lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N[C@H](CCCCCP(=O)(O)O)C(=O)O
InChIKey: MYDMWESTDPJANS-ZCFIWIBFSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q00961
Assay: Inhibitory constant against (S)-glutamate and glycine evoked currents mediated by N-methyl-D-aspartate glutamate receptor NR1a/NR2C expressed in Xenopus oocytes
Measurement: Ki = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 225.18, ALogP 0.14, HBA 3, HBD 4, PSA 120.85, QED 0.36
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1cccc(COc2nn3c(-c4nc(C)no4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OIKCREAGTIJWOO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 403.45, ALogP 3.52, HBA 9, HBD 0, PSA 104.12, QED 0.51
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-1-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1cccc(COc2nn3c(-c4nc(C)no4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OIKCREAGTIJWOO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 403.45, ALogP 3.52, HBA 9, HBD 0, PSA 104.12, QED 0.51
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-2-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnnn4C)nn23)no1
InChIKey: VAJLZGPUVKNCRO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-3-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cccc(COc2nn3c(-c4ccccc4)nnc3c3c2C2CCC3CC2)n1
InChIKey: OFFQUPKDTOZERU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Inhibition of [3H]Ro-151788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2 subtype expressed in L (tk-) cells
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 397.48, ALogP 4.83, HBA 6, HBD 0, PSA 65.2, QED 0.49
Compound (SMILES): CCN(CC)CCNC(=O)c1cc(C)c(/C=C2\C(=O)Nc3ncnc(Nc4ccc(F)c(Cl)c4)c32)[nH]1
InChIKey: SXQLWNOERMLQGM-VBKFSLOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 511.99, ALogP 4.21, HBA 6, HBD 4, PSA 115.04, QED 0.32
Compound (SMILES): CCN1CCN(C(=O)c2cc(C)c(/C=C3\C(=O)Nc4ncnc(Nc5ccc(F)c(Cl)c5)c43)[nH]2)CC1
InChIKey: IKPVHBRKTATKGA-VBKFSLOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 509.97, ALogP 3.92, HBA 6, HBD 3, PSA 106.25, QED 0.45
Compound (SMILES): Cc1cn([C@H]2C=C[C@@H](CO)O2)c(=O)[nH]c1=O
InChIKey: XNKLLVCARDGLGL-JGVFFNPUSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.22, ALogP -0.71, HBA 5, HBD 2, PSA 84.32, QED 0.65
Compound (SMILES): O=C(N[C@H]1CSCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: VBBJIIXIIXRQOK-PGRDOPGGSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 567.57, ALogP 3.29, HBA 10, HBD 6, PSA 190.69, QED 0.18
Compound (SMILES): O=C(N[C@H]1CS(=O)(=O)CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XBPFVZLERGRBPY-PGRDOPGGSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 599.57, ALogP 1.97, HBA 11, HBD 6, PSA 224.83, QED 0.17
Compound (SMILES): O=C(N[C@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MDRQBBNTQCZOBR-WMZHIEFXSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 549.53, ALogP 3.73, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1ccc2nc(NC(=O)NC(C)(C)C)sc2c1
InChIKey: FIVXJBFMVDAATB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn protein kinase
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 416.93, ALogP 5.43, HBA 4, HBD 3, PSA 83.12, QED 0.53
Compound (SMILES): Cc1cc(C(=O)N2CCN(C)CC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: FNFNGVSJMJREKW-PTNGSMBKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 495.95, ALogP 3.53, HBA 6, HBD 3, PSA 106.25, QED 0.48
Compound (SMILES): O=C(NCc1ccco1)c1ccc([N+](=O)[O-])o1
InChIKey: ZGMGSSRLZJYOKH-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.18, ALogP 1.71, HBA 5, HBD 1, PSA 98.52, QED 0.64
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: YDRFQAANTRDVRU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transporter in HEK cells
Measurement: IC50 = 1401 nM (pChEMBL 5.849999904632568)
Descriptors: MW 639.71, ALogP 6.62, HBA 4, HBD 2, PSA 64.68, QED 0.27
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCCCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: HNCXDNKKOJCVCN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transporter in HEK cells
Measurement: IC50 = 871 nM (pChEMBL 6.059999942779541)
Descriptors: MW 667.77, ALogP 7.4, HBA 4, HBD 2, PSA 64.68, QED 0.22
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: AHXRAUZDJFQCSL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transporter in HEK cells
Measurement: IC50 = 1667 nM (pChEMBL 5.78000020980835)
Descriptors: MW 611.66, ALogP 5.84, HBA 4, HBD 2, PSA 64.68, QED 0.35
