lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21
InChIKey: NVSKXWGRIBCWNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in Sf9 cells by GTP-europium binding assay
Measurement: EC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 453.48, ALogP 5.45, HBA 6, HBD 1, PSA 96.74, QED 0.37
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccncc4C#N)no3)ccc21
InChIKey: XFIKTRAACXFYRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 2.6 nM (pChEMBL 8.585000038146973)
Descriptors: MW 436.48, ALogP 4.7, HBA 7, HBD 1, PSA 109.63, QED 0.41
Compound (SMILES): O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
InChIKey: IFVGQKHFUZRWNA-ZPZFBZIMSA-L
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of recombinant SHP2 (262 to 532 amino acids) (unknown origin) incubated for 1 hr using 10 uM DiFMUP by DiFMUP assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: UNCWHIJFMMDYME-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 96700 nM (pChEMBL 4.010000228881836)
Descriptors: MW 362.32, ALogP 1.61, HBA 7, HBD 3, PSA 151, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3cnccc3N)ccc2c1
InChIKey: WAIWXNYKRBBVSH-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 expressed in insect microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 250.3, ALogP 3.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): COc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: SEXSHORPOJSDHK-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 expressed in insect microsomes
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(C4CCOCC4)no3)ccc21
InChIKey: BIBAWIYLLKCXHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 418.5, ALogP 4.66, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccc(Cl)cc2c1
InChIKey: WKGLRZUKOWJGKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 431.25, ALogP 5.3, HBA 5, HBD 1, PSA 80.91, QED 0.46
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ncc(Cl)cc2c1
InChIKey: GUXZMJXQQKUUOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 432.24, ALogP 4.7, HBA 6, HBD 1, PSA 93.8, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: SUFGFZIEEOBOMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 486.83, ALogP 5.61, HBA 7, HBD 1, PSA 90.14, QED 0.36
Compound (SMILES): CC(C)NS(=O)(=O)c1ccc2c(c1)/C(=N/Nc1cccc(C(=O)O)c1)C(=O)N2
InChIKey: UHEDDJMRJJHKNO-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 37100 nM (pChEMBL 4.429999828338623)
Descriptors: MW 402.43, ALogP 1.84, HBA 6, HBD 4, PSA 136.96, QED 0.54
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(Cl)cc3)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: AVRGOCDNYXWVMM-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition Assay: NSC-87877 ranked among top 10% (175th) of the compounds with the best GLIDE scores for the docking to the human Shp2 PTP domain in our virtual screening of 2368 3D structures derived from the NCI Diversity Set. Computer docking of NSC-87877 (FIG. 2) suggested that the B-ring sulfonic acid group forms hydrogen bond with the backbone NH group of Arg-465. Arg-465 is a conserved residue in the PTP signature motif (motif 9) VHCSXGXGR[T/S]G located at the base of the PTP catalytic cleft (Andersen et al., 2001). The A-ring sulfonic acid forms hydrogen bonds with the side-chain NH3 group of Lys-280 and the side-chain NH2 group of Asn-281. Lys-280/Asn-281 are non-conserved PTP residues located adjacent to the phosphotyrosine recognition loop (motif 1) (Andersen et al., 2001). The interaction between aromatic rings of the compound and the protein contributes to the binding through hydrophobic stabilization.
Measurement: IC50 = 10120 nM (pChEMBL 5)
Descriptors: MW 485.91, ALogP 3.5, HBA 7, HBD 3, PSA 142.8, QED 0.35
Compound (SMILES): COc1ccc2cc(-c3cncc(C(C)=O)c3)ccc2c1
InChIKey: PECISPDQTYCDOA-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 expressed in insect microsomes
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 277.32, ALogP 4.11, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nnc(N2CCCCC2)s1
InChIKey: LZJGVMWZHJLDFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 436.9, ALogP 3.94, HBA 8, HBD 1, PSA 97.04, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1
InChIKey: JQBYRVOBEAOVDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 413.76, ALogP 5.12, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: WLVORWCZCJGRGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 448.2, ALogP 5.77, HBA 4, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)nc1
InChIKey: OEKIQSIIDRYSEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 414.75, ALogP 4.51, HBA 5, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): N#Cc1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: AZLFGSQKXKYODE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 469.78, ALogP 4.31, HBA 7, HBD 1, PSA 113.93, QED 0.51
Compound (SMILES): CC(C)(C)c1ncc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: OLHXKPCTKJZNJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 403.85, ALogP 4.19, HBA 6, HBD 1, PSA 93.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: LCXPPKCDKPVXLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 392.82, ALogP 4.39, HBA 6, HBD 1, PSA 94.05, QED 0.69
Compound (SMILES): N#Cc1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: YVAYPXZJQGIWMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 455.8, ALogP 4.78, HBA 7, HBD 1, PSA 96.86, QED 0.39
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)ccc2c1
InChIKey: SGBOBLSELUHWRG-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of human recombinant CYP2B6 expressed in insect microsomes
Measurement: IC50 = 16540 nM (pChEMBL 4.78000020980835)
Descriptors: MW 285.35, ALogP 5.06, HBA 2, HBD 0, PSA 22.12, QED 0.51
