H]2S1
InChIKey: NSRPCECGVYAJLW-LVBGKUAWSA-N
Target: Protein O-GlcNAcase (SINGLE PROTEIN), Homo sapiens
UniProt: O60502
Assay: Inhibition of recombinant human OGA
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 240.23, ALogP -0.87, HBA 6, HBD 3, PSA 88.07, QED 0.55
Compound (SMILES): C=CC(=O)N1CC(Oc2c(N)ncnc2-c2cc(F)cc(NC(=O)c3ccc(C(C)(C)O)cc3F)c2C)C1
InChIKey: LTGWTXPFFDPZEI-UHFFFAOYSA-N
Target: Tyrosine-protein kinase BTK (SINGLE PROTEIN), Homo sapiens
UniProt: Q06187
Assay: Inhibition of BTK in vitamin D3 differentiated human THP1 cells assessed as inhibition of FCgammaR-induced IL8 production measured after 24 hrs by HTRF assay
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 523.54, ALogP 3.57, HBA 7, HBD 3, PSA 130.67, QED 0.4
Compound (SMILES): N#Cc1c(Br)cccc1NC(=O)CCN1CCc2ccccc2C1
InChIKey: RFPVZTZIBYRPGW-UHFFFAOYSA-N
Target: PRMT5/MEP50 complex (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9BQA1
Assay: Inhibition of recombinant human N-terminal FLAG-tagged PRMT5 (2 to end residues) /human N-terminal His-tagged MEP50 (2 to end residues) expressed in HEK293F cells pretreated for 15 mins followed by substrate and [3H]-SAM addition measured after 60 mins by scintillation proximity assay
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 384.28, ALogP 3.71, HBA 3, HBD 1, PSA 56.13, QED 0.87
Compound (SMILES): C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@@H](C(=O)O)[C@@H]2[C@@]1(C)C(=O)c1cccnc1
InChIKey: JKWYVZTUHUVPMF-NRRWAFDESA-N
Target: Transient receptor potential cation channel subfamily V member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBA0
Assay: Antagonist activity at human TRPV4 channel expressed in HEK293 cells assessed as inhibition of GSK1016790A-induced calcium flux by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 45900 nM (pChEMBL 4.340000152587891)
Descriptors: MW 381.52, ALogP 5.18, HBA 3, HBD 1, PSA 67.26, QED 0.58
Compound (SMILES): O=C(O)C[C@H](Nc1ccc(OCCc2ccc3c(n2)NCCC3)nn1)c1cccc(Cl)c1
InChIKey: YSHCUQUSNSOANU-IBGZPJMESA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of recombinant human integrin alphaV (31 to 992 residues) beta3 (27 to 718 residues) expressed in CHO cells preincubated for 15 mins followed by Cy3B-RGD probe addition and measured after 2 hrs by fluorescence polarization assay
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 453.93, ALogP 4.13, HBA 7, HBD 3, PSA 109.26, QED 0.44
Compound (SMILES): COc1cc(/C=C/C(=O)OCCCCCCCN(C)C[C@@H](C)COC(=O)c2c3ccccc3cc3ccccc23)cc(OC)c1OC
InChIKey: QWLCSEHZZUQZAV-ZVBLBKCWSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of BCRP (unknown origin) expressed in MDCK cells assessed as increase in Hoechst 33342 accumulation incubated for 30 mins by Hoechst 33342 dye based fluorescence assay
Measurement: EC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 641.81, ALogP 7.95, HBA 8, HBD 0, PSA 83.53, QED 0.05
Compound (SMILES): Cc1cc(=O)[nH]c(-n2ncc(C(=O)N3C4CCC3CC4)c2C)n1
InChIKey: HVFQOVJVBKWARF-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 313.36, ALogP 1.34, HBA 5, HBD 1, PSA 83.88, QED 0.91
Compound (SMILES): Cc1ccc2c(c1)CC(C(=O)Nc1ccc(-c3ccncc3)cc1OCCN(C)C)CO2
InChIKey: AGRVRDSFRWARJF-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK2 (unknown origin) using STK2 as substrate measured after 4 hrs by HTRF assay
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 431.54, ALogP 4.19, HBA 5, HBD 1, PSA 63.69, QED 0.61
Compound (SMILES): O=C(O)c1ccc(COc2ccccc2OC(F)(F)F)cc1
InChIKey: ZCLYYICDKURZIK-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at human Gal4-DBD fused RXRbeta LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 312.24, ALogP 3.86, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)c(SC2CCCCC2)cc1Cl
InChIKey: QBFWPSYDISFIKC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 434.97, ALogP 3.01, HBA 5, HBD 3, PSA 126.56, QED 0.54
Compound (SMILES): Cc1cc2ncnn2cc1Nc1ncc2c(n1)n([C@H]1CC[C@@](C)(O)CC1)c(=O)n2C
InChIKey: FAPBUMXELNHUHE-NXHRWCDGSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Inhibition of DNA-PK in human A549 cells assessed as reduction in irradiation-induced autophosphorylation at S2056 residue preincubated for 1 hr followed by 8 Gy irradiation and measured after 1 hr by ELISA
Measurement: IC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 408.47, ALogP 2.09, HBA 10, HBD 2, PSA 115.16, QED 0.53
Compound (SMILES): Cc1c(C(=O)N2CCN(S(=O)(=O)CCC(F)(F)F)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: ZPULOMFPBHUQMS-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human PBMC cells assessed as reduction in BH4 production incubated for 12 to 48 hrs by LCMS analysis