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C
InChIKey: ZEOHVQFWFVMPGM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]DA uptake by rat striatal dopamine transporter
Measurement: Ki = 3.68 nM (pChEMBL 8.430000305175781)
Descriptors: MW 293.79, ALogP 3.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): NS(=O)(=O)C(F)(F)F
InChIKey: KAKQVSNHTBLJCH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human recombinant carbonic anhydrase 2 by thermal shift assay
Measurement: Kd = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 149.09, ALogP -0.21, HBA 2, HBD 1, PSA 60.16, QED 0.52
Compound (SMILES): COc1ccccc1N1CCN(Cc2ccc(Br)s2)CC1
InChIKey: IGPCTLTXCPFDIO-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 367.31, ALogP 3.84, HBA 4, HBD 0, PSA 15.71, QED 0.82
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(N)=O)C(C)(C)C)[C@H](C)N(O)C=O
InChIKey: ZWYFAUSBUXUGKC-QJPTWQEYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 315.41, ALogP 0.9, HBA 4, HBD 3, PSA 112.73, QED 0.35
Compound (SMILES): O=C(N[C@H]1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: XYUFCXJZFZPEJD-PGRDOPGGSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 550.52, ALogP 2.15, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): CC[C@@H]([C@@H](CC(C)C)C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)N(O)C=O
InChIKey: BGNATPVKWHRROW-QLFBSQMISA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP3)
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.31
Compound (SMILES): CNC(=O)c1ccc(CN2CCN(CC(=O)N3c4ccccc4C(=O)Nc4cccnc43)CC2)cc1
InChIKey: ZJSOFJRIJVTWTE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08485
Assay: Inhibition of binding of [3H]N-Methyl-scopolamine to muscarinic acetylcholine receptor M4 of rat heart NG108-15 cells
Measurement: Ki = 2940 nM (pChEMBL 5.53000020980835)
Descriptors: MW 484.56, ALogP 2.49, HBA 6, HBD 2, PSA 97.88, QED 0.58
Compound (SMILES): CCC(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1cnc2nc(N)nc(N)c2n1
InChIKey: BRBJBKGSGUBGLP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Binding affinity towards Dihydrofolate reductase derived from L1210 cells using [3H]- MTX as the radioligand
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21
InChIKey: JHZHWAOFJSCIEJ-XHPQRKPJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 602.7, ALogP 4.41, HBA 8, HBD 4, PSA 129.2, QED 0.18
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c21
InChIKey: MDCWIVYFXQKDOP-HAHDFKILSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 560.62, ALogP 4.22, HBA 8, HBD 3, PSA 130.06, QED 0.27
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc4c(ccn4Cc4ccccc4)c3)c21
InChIKey: CBRVEUABHHKTIL-ULJHMMPZSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.63, ALogP 4.82, HBA 7, HBD 3, PSA 117.17, QED 0.26
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(OC(F)(F)F)c2)c1)C(F)(F)F
InChIKey: RVERDNBQXIQXID-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 587.41, ALogP 7.54, HBA 5, HBD 1, PSA 51.16, QED 0.24
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(N)c2c1
InChIKey: MBAXRIPJWOAPEZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Evaluated for the inhibition of dihydrofolate reductase from L1210 mouse leukemia cells
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 452.47, ALogP 1.48, HBA 8, HBD 5, PSA 184.76, QED 0.32
Compound (SMILES): Nc1nc(N)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: RUGCGRLQNAZXOP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Evaluated for the inhibition of dihydrofolate reductase from L1210 mouse leukemia cells
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 466.45, ALogP 1.01, HBA 8, HBD 5, PSA 201.83, QED 0.27
Compound (SMILES): Cc1cc(C(=O)NCCN2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: OLURIASFBDWIAK-VBKFSLOCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 525.97, ALogP 3.2, HBA 7, HBD 4, PSA 124.27, QED 0.35
Compound (SMILES): Cc1cc(C(=O)N2CC(C)NC(C)C2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: WVDAQTVGUQLXLW-PXNMLYILSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of autophosphorylation of human Her (p185erbB) tyrosine kinase expressed in SKOV-3 cells
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 509.97, ALogP 3.96, HBA 6, HBD 4, PSA 115.04, QED 0.4
Compound (SMILES): Cc1cc(C(=O)N2CCOCC2)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: JQPOKKSPLVGJGJ-UVTDQMKNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 482.9, ALogP 3.61, HBA 6, HBD 3, PSA 112.24, QED 0.49
Compound (SMILES): CC(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: FAENVHGTAJQMHB-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 545.49, ALogP 7.77, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): O=C(N[C@@H]1CNCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CLQHLBAJBOQPRR-DYESRHJHSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 536.49, ALogP 1.76, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): Cc1cc(C(=O)O)[nH]c1/C=C1\C(=O)Nc2ncnc(Nc3ccc(F)c(Cl)c3)c21
InChIKey: QQRLVNGJKMMEMW-POHAHGRESA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of autophosphorylation of human epidermal growth factor-receptor (EGF-R) expressed in A431 cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.8, ALogP 3.84, HBA 5, HBD 4, PSA 120, QED 0.48
Compound (SMILES): O=C(N[C@H]1C[C@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-KVYZTJHFSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): NC[C@@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-CBJTVTONSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): NC[C@H]1C[C@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: BPNNZZBLGSVSAA-KVYZTJHFSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 550.52, ALogP 2.13, HBA 10, HBD 7, PSA 216.71, QED 0.16
Compound (SMILES): O=C(N[C@H]1C[C@@H](CO)C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: CKJRKRPDNLRZPQ-CBJTVTONSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 551.5, ALogP 2.16, HBA 10, HBD 7, PSA 210.92, QED 0.16
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1ccccn1
InChIKey: YPFZRQMUNBCBEG-YEBPUJJMSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP3)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 406.53, ALogP 2.84, HBA 5, HBD 3, PSA 111.63, QED 0.28
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)[C@H](CC)N(O)C=O)C(=O)Nc1nccs1
InChIKey: IQHWFMFCBUDMAF-FZKCQIBNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3 (MMP3)
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 412.56, ALogP 2.9, HBA 6, HBD 3, PSA 111.63, QED 0.28
Compound (SMILES): CC(C)C[C@@H](C(=O)N[C@H](C(=O)Nc1nccs1)C(C)(C)C)[C@H](C)N(O)C=O
InChIKey: AHCJFAZGYUITPV-BFHYXJOUSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 398.53, ALogP 2.51, HBA 6, HBD 3, PSA 111.63, QED 0.34
Compound (SMILES): CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO
InChIKey: WWUZIQQURGPMPG-KRWOKUGFSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was measured for its inhibitory activity against cholesteryl ester transfer protein (CETP)
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 299.5, ALogP 3.92, HBA 3, HBD 3, PSA 66.48, QED 0.32
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)NCCc1ccccc1
InChIKey: QOWABIXYAFJMQE-VQHVLOKHSA-N
Target: Arginase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05089
Assay: Inhibition of human arginase 1 measured after 60 mins by calorimetric assay
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 283.33, ALogP 2.47, HBA 3, HBD 3, PSA 69.56, QED 0.58
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)C[C@@H](O)C(F)(F)F)c2)ccc1Cl
InChIKey: VHSPKQAESIGBIC-HSZRJFAPSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in hamster serum
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 565.91, ALogP 7.86, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): CN1C2CCC1C(C(=O)NCCCNC(=O)C1C(c3ccc(Cl)cc3)CC3CCC1N3C)C(c1ccc(Cl)cc1)C2
InChIKey: ZQNWAFLIAPMFBG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Compound was tested for inhibition of [3H]DA binding to dopamine (DAT) transporter in HEK cells
Measurement: IC50 = 52.2 nM (pChEMBL 7.28000020980835)
Descriptors: MW 597.63, ALogP 5.45, HBA 4, HBD 2, PSA 64.68, QED 0.4
Compound (SMILES): O=C(O)/C=C/c1ccc(O)cc1
InChIKey: NGSWKAQJJWESNS-ZZXKWVIFSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human CA9 by stopped-flow CO2 hydration assay
Measurement: Ki = 5330 nM (pChEMBL 5.269999980926514)
Descriptors: MW 164.16, ALogP 1.49, HBA 2, HBD 2, PSA 57.53, QED 0.65
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CC(O)C(O)C1
InChIKey: JHZHLPIBCPQAJX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 1 mM ATP
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 402.45, ALogP 3.53, HBA 7, HBD 3, PSA 106.42, QED 0.48
Compound (SMILES): Nc1ncnc2c1c(-c1cccc(Oc3ccccc3)c1)cn2C1CCCC1
InChIKey: OWDYYQABYMVBBC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 1 mM ATP
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.46, ALogP 5.59, HBA 5, HBD 1, PSA 65.96, QED 0.51