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 487.46, ALogP 0.56, HBA 8, HBD 1, PSA 125.67, QED 0.56
Compound (SMILES): Nc1c(C(=O)N[C@@H]2CCc3cc(OCc4ccccc4)ccc32)[nH]c(=O)[nH]c1=O
InChIKey: LZSVSZJDLSTBAJ-MRXNPFEDSA-N
Target: Endothelial lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5X9
Assay: Inhibition of endothelial lipase (unknown origin) using D31-POPC-HDL as substrate after 2 hrs in presence of human serum by LC/MS analysis
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 392.42, ALogP 1.64, HBA 5, HBD 4, PSA 130.07, QED 0.52
Compound (SMILES): Nc1ncc(-c2ccc(S(=O)(=O)NC3CC3)cc2)nc1-c1ccc2c(c1)C1(CC1)NC2=O
InChIKey: MJRYPSNMSXBPGZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13043
Assay: Inhibition of MST1 (unknown origin) pre-incubated for 10 mins before addition of 50 uM ATP and Z'-Lyte S/T Pep7 and further incubated for 1 hr
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 447.52, ALogP 2.57, HBA 6, HBD 3, PSA 127.07, QED 0.55
Compound (SMILES): COc1ccc(F)c([C@H]2CC[C@H](COc3cccc([C@H](C4CC4)[C@@H](C)C(=O)O)c3)CC2)c1
InChIKey: HIZJLJKRIIOELO-RHSUCHPKSA-N
Target: Free fatty acid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8K3T4
Assay: Agonist activity at rat GPR40 expressed in HEK293 cells assessed as induction of intracellular calcium mobilization by Fluo-8 dye based FLIPR assay
Measurement: EC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 440.56, ALogP 6.4, HBA 3, HBD 1, PSA 55.76, QED 0.49
Compound (SMILES): COc1cc(NCc2cc3cc(C(F)(F)F)ccc3[nH]c2=O)ccc1C#N
InChIKey: FJTQXYUFLWOBDV-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.33, ALogP 4.04, HBA 4, HBD 2, PSA 77.91, QED 0.72
Compound (SMILES): COc1cc(NCc2cc3ccccc3[nH]c2=O)ccc1C#N
InChIKey: LPHVOAHPNPOSNP-UHFFFAOYSA-N
Target: Isocitrate dehydrogenase [NADP] cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: O75874
Assay: IDH1-R132H and IDH1-R132C Enzymatic Assay: Assays were performed in a 384-well black plate. An aliquot of 250 nL of compound was incubated with 10 μL of 30 nM IDH1-R132H or 10 nM IDH1-R132C recombinant protein in assay buffer (50 mM Tris pH=7.5, 150 mM NaCl, 5 mM MgCl2, 0.1% (w/v) Bovine Serum Albumin, and 0.01% Triton X-100) in each well at 25° C. for 15 minutes. After the plate was centrifuged briefly, an aliquot of 10 μL of 2 mM α-ketoglutarate and 20 μM NADPH solution prepared in assay buffer was then added to each well and the reaction was maintained at 25° C. for 45 minutes. An aliquot of 10 μL of diaphorase solution (0.15 U/mL diaphorase and 30 μM Resazurin in assay buffer) was added to each well. The plate was maintained at 25° C. for 15 minutes and then read on a plate reader with excitation and emission wavelengths at 535 nm and 590 nm, respectively. The IC50 of a given compound was calculated by fitting the dose response curve of inhibition of NADPH consumption at a given concentration with the four parameter logistic equation.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 305.34, ALogP 3.02, HBA 4, HBD 2, PSA 77.91, QED 0.78
Compound (SMILES): CCN1CCN(c2cc(Nc3ncc(-c4ccncc4)s3)nc(C)n2)CC1.Cl
InChIKey: SNLQNYOOKITUPG-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of wild type recombinant GST-tagged FLT3 (Y567 to S993 residues) (unknown origin) expressed in baculovirus infected Sf9 insect cells using Her2 peptide as substrate measured after 4 hrs in presence of ATP by Kinase-Glo Plus reagent-based luminescence assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 381.51, ALogP 3.19, HBA 8, HBD 1, PSA 70.07, QED 0.73
Compound (SMILES): CCC(=O)C1=C(O)C(=O)N(c2ccc(C)cc2)C1C1CCCCC1
InChIKey: CIVHCWKAUJYNDC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P32246
Assay: Displacement of [3H]-CCR2-RA-[R] from human TEV protease site linked CCR1 expressed in human U20S cell membranes co-expressing Gal4-VP16 transcription factor after 120 mins by scintillation spectrometry
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 327.42, ALogP 4.08, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): CC(=O)c1ccc(OCCCCCN2CCc3ccccc3C2)cc1O
InChIKey: MJOAXIJUIVMWRP-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine iodide incubated for 15 mins as substrate by Ellman's method
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 353.46, ALogP 4.2, HBA 4, HBD 1, PSA 49.77, QED 0.57
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4C[C@@H]5C[C@H]4CN5)cc3)sc2n1
InChIKey: VSUINSXMIMTYLR-RDJZCZTQSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 25 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHP3