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCCC1O
InChIKey: XBTDIGWGOZVBHQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 1 mM ATP
Measurement: IC50 = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 386.46, ALogP 4.56, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc(F)cc2)c1)C(F)(F)F
InChIKey: ZHUQKYBEVUVRAV-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 521.4, ALogP 6.78, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)cn2C1CCC(O)C1
InChIKey: UJWXPHLWGVGIBB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase catalytic domain at 1 mM ATP
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 386.45, ALogP 4.56, HBA 6, HBD 2, PSA 86.19, QED 0.54
Compound (SMILES): O=C(N[C@@H]1CCCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MDRQBBNTQCZOBR-AUSIDOKSSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of human Protein kinase C gamma
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 549.53, ALogP 3.73, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): CCCOc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JGULPENQLDMDPJ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 561.49, ALogP 7.43, HBA 5, HBD 1, PSA 51.16, QED 0.22
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: MYSJNRWPLKEUQT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase (catalytic domain)
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 358.45, ALogP 5.23, HBA 5, HBD 1, PSA 65.96, QED 0.54
Compound (SMILES): NCCCCCCN
InChIKey: NAQMVNRVTILPCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22748
Assay: Inhibition of human carbonic anhydrase 4 by stopped flow CO2 hydration method
Measurement: Ki = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 116.21, ALogP 0.46, HBA 2, HBD 2, PSA 52.04, QED 0.51
Compound (SMILES): Cc1cc2nc(-c3ccccn3)c(-c3ccccn3)nc2cc1C
InChIKey: NACXMBPTPBZQHY-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.38, ALogP 4.37, HBA 4, HBD 0, PSA 51.56, QED 0.55
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3)cc1)c(Br)n2C1CCCC1
InChIKey: XPDAMMJGEHXXPI-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 11100 nM (pChEMBL 4.960000038146973)
Descriptors: MW 449.35, ALogP 6.35, HBA 5, HBD 1, PSA 65.96, QED 0.39
Compound (SMILES): CCC[n+]1cccc2c1CCC1C(O)CCCC21
InChIKey: QVONKCBUMIKHBA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): Cc1ccc(-c2nn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIKey: ZVPDNRVYHLRXLX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase receptor Ret (SINGLE PROTEIN), Homo sapiens
UniProt: P07949
Assay: Measurement of Inhibitory Activity Against RET (V804L, V804M): Regarding the conditions for measurement of in vitro inhibitory activity of compounds against RET (V804L or V804M) (i.e., RET with V804L or V804M mutation) kinase activity, the website of AnaSpec states that Srctide (GEEPLYWSFPAKKK) corresponds to the substrate peptide for reaction to measure RET kinase activity. Thus, the amino acid sequence was partly modified and biotinylated to prepare biotinylated peptides (biotin-EEPLYWSFPAKKK). The purified recombinant human RET (V804L or V804M) protein used in the test was purchased from Eurofins.To measure the inhibitory activity, first, the test compounds were individually diluted with dimethyl sulfoxide (DMSO) stepwise. Subsequently, RET (V804L or V804M) protein, the substrate peptides (the final concentration: 250 nM), magnesium chloride (the final concentration: 10 mM), ATP (the final concentration: 10 μM), and a solution of a test compound in DMSO (the final concentration of DMSO: 5%) were added to a buffer for kinase reaction (13.5 mM Tris, pH of 7.5, 2 mM dithiothreitol, 0.009% Tween-20). Each of the mixtures was incubated at 25° C. for 120 minutes to perform a kinase reaction. EDTA was then added thereto to give a final concentration of 40 mM so that the reaction was terminated. A detection solution containing Eu-labeled antiphosphotyrosine antibody PT66 (PerkinElmer) and SureLight APC-SA (PerkinElmer) was added thereto, and each mixture was allowed to stand at room temperature for 2 hours or more. Finally, the intensity of fluorescence under excitation light with a wavelength of 337 nm was measured with a PHERAstar FS (BMG Labtech) at the two wavelengths of 620 nm and 665 nm. The phosphorylation level was calculated from the ratio of the fluorescence intensity at the two wavelengths, and the compound concentration at which phosphorylation was inhibited by 50% was defined as the IC50 value (nM).
Measurement: IC50 = 3288 nM (pChEMBL 5.480000019073486)
Descriptors: MW 281.36, ALogP 3.14, HBA 5, HBD 1, PSA 69.62, QED 0.74
Compound (SMILES): CC(C)(C)c1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: KBCYRJMHJBESOS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 559.52, ALogP 7.94, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(F)c(Cl)cc2O1
InChIKey: BRXHBAFNICPNFH-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: ARI(aldose reductase inhibitor) enantiospecificity against human placental aldose reductase.
Measurement: IC50 = 49.3 nM (pChEMBL 7.309999942779541)
Descriptors: MW 274.68, ALogP 2.31, HBA 3, HBD 2, PSA 66.76, QED 0.87
Compound (SMILES): C[C@@H]1C[C@@](O)(CC(=O)O)c2cc(Cl)c(Cl)cc2O1
InChIKey: RRJBMYLAXVCLQD-SREIQFSDSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: ARI(aldose reductase inhibitor) enantiospecificity against human placental aldose reductase.
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 291.13, ALogP 2.83, HBA 3, HBD 2, PSA 66.76, QED 0.88
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1
InChIKey: JLYOTGQSNHLLQR-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Cl)cc2)c2c(N)ncnc21
InChIKey: CYTZASCNUGMIJP-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibition of tie-2 at 5 uM ATP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 300.79, ALogP 4.09, HBA 4, HBD 1, PSA 56.73, QED 0.74
Compound (SMILES): NCC1CCCC(CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-YFIBMDDPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human sst4 receptor expressed in CHO-K1 cells
Measurement: Ki = 2480 nM (pChEMBL 5.610000133514404)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
InChIKey: GTLYPMCHYLJPTD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity against p56 Lck tyrosine kinase at a concentration of 5 uM ATP.
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 344.42, ALogP 5.05, HBA 5, HBD 1, PSA 65.96, QED 0.56
Compound (SMILES): CC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: CJYJOFHMOJCKDH-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase from Lactobacillus casei
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 457.49, ALogP 1.59, HBA 8, HBD 6, PSA 187.76, QED 0.32
Compound (SMILES): Cc1c(CCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)cnc2nc(N)nc(O)c12
InChIKey: MVGRHDQQJXAAAZ-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase from Lactobacillus casei
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 453.46, ALogP 1.45, HBA 8, HBD 5, PSA 188.62, QED 0.32
Compound (SMILES): Cc1ccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)cc1C
InChIKey: JOOVAPAEQVWZMH-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 531.47, ALogP 7.26, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)[C@@H](CC(=O)O)[C@@H](c2ccc(CP(=O)(O)O)cc2)/C=C/C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: YWOITRAWXNSFNB-FETINEJHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: In vitro Growth factor receptor bound protein 2-binding affinity in in surface plasmon resonance (SPR) method
Measurement: IC50 = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 746.8, ALogP 3.81, HBA 6, HBD 7, PSA 225.22, QED 0.12
Compound (SMILES): Cc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1F
InChIKey: JJBGHSVXZJULGS-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 535.43, ALogP 7.09, HBA 4, HBD 1, PSA 41.93, QED 0.28
Compound (SMILES): COC(=O)c1ccc(-c2nc(O)c(C)s2)cc1
InChIKey: PIMOKRKXBVBGIP-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 249.29, ALogP 2.61, HBA 5, HBD 1, PSA 59.42, QED 0.83
Compound (SMILES): CCC1c2c(O)nc(N)nc2NCC1CCc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: GOKSNIJPDRLOBQ-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Mus musculus
UniProt: Q64737
Assay: Inhibition of GAR transformylase from Lactobacillus casei