Assay: Inhibition of recombinant C-terminal 6-His tagged human USP25 using ubiquitin-rhodamine 110 as substrate preincubated for 30 mins followed by substrate addition and measured after 45 mins by fluorescence based assay
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 407.54, ALogP 2.71, HBA 6, HBD 3, PSA 83.28, QED 0.61
Compound (SMILES): CCCCN(CCCC)C(=O)CN1C[C@@H](c2cc(OC)c3c(c2)OCO3)[C@H](C(=O)O)[C@H]1CC(C)(C)CCC
InChIKey: OAEWNSKRLBVVBV-OBTVHEKISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: GPCRScan assay: inhibition of 5-HT1A
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 532.72, ALogP 5.54, HBA 6, HBD 1, PSA 88.54, QED 0.32
Compound (SMILES): Cc1cc(C(F)(F)F)ccc1-c1cc2cnn([C@@H](CC(C)C)c3ccc(C(=O)NCCC(=O)O)cc3)c2cc1C
InChIKey: GLNZNFHAEQNMBZ-MHZLTWQESA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 (unknown origin) using testosterone as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.61, ALogP 7.18, HBA 4, HBD 2, PSA 84.22, QED 0.23
Compound (SMILES): Cn1c(C(O)(c2ccccc2)c2ccccc2)nc2ccc(C(=O)NCCF)cc21
InChIKey: VJFFWHLKYLRUSN-UHFFFAOYSA-N
Target: Acetyl-coenzyme A synthetase, cytoplasmic (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NR19
Assay: Inhibition of ACSS2 in human HCT116 cells pre-incubated for 2 hrs before [1,2-14C] sodium acetate addition and measured after 3 hrs by [14C]-Acetate uptake assay
Measurement: IC50 < 50 nM (pChEMBL 7.301000118255615)
Descriptors: MW 403.46, ALogP 3.56, HBA 4, HBD 2, PSA 67.15, QED 0.52
Compound (SMILES): N#Cc1ccc2oc(=O)n(CC(=O)c3c[nH]c4ccccc34)c2c1
InChIKey: VBYIRIIBJHUIPU-UHFFFAOYSA-N
Target: Chromodomain Y-like protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N8U2
Assay: Binding affinity to recombinant human N-terminal GST-tagged CDYL2 (1 to 70 residues) expressed in Escherichia coli BL2 by SPR analysis
Measurement: Kd = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 317.3, ALogP 2.83, HBA 5, HBD 1, PSA 91.79, QED 0.59
Compound (SMILES): Cc1cc(OCc2nc3ccccc3s2)ccc1NC(=O)Nc1ccc(Cl)cc1
InChIKey: FUFQSQIDXQMXCV-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH preincubated for 10 mins followed by PHOME substrate addition and measured after 60 mins by fluorescence-based assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 423.93, ALogP 6.48, HBA 4, HBD 2, PSA 63.25, QED 0.39
Compound (SMILES): Cc1c(C2(C(F)(F)F)CC2)nc(C2CC2)n1-c1c(Cl)ccc(N2CC3(CC(C(=O)O)C3)C2)c1Cl
InChIKey: ATOAVZQFLCOJQE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P51449
Assay: Inhibition of human full-length eGFP-tagged RORgammat expressed in human HUT78 T-cells assessed as inhibition of PMA/CD3 monoclonal antibody stimulated IL-17 secretion after 48 hrs by ELISA
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 514.38, ALogP 6.26, HBA 4, HBD 1, PSA 58.36, QED 0.51
Compound (SMILES): O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(NC5CC5)nn34)cc2s1
InChIKey: MRFFMALERXPRTF-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of phosphorylated MET Y1230H mutant (unknown origin) pre-incubated for 30 mins before biotinylated poly(glutamate-alanine-tyrosine) peptide addition and measured after 5 mins by HTRF assay
Measurement: IC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 511.64, ALogP 2.91, HBA 11, HBD 3, PSA 121.6, QED 0.33
Compound (SMILES): O=C1NCCCC(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1c[nH]c2ccccc12
InChIKey: BNWSRXXSGFRWJF-CCDWMCETSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69,593 from human KOR expressed in HEK293 cell membranes incubated for 90 mins by liquid scintillation counting
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 515.61, ALogP 1.82, HBA 4, HBD 4, PSA 123.4, QED 0.42
Compound (SMILES): OC1CC(NCc2ccccc2)CCc2sccc21
InChIKey: GSSRNSHXCDBXPR-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 measured after 120 mins by scintillation counting analysis
Measurement: Ki = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 273.4, ALogP 3.28, HBA 3, HBD 2, PSA 32.26, QED 0.84
Compound (SMILES): CCC(CC)(C(=O)O)S(=O)(=O)c1ccc([C@@H](C)NC(=O)c2cc3c(Cl)cc(C)cc3n2C)cc1
InChIKey: AAANFBRBVCTCKW-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of N-terminal HIS-tagged and TEV cleavage site containing full length PHGDH (unknown origin) expressed in Escherichia coli assessed as reduction in conversion of 3-Phosphoglycerate and NAD to 3-Phosphohydroxypyruvate and NADH using 500 uM NAD and 500 uM 3-PG incubated for 240 mins by fluorescence based assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 505.04, ALogP 5.05, HBA 5, HBD 2, PSA 105.47, QED 0.45