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 471.51, ALogP 1.98, HBA 8, HBD 6, PSA 187.76, QED 0.3
Compound (SMILES): CCc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: AUMYXTAXBSCUHF-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 531.47, ALogP 7.21, HBA 4, HBD 1, PSA 41.93, QED 0.27
Compound (SMILES): CCc1cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)ccc1Cl
InChIKey: VHSPKQAESIGBIC-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of CETP-mediated transfer of [3H]cholesteryl ester from HDL donar particles to LDL acceptor particles in presence of buffer
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 565.91, ALogP 7.86, HBA 4, HBD 1, PSA 41.93, QED 0.24
Compound (SMILES): CCc1cc(C)cc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: BEKZFLGSXUYIRN-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 545.49, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2cccc(Cl)c2Cl)c1)C(F)(F)F
InChIKey: OFAIRANJAQCWOZ-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 572.3, ALogP 7.95, HBA 4, HBD 1, PSA 41.93, QED 0.25
Compound (SMILES): CCCC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: FVGWACKJRIODEP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 10471.29 nM (pChEMBL 4.980000019073486)
Descriptors: MW 260.4, ALogP 2.97, HBA 1, HBD 1, PSA 24.11, QED 0.83
Compound (SMILES): CCC[n+]1cccc2c1CCC1CCC(O)CC21
InChIKey: ZXASUIFTYKJPOW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): NC[C@@H]1CCC[C@H](CNC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)N2CCC3(C=Cc4ccccc43)CC2)C1
InChIKey: DAMXHAMKVXERLM-QEGDFHJFSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human sst4 receptor expressed in CHO-K1 cells
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.72, ALogP 4.73, HBA 3, HBD 4, PSA 103.25, QED 0.35
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: NHXLMOGPVYXJNR-WXZPQSMWSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human sst4 receptor expressed in CHO-K1 cells
Measurement: Ki = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 1637.91
Compound (SMILES): NCCCCNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: XSTKTMFJIRQIMS-UHFFFAOYSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Binding affinity towards human sst4 receptor expressed in CHO-K1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 3.7, HBA 3, HBD 4, PSA 103.25, QED 0.37
Compound (SMILES): COc1cc(OC2CCN(Cc3ccc[n+]([O-])c3C)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SKWSXDUHUVMPBT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Displacement of [3H]-oxytocin from oxytocin receptor in rat uterus tissue
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 586.69, ALogP 4.44, HBA 7, HBD 0, PSA 98.49, QED 0.3
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3[N+](=O)[O-])cc2)c2c(N)ncnc21
InChIKey: PWEMILVNKQAISL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 389.42, ALogP 4.96, HBA 7, HBD 1, PSA 109.1, QED 0.38
Compound (SMILES): Nc1ncnc2c1c(-c1ccc(Oc3ccccc3O)cc1)cn2C1CCCC1
InChIKey: LYBNLOMPRHYDRF-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 386.46, ALogP 5.29, HBA 6, HBD 2, PSA 86.19, QED 0.5
Compound (SMILES): COc1ccccc1Oc1ccc(-c2cn(C3CCCC3)c3ncnc(N)c23)cc1
InChIKey: QHGOOYBPYMDOFS-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 400.48, ALogP 5.6, HBA 6, HBD 1, PSA 75.19, QED 0.47
Compound (SMILES): OC(CN(Cc1cccc(OC(F)(F)C(F)F)c1)c1cccc(Oc2ccc3c(c2)CCCC3)c1)C(F)(F)F
InChIKey: PAYVDVGQXAVUIO-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Compound was tested in vitro for inhibitory activity against recombinant human cholesteryl ester transfer protein in human serum
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 557.51, ALogP 7.52, HBA 4, HBD 1, PSA 41.93, QED 0.26
Compound (SMILES): Oc1ccc([C@@H]2Sc3cc(O)ccc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: TWZNCTCQAGRUGQ-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: In vitro binding affinity for Estrogen receptor alpha in HEK293 cells
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): c1csc(-c2cnc3ccccc3n2)c1
InChIKey: ADGDUIDDAMQKAG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 212.28, ALogP 3.36, HBA 3, HBD 0, PSA 25.78, QED 0.62
Compound (SMILES): CCC[n+]1cccc2c1CCC1CC(O)CCC21
InChIKey: JBJOLGADJZFNKD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 724.44 nM (pChEMBL 6.139999866485596)
Descriptors: MW 246.37, ALogP 2.57, HBA 1, HBD 1, PSA 24.11, QED 0.8
Compound (SMILES): Oc1ccc(C2=C(c3ccc(OCCN4CCCCC4)cc3)Oc3ccc(O)cc3S2)cc1
InChIKey: UVCNFCMLDVBLRS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro binding affinity for Estrogen receptor beta in HEK293 cells
Measurement: IC50 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 461.58, ALogP 5.97, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)NCCCCCN1[C@@H]2CC[C@H]1CC(c1c[nH]c3ccc(O)cc13)C2
InChIKey: UXMACHURRRRGBT-QYUCKZHOSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of [125I]MCP-1 binding to the cloned C-C chemokine receptor type 2B expressed in CHO cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 526.51, ALogP 6.89, HBA 3, HBD 3, PSA 68.36, QED 0.21
Compound (SMILES): CCCN(Cc1ccccc1)[C@@H]1CCc2c(F)cccc2C1
InChIKey: IZRKKTGXKLIJDE-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 297.42, ALogP 4.6, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CCCCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: ZIUSEXYMNHXTCK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested in vitro for binding affinity against Dopamine receptor D2 using [3H]-spiperone as radioligand
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCN1CCCC2c3cc(O)ccc3CCC21
InChIKey: LGRLJXCJYMYBLM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCN1CCCC2c3ccc(O)cc3CCC21
InChIKey: BGWNOOWFGJBORE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 245.37, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): Cc1cccc(Oc2cccc(N(Cc3cccc(OC(F)(F)C(F)F)c3)CC(O)C(F)(F)F)c2)c1
InChIKey: CLPUWZXVKKDOLP-UHFFFAOYSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P22687
Assay: Inhibition of CETP in rabbit serum after 1 hr by fluorescent cholesteryl esters transfer assay
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 517.44, ALogP 6.95, HBA 4, HBD 1, PSA 41.93, QED 0.3
Compound (SMILES): CC(C)n1cc(-c2ccc(Oc3ccccc3N)cc2)c2c(N)ncnc21
InChIKey: ITJWOPPSOKMWCK-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.43, ALogP 4.64, HBA 6, HBD 2, PSA 91.98, QED 0.52
Compound (SMILES): O=C1NC(=S)S/C1=C\C=C\c1ccc([N+](=O)[O-])o1
InChIKey: VGDGBMXDKZEVTF-YDCWOTKKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 282.3, ALogP 2.23, HBA 6, HBD 1, PSA 85.38, QED 0.4
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccc(N)cc3)cc2)c2c(N)ncnc21
InChIKey: QJSJCFHSACXKCC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 373.46, ALogP 4.81, HBA 6, HBD 2, PSA 91.98, QED 0.5
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3ccc(O)cc3)cc2)c2c(N)ncnc21
InChIKey: YAUXUMSQGNPGQC-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 374.44, ALogP 4.93, HBA 6, HBD 2, PSA 86.19, QED 0.53
Compound (SMILES): CC(C)(C)n1cc(-c2ccc(Oc3cccc(N)c3)cc2)c2c(N)ncnc21
InChIKey: OSYIMIXLSSLOOL-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Inhibitory activity against tie-2 at a concentration of 5 uM ATP.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 373.46, ALogP 4.81, HBA 6, HBD 2, PSA 91.98, QED 0.5
Compound (SMILES): CC(/C=C/C1CC1(C)c1ccc2c(c1)C(C)(C)CCC2(C)C)=C\C(=O)O
InChIKey: BOOOLEGQBVUTKC-YWRSBGDESA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Compound was tested for functional activity in CV-1 cells transfected with an expression vector for retinoic acid receptor beta using transactivation assay
Measurement: EC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 352.52, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.54