Compound (SMILES): C[C@]1(C(=O)N2CC[C@](c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)C2)CC[C@H](C(=O)O)CC1
InChIKey: MTGKHQWAOPFIAB-HDBFHEOPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Transactivation of PXR (unknown origin) expressed in human HepG2 cells
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 641.58, ALogP 6.3, HBA 4, HBD 1, PSA 91.75, QED 0.3
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(c3nnc([C@H](C)NC(=O)OC(C)(C)C)o3)CCCC(C)(C)[C@@H]1CC2
InChIKey: JEUGHLRRSHSQJG-LGNVEDGCSA-N
Target: Geranylgeranyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O95749
Assay: Inhibition of human N-terminal TEV protease cleavage site-fused-His6-tagged GGPPS expressed in Escherichia coli BL21 (DE3) using FPP and [14C] IPP as substrate preincubated for 15 mins with FPP followed by [14C] IPP addition and further incubated for 20 mins by scintillation counting method
Measurement: IC50 = 37500 nM (pChEMBL 4.429999828338623)
Descriptors: MW 499.65, ALogP 6.25, HBA 7, HBD 3, PSA 117.71, QED 0.43
Compound (SMILES): Cc1c(C(=O)N2CCC(C#N)(c3ccccc3)CC2)cnn1-c1nn2cccc2c(=O)[nH]1
InChIKey: QNNCJPUEYBYAKK-UHFFFAOYSA-N
Target: Sepiapterin reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P35270
Assay: Inhibition of SPR in human SK-N-BE(2) cells assessed as reduction in BH4 levels incubated for 6 to 48 hrs by LCMS analysis
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 427.47, ALogP 2.21, HBA 7, HBD 1, PSA 112.08, QED 0.54
Compound (SMILES): Cl.Cl.NC(=O)c1ccc(-c2cc(NC(=O)c3ccc(O[C@H]4CCNC4)c(-c4ccc(F)c(F)c4)c3)ccc2O[C@H]2CCNC2)cc1
InChIKey: CKOUPVKEKHLGGC-HWTGJJCHSA-N
Target: beta-catenin-B-cell lymphoma 9 protein complex (PROTEIN COMPLEX), Homo sapiens
UniProt: O00512
Assay: Inhibition of protein interaction between C-terminal 6x-histidine tagged full-length beta-catenin (1 to 781 residues) (unknown origin)/N-terminal biotinylated human BCL9 ( 350 to 375 residues) incubated for 1 hr by Alpha-screen competitive inhibition assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 598.65, ALogP 5.13, HBA 6, HBD 4, PSA 114.71, QED 0.21
Compound (SMILES): CN(Cc1cc(-c2ccccc2)no1)C(=O)C=C1CCN(C#N)C1
InChIKey: AAHPDBORUYUVBD-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Biochemical Assay: Dilution plates were prepared at 21 times the final concentration (2100 μM for a final concentration of 100 μM) in 50% DMSO in a 96-well polypropylene V-bottom plate (Greiner #651201). A typical 8-point dilution series would be 100, 30, 10, 3, 1, 0.3, 0.1, 0.03 μM final. Reactions were performed in duplicate in black 384 well plates (small volume, Greiner 784076) in a final reaction volume of 21 μl. Either 1 μl of 50% DMSO or diluted compound was added to the plate. USP30 was diluted in reaction buffer (40 mM Tris, pH 7.5, 0.005% Tween 20, 0.5 mg/ml BSA, 5 mM beta-mercaptoethanol) to the equivalent of 0.05 μl/well and 10 μl of diluted USP30 was added to the compound. Enzyme and compound were incubated for 30 min at room temp. Reactions were initiated by the addition of 50 nM of TAMRA labelled peptide linked to ubiquitin via an iso-peptide bond as fluorescence polarisation substrate. Reactions were read immediately after addition of substrate and following a 2 h incubation at room temperature. Readings were performed on a Pherastar Plus (BMG Labtech). A Excitation 540 nm; A Emission 590 nm.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 322.37, ALogP 2.41, HBA 5, HBD 0, PSA 73.37, QED 0.64
Compound (SMILES): Cc1cc(-c2cccc(NC(=O)Nc3ccc(Cl)cc3)c2)cs1
InChIKey: AYAACBJWHNAPHK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Allosteric modulation of CB1 receptor (unknown origin) assessed as inhibition of CP55940-induced [35S]GTPgammaS binding
Measurement: IC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 342.85, ALogP 6.02, HBA 2, HBD 2, PSA 41.13, QED 0.6
Compound (SMILES): Cc1cccc(-c2nn(CC(=S)Nc3cccc(C#N)c3)cc2-c2cc3cnccc3s2)n1
InChIKey: UWGGOJHRAMGQCH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibition of human recombinant untagged p38alpha expressed in Escherichia coli using ATF2 as substrate incubated for 60 mins in presence of [33P]-ATP by radiometric assay
Measurement: IC50 = 9460 nM (pChEMBL 5.019999980926514)
Descriptors: MW 466.6, ALogP 5.84, HBA 7, HBD 1, PSA 79.42, QED 0.33
Compound (SMILES): COc1cccc(CN2CCc3ccc(-c4ccc5ccn(Cc6cccc(C(=O)O)c6)c5c4)cc32)c1
InChIKey: HEUFUBCFMCIRKR-UHFFFAOYSA-N
Target: Envelope glycoprotein gp160 (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q6QLK5
Assay: Inhibition of HIV1 gp41-induced cell-cell fusion between viral protein expressing human HL2/3 cells and TZM-bl target cells preincubated overnight with TZM-bl cells followed by co-incubation with HL2/3 cells for 6 hrs by luciferase reporter gene assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 488.59, ALogP 6.63, HBA 4, HBD 1, PSA 54.7, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(-c2nc3cc(NS(=O)(=O)c4ccc(Cl)s4)ccc3o2)cc1)c1ccc(Br)cc1
InChIKey: VCXQRDFGBFECDT-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human PTPN1 expressed in Escherichia coli Rosetta 2 (DE3) using pNPP as substrate after 45 mins by spectrophotometric method
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 624.95, ALogP 6.57, HBA 7, HBD 2, PSA 118.37, QED 0.21
Compound (SMILES): CC[C@H](N)C(=O)N[C@@H]1C(=O)N2[C@@H](CC[C@@H]1CNC(N)=S)CC[C@H]2C(=O)NC(c1ccccc1)c1ccccc1.Cl
InChIKey: OCIOPFFPSPBWHV-LEXAFCJOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity to His-tagged recombinant human XIAP BIR3 domain (241 to 356 residues) expressed in Escherichia coli BL21 using AbuRPF-K(5-Fam)-NH2) (FITC-SMAC) incubated for 3 hrs by fluorescence polarization assay
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 550.73, ALogP 1.72, HBA 5, HBD 5, PSA 142.58, QED 0.3
Compound (SMILES): CC(O)C(=O)Nc1cc(Oc2ccc(Nc3nccc4[nH]cc(-c5ccc(F)cc5)c(=O)c34)cc2F)ccn1
InChIKey: RJPWJBZOGOJRIA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of purified recombinant MET kinase domain (unknown origin) using biotin as substrate preincubated for 5 mins followed by substrate addition and measured after 30 to 60 mins in presence of ATP by HTRF assay
Measurement: IC50 = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 529.5, ALogP 5.12, HBA 7, HBD 4, PSA 129.23, QED 0.23
Compound (SMILES): CCCn1c(NC(=O)c2nccc3ccccc23)nc2cc(C(N)=O)cc(OC)c21
InChIKey: BBZBUKVJZBXMHB-UHFFFAOYSA-N
Target: Interferon regulatory factor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14653
Assay: Induction of IRF3 pathway in STING knockout human THP1 cells measured after 20 hrs by luciferase reporter gene assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 403.44, ALogP 3.35, HBA 6, HBD 2, PSA 112.13, QED 0.51
Compound (SMILES): N#CN1C[C@H]2CCN(C(=O)Nc3ccc(-c4ccccc4)cn3)[C@H]2C1
InChIKey: XUNOMIYWTZFYRV-SJORKVTESA-N
Target: Ubiquitin carboxyl-terminal hydrolase 30 (SINGLE PROTEIN), Homo sapiens
UniProt: Q70CQ3
Assay: Inhibition of human USP30 catalytic domain (57 to 517 residues) using ubiquitin-rhodamine 110 as substrate preincubated for 30 min followed by substrate addition and measured after 2 hrs by fluorescence intensity kinetic assay
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 333.4, ALogP 2.77, HBA 4, HBD 1, PSA 72.26, QED 0.86
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCO)c(S(=O)(=O)Cc2ccccc2)cc1Br
InChIKey: PYLVVDNHUGVMGF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 477.36, ALogP 0.79, HBA 6, HBD 3, PSA 143.63, QED 0.54
Compound (SMILES): CC(C)CC[C@H](NC(=O)c1ccc(CNC(=O)c2cnn(-c3ccccc3)c2N)cc1)C(N)=O
InChIKey: WPEZMLFICVYMRE-NRFANRHFSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibition of recombinant human His-tagged P38beta MAPK (1 to 364 residues) expressed in Escherichia coli incubated for 60 mins by [gamma-33P]ATP based scintillation counting method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.55, ALogP 2.4, HBA 6, HBD 4, PSA 145.13, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(COc2ccc3c(c2)CCC3)cc1
InChIKey: MJXUNTFOTRPPSB-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P19793
Assay: Agonist activity at human Gal4-DBD fused RXRalpha LBD expressed in HEK293T cells after 12 to 14 hrs by luciferase reporter gene assay
Measurement: EC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 296.37, ALogP 3.77, HBA 2, HBD 1, PSA 46.53, QED 0.88
Compound (SMILES): CC[C@H]1c2c(ccc3ccccc23)OC[C@@]1(C)N
InChIKey: VJNPMMDFGRNRMT-XJKSGUPXSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [3H]-LSD from human recombinant 5-HT2B receptor stably expressed in HEK cells after 90 mins by microbeta scintillation counting method
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 241.33, ALogP 3.44, HBA 2, HBD 1, PSA 35.25, QED 0.83
Compound (SMILES): COc1ccccc1OCCNCCCOc1cccc2[nH]c3ccccc3c12
InChIKey: ZIIMCNZAFNETMV-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Displacement of [3H]-CGP-12177 from human beta2-adrenergic receptor expressed in CHO cells after 60 mins by radioligand competition binding assay
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 390.48, ALogP 4.77, HBA 4, HBD 2, PSA 55.51, QED 0.38
Compound (SMILES): CC1OC2(CCN(CCc3ccccc3)CC2)CN(c2ccc(O)cc2)C1=O
InChIKey: HEVHIURIMIMQGN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human MOR expressed in CHOK1 cells assessed as stimulation of cAMP accumulation incubated for 45 mins by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 380.49, ALogP 3.22, HBA 4, HBD 1, PSA 53.01, QED 0.88
Compound (SMILES): Cc1ccc2c(N)c(C(=O)NCCc3ccc(N4CCNCC4)c(C(F)(F)F)c3)sc2n1
InChIKey: GMNMMHJWZASYSZ-UHFFFAOYSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 28 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RU2
Assay: Biochemical Assay: USP28: The assay was performed in a final volume of 20 uL in assay buffer containing 20 mM Tris-HCl (pH 8.0, (1M Tris-HCl, pH 8.0 solution; Corning 46-031-CM)), 2 mM CaCl2 (1M Calcium Chloride solution; Sigma #21114) 2 mM BME (2-Mercaptoethanol; Sigma 63689-25ML -F), 0.01% Prionex (0.22 uM filtered, Sigma #G-0411), and 0.01% Triton X-100. Stock compound solutions were stored at â20° C. as 10 mM in DMSO. Up to 1 month prior to the assay, 2 mM test compounds were pre-dispensed into assay plates (Black, low volume; Corning #3820) and frozen at â20° C. Prestamped assay plates were allowed to come to room temperature on the day of the assay. For the screen, 100 nL of 2 mM was pre-dispensed for a final screening concentration of 10 uM (DMSO(fc)=0.5%). Enzyme (USP28, construct USP28 (USP28-5(1-1077)-TEV-6*His; LifeSensors) concentration and incubation times were optimized for the maximal signal-to -background while maintaining initial velocity conditions at a fixed substrate concentration. The final concentration of the enzyme in the assay was 400 pM. Final substrate (Ub-Rh110; Ubiquitin -Rhodamine 110, R&D Systems #U-555) concentration was 25 nM with [Ub-Rh110] Km. 10 uL of 2x enzyme was added to assay plates (pre-stamped with compound) either simultaneously with 2xUb-Rh110 or preincubated with USP28 40 minutes prior to the addition of 10 uL of 2xUb -Rh110 to compound plates. Plates were incubated stacked for 90 minutes at room temperature before fluorescence was read on the Envision (Excitation at 485 nm and Emission at 535 nm; Perkin Elmer) or on the PheraSTAR (Excitation at 485 nm and Emission at 535 nm; BMG Labtech).
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 463.53, ALogP 3.59, HBA 6, HBD 3, PSA 83.28, QED 0.54
Compound (SMILES): Cc1cc(Cl)c2cc(C(=O)N[C@H](C)c3ccc(S(=O)(=O)CC(=O)OCCS(C)(=O)=O)cc3)n(C)c2c1
InChIKey: BNHQPQOSMPLPDD-MRXNPFEDSA-N
Target: D-3-phosphoglycerate dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: O43175
Assay: Inhibition of PHGDH in human MDA-MB-468 cells assessed as reduction in [13C3]-serine production incubated for 180 mins by LC/MS/MS analysis
Measurement: IC50 = 37.4 nM (pChEMBL 7.429999828338623)
Descriptors: MW 555.07, ALogP 2.99, HBA 8, HBD 1, PSA 128.61, QED 0.4
Compound (SMILES): CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIKey: QQBVMPFMAWWLKK-XQUALCHDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity at mouse melanocortin receptor 4 expressed in HEK293 cells assessed as stimulation of cAMP accumulation incubated for 2 hrs by cAMP Alpha-screen assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 612.74, ALogP -1.05, HBA 7, HBD 9, PSA 250.07, QED 0.06
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1cccc(-c2ccc(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)n1)[C@@H](CC)N(O)C=O
InChIKey: WNBVXSKZKZLWPY-ZSQFBXSQSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (23 to 721 amino acids) expressed in CHO-E1A cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 657.72, ALogP 2.36, HBA 9, HBD 6, PSA 224.56, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: HMSLMAKBLFCTRM-LSUFHHKESA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.127 nM (pChEMBL 9.899999618530273)
Descriptors: MW 3793.24
Compound (SMILES): COc1cc(C(=O)Nc2c(Cl)cccc2Cl)cc(OC)c1OC
InChIKey: SAPQVWMTQBMBKG-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylcholine chloride as substrate preincubated for 15 mins followed by substrate addition and measured after 15 mins under dark condition by Ellman's method
Measurement: IC50 = 20800 nM (pChEMBL 4.679999828338623)
Descriptors: MW 356.21, ALogP 4.27, HBA 4, HBD 1, PSA 56.79, QED 0.87
Compound (SMILES): C[C@H](CC[C@@H](O)C1CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@](C)(O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: YGYRVCWLOZJWRP-WWTHFBDISA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2A (PROTEIN COMPLEX), Homo sapiens
UniProt: Q12879
Assay: Positive allosteric modulation of recombinant human GluN1/GluN2A receptor stably expressed in HEK293 cells assessed as increase in glycine/L-glutamate-induced channel current at -70 mV holding potential by IonWork two-electrode voltage clamp method
Measurement: EC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 414.67, ALogP 6.5, HBA 2, HBD 2, PSA 40.46, QED 0.5
Compound (SMILES): CC(C)(C)CNc1nccc(N2CCNCC2)n1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIKey: WVOSDYJKDMKSJF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of 3 nM [3H]Nalpha-methylhistamine from human H3R expressed in Sf9 cell membranes co-expressing Gia2 and beta1gamma2 by competition binding assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.36, ALogP 1.34, HBA 5, HBD 2, PSA 53.08, QED 0.85
Compound (SMILES): C[C@@H]1C(=O)N(C)CCN1CCOc1ccc(C2CCN(c3ccc4nnc(Cl)n4n3)CC2)cc1
InChIKey: IPCCFHHXDRGUOQ-QGZVFWFLSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Displacement of Alexa647-labeled JQ1 derivative from wild type BRD4 bromodomain 1 (44 to 460 residues) N140A mutant (unknown origin) incubated for 1 hr by fluorescence polarization assay
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 484, ALogP 2.7, HBA 8, HBD 0, PSA 79.1, QED 0.53
Compound (SMILES): CSCC[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CO)NC(C)=O)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(N)=O)C(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CCSC)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: MOYSDCBZHMSGIH-LTBIEJKMSA-N
Target: Tissue factor pathway inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: P10646
Assay: Inhibition of C-terminus 10x-His-taged human TFPI-1 (29 to 282 residues) assessed as inhibition of factor 10a using S-2222 substrate incubated for 115 mins by micro-plate reader based assay
Measurement: EC50 = 1020 nM (pChEMBL 5.989999771118164)
Descriptors: MW 2858.47
Compound (SMILES): NS(=O)(=O)OC[C@H]1C[C@@H](Nc2ncncc2C(=O)c2cn(Cc3cccc(C(F)(F)F)c3)c3ccccc23)[C@H](O)[C@@H]1O
InChIKey: ZKRPPCXDNMNUFZ-AVSDHJAHSA-N
Target: NEDD8 activating enzyme (PROTEIN COMPLEX), Homo sapiens
UniProt: Q13564
Assay: Inhibition of NAE (unknown origin) using GST-tagged Ubc12 and Flag-tagged Nedd8 measured after 2 hrs by TR-FRET assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 605.6, ALogP 2.47, HBA 10, HBD 4, PSA 169.66, QED 0.21
Compound (SMILES): Cc1ccc(C2CC=NN2C(=O)C(C)(C)C)cc1F
InChIKey: HQYSQWJSFUUTDQ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13546
Assay: Inhibition of human GST/His-tagged RIP1 (1 to 375 residues) expressed in baculovirus expression system assessed as reduction in autophosphorylation measured after 4 hrs in presence of ATP by ADP-Glo luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 262.33, ALogP 3.44, HBA 2, HBD 0, PSA 32.67, QED 0.76
Compound (SMILES): C[C@@H]1COCCN1c1nc(N2CCOC[C@@H]2C)nc2[nH]c(-c3cccc4[nH]ccc34)nc12
InChIKey: BYPBFDASESWSQG-CABCVRRESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma (unknown origin)
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 433.52, ALogP 2.95, HBA 7, HBD 2, PSA 95.19, QED 0.51
Compound (SMILES): CCCCC[C@@H](C(=O)NCNC(=O)c1ccc(-c2ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)c(OCC)c2)o1)[C@@H](CC)N(C=O)OC(=O)c1ccc(-n2cccn2)cc1
InChIKey: DBJNEKNPRYNNBL-WEAWZCMZSA-N
Target: Bone morphogenetic protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13497
Assay: Inhibition of C-terminal FLAG-6x-His epitope tagged and N-terminal human RAGE signal sequence tagged human BMP1 (121 to 721 amino acids) expressed in CHO-E1 cells pre-incubated for 10 mins before promyostatin peptide substrate addition and measured after 30 mins using 50 nM BMP1 by FRET based assay
Measurement: IC50 < 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 802.84, ALogP 4.2, HBA 12, HBD 5, PSA 248.7, QED 0.03
Compound (SMILES): COc1ccccc1Cc1cc(C)nn(CC(=O)Nc2ccc(OC(F)(F)F)cc2)c1=O
InChIKey: DXROAFDKCSRXKC-UHFFFAOYSA-N
Target: fMet-Leu-Phe receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21462
Assay: Biased agonist activity at human FPR1 expressed in FlpIn-CHO cells assessed as intracellular calcium mobilization by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 447.41, ALogP 3.69, HBA 6, HBD 1, PSA 82.45, QED 0.6
Compound (SMILES): O=C(NC1CC(F)(F)C1)c1nsc2cc(Nc3n[nH]c4nccnc34)ccc12
InChIKey: RLIVXCAGHPQRMT-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14833
Assay: Positive allosteric modulation of human mGlu4 receptor expressed in CHO cells co-expressing Gqi5 assessed as increase in glutamate-induced calcium mobilization preincubated for 142 secs followed by EC20 glutamate addition and subsequent EC80 glutamate addition after 147 secs by Fluo-4-AM dye based fluorescence assay
Measurement: EC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 401.4, ALogP 3.23, HBA 7, HBD 3, PSA 108.48, QED 0.48
Compound (SMILES): C[C@H](NC(=O)N(Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: LUQOZTLXVQPFIZ-GAXGVYBQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-ghrelin (1 to 28 residues) from human GHS-R1a expressed in pig LLC-PK1 cell membranes by LKB gamma counter method
Measurement: IC50 = 8530 nM (pChEMBL 5.070000171661377)
Descriptors: MW 850.98, ALogP 0.65, HBA 10, HBD 11, PSA 308.57, QED 0.04
Compound (SMILES): O=C(O[C@@H]1C[N+]2(CCCc3ccccc3)CCC1CC2)C(O)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: PVJQAZLKFFFUBU-YEHLZPOLSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human M2R expressed in CHOK1 cell membranes incubated for 2 hrs by microbeta scintillation counting method
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 456.61, ALogP 4.71, HBA 3, HBD 1, PSA 46.53, QED 0.39
Compound (SMILES): CCOc1ncc(-c2c(CO)n(Cc3ccccc3Cl)c3ccc(OC(F)(F)F)cc23)cn1
InChIKey: PHDYUYKFBPFZCL-UHFFFAOYSA-N
Target: Proteinase-activated receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI0
Assay: Antagonist activity against PAR4 activating peptide domain in human platelets assessed as inhibition of alpha2bbeta3 activation level by PAC1 binding assay
Measurement: IC50 = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 477.87, ALogP 5.59, HBA 6, HBD 1, PSA 69.4, QED 0.38
Compound (SMILES): Cn1ccc(S(=O)(=O)Nc2cccc(NC(=O)COc3ccc4c(=O)ccoc4c3)c2)n1
InChIKey: QBTOASHKZHTING-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of recombinant human ROCK2 (11 to 552 residues) using KEAKEKRQEQIAKR as substrate incubated for 40 mins in presence of [gamma-33P]ATP and 10 uM ATP by radiometric scintillation counting analysis
Measurement: IC50 = 1345 nM (pChEMBL 5.869999885559082)
Descriptors: MW 454.46, ALogP 2.34, HBA 8, HBD 2, PSA 132.53, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)c(F)c1)NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC)C(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIKey: IKRYGLXCMLXVTG-RKMSMNQNSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Agonist activity at human AT1R expressed in HEK293 cells incubated for 30 mins by IP1 accumulation assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 944.08, ALogP -1.77, HBA 12, HBD 13, PSA 355.05, QED 0.03
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCCCC(=O)O)C(=O)O)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(N)=O)[C@@H](C)O)[C@@H](C)O)[C@@H](C)O
InChIKey: WXARPUMZGIXGKS-CZVJXMOHSA-N
Target: Calcitonin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30988
Assay: Agonist activity at human calcitonin receptor expressed in BHK570 cells assessed as increase in intracellular cAMP concentration incubated for 3 hrs in absence of albumin by CRE luciferase reporter gene assay
Measurement: EC50 = 0.048 nM (pChEMBL 10.319999694824219)
Descriptors: MW 3716.21
Compound (SMILES): COc1ccccc1N1CCC2(CCN(CCSc3nnc(-c4ccccc4)n3C)CC2)CC1
InChIKey: NCWGEGAYIHJRDE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]IABN from recombinant human D2 long receptor stably expressed in HEK293 cell membranes measured after 60 mins by scintillation counting analysis
Measurement: Ki = 9004 nM (pChEMBL 5.050000190734863)
Descriptors: MW 477.68, ALogP 4.97, HBA 7, HBD 0, PSA 46.42, QED 0.45
Compound (SMILES): CCc1sc2ncnc(N[C@H](Cc3ccccc3)C(=O)O)c2c1-c1cccc(Oc2ccc(F)cc2)c1
InChIKey: IAYHNWPUEMDPER-HSZRJFAPSA-N
Target: Apoptosis regulator Bcl-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10415
Assay: Displacement of N-terminal fluorescein labelled Puma-BH3 peptide from human N-terminal thrombin cleavage site-fused/His6-tagged Bcl-2 expressed in Escherichia coliBL21(DE3) pLysS cells by fluorescence polarization assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 513.59, ALogP 6.96, HBA 6, HBD 2, PSA 84.34, QED 0.22
Compound (SMILES): COC(=O)CCCNC(=O)c1cc(S(N)(=O)=O)c(Cl)cc1S(=O)(=O)C1CCCCC1
InChIKey: OJCBLUGIJDOTFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to recombinant human carbonic anhydrase 2 expressed in Escherichia coli expression system assessed as observed dissociation constant fluorescent thermal shift assay
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 480.99, ALogP 1.78, HBA 7, HBD 2, PSA 149.7, QED 0.42