Compound (SMILES): CC(C)(C)c1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: ZPMCQPHGBGPKNX-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 378.84, ALogP 4.86, HBA 6, HBD 1, PSA 76.98, QED 0.62
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3nc4ccc(Cl)cc4s3)n2)c(Cl)c1
InChIKey: XABIDAQFJJMTAS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 423.3, ALogP 5.84, HBA 6, HBD 1, PSA 63.84, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: QIYABHDIJFHOEJ-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 417.27, ALogP 5.78, HBA 5, HBD 1, PSA 63.84, QED 0.4
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncc(OC(F)(F)F)cc4c3)n2)c(Cl)c1
InChIKey: HBTYATWGNXKNSB-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 466.82, ALogP 6.02, HBA 6, HBD 1, PSA 73.07, QED 0.27
Compound (SMILES): Fc1ccc(-c2noc(CCCNc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: UBHDNCMVRICFAM-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 382.83, ALogP 5.12, HBA 5, HBD 1, PSA 63.84, QED 0.47
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)NCc3ccc(F)cc3)cc2/C1=N/Nc1cccc(C(=O)O)c1
InChIKey: ABVSYWGFUNXYAC-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 14500 nM (pChEMBL 4.840000152587891)
Descriptors: MW 468.47, ALogP 2.77, HBA 6, HBD 4, PSA 136.96, QED 0.39
Compound (SMILES): Fc1ccc(-c2noc(CCCOc3cnc4ccc(Cl)cc4c3)n2)c(Cl)c1
InChIKey: VKLHWQFWOJTEBS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 418.26, ALogP 5.74, HBA 5, HBD 0, PSA 61.04, QED 0.37
Compound (SMILES): CC(C)(C)c1ncc(OCCCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: GASFAQIEJVLYMT-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 390.85, ALogP 4.63, HBA 6, HBD 0, PSA 73.93, QED 0.57
Compound (SMILES): Fc1ccc(-c2noc(CCCCc3ccc4ncccc4c3)n2)c(Cl)c1
InChIKey: FSUSWHJMGXMKBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Agonist activity at human recombinant CB2 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 381.84, ALogP 5.64, HBA 4, HBD 0, PSA 51.81, QED 0.41
Compound (SMILES): CC(C)C(=O)c1c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c(O)c([C@H](C2=C(O)C(C)(C)C(=O)C(C)(C)C2=O)C(C)C)c1O
InChIKey: BIHONVMOJSPPFL-RTBURBONSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX-1 in human platelet using arachidonic acid as substrate assessed as formation of 12-HHT preincubated for 10 mins followed by substrate addition measured after 5 mins by HPLC analysis
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 668.82, ALogP 7.15, HBA 10, HBD 5, PSA 186.5, QED 0.14
Compound (SMILES): OC1(c2ccncc2)CCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: NPTCBAGFEZBWJN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 3231 nM (pChEMBL 5.489999771118164)
Descriptors: MW 305.35, ALogP 4.07, HBA 2, HBD 1, PSA 33.12, QED 0.77
Compound (SMILES): OCCn1cc(-c2ccc3c(c2)CC/C3=N\O)c(-c2ccncc2)n1
InChIKey: DEZZLWQELQORIU-RELWKKBWSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of B-Raf
Measurement: Ki = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 334.38, ALogP 2.73, HBA 6, HBD 2, PSA 83.53, QED 0.57
Compound (SMILES): O=C1Nc2ccc(C(=O)O)cc2/C1=N/Nc1ccccc1C(=O)O
InChIKey: CUGFLOKHGAUBLN-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 325.28, ALogP 1.85, HBA 5, HBD 4, PSA 128.09, QED 0.64
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCC3(O)c2ccncc2)cc1F
InChIKey: VKGRHANZJPGGQL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 3364 nM (pChEMBL 5.46999979019165)
Descriptors: MW 335.38, ALogP 4.08, HBA 3, HBD 1, PSA 42.35, QED 0.78
Compound (SMILES): OC1(c2ccncc2)CCCc2cc(-c3ccc(F)cc3)ccc21
InChIKey: GOEOPYMHOCPWHT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 8757 nM (pChEMBL 5.059999942779541)
Descriptors: MW 319.38, ALogP 4.46, HBA 2, HBD 1, PSA 33.12, QED 0.76
Compound (SMILES): OC1(c2ccncc2)CCCc2cc(-c3ccc(F)c(F)c3)ccc21
InChIKey: ZKPQJJRSNGTTFM-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibition of human CYP11B2 expressed in hamster V79MZh11B2 cells
Measurement: IC50 = 1676 nM (pChEMBL 5.78000020980835)
Descriptors: MW 337.37, ALogP 4.6, HBA 2, HBD 1, PSA 33.12, QED 0.74
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CCCC3(O)c2ccncc2)cc1F
InChIKey: LRECNGBVUUBJSA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 15190 nM (pChEMBL 4.820000171661377)
Descriptors: MW 349.4, ALogP 4.47, HBA 3, HBD 1, PSA 42.35, QED 0.76
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC(C)(C)CC(C)(C)C)C(=O)CO
InChIKey: PHWAVYHCWKVPOP-ZZWRUXBSSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 547.71, ALogP 4.84, HBA 6, HBD 3, PSA 112.93, QED 0.45
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1
InChIKey: NPTYKZWLTCILPL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 4199 nM (pChEMBL 5.380000114440918)
Descriptors: MW 301.36, ALogP 5.27, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1F
InChIKey: MCXOBRFKSNUMRX-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 3643 nM (pChEMBL 5.440000057220459)
Descriptors: MW 319.35, ALogP 5.4, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1O
InChIKey: JMBWJWVAQBXXJN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 315.37, ALogP 4.54, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): C[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(OC(=O)NC1CCCCC1)C(=O)CO
InChIKey: RITZPFDVXSENFR-YCUXZELOSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 517.64, ALogP 3.96, HBA 6, HBD 3, PSA 112.93, QED 0.52
Compound (SMILES): C[C@H](NC(=O)O[C@]1(C(=O)CO)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C)c1ccccc1
InChIKey: BLPNJKOYOIDEJJ-KIUPRAQXSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of human progesterone receptor
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 539.64, ALogP 4.39, HBA 6, HBD 3, PSA 112.93, QED 0.51
Compound (SMILES): N=C1N[C@H]2[C@H](COC(N)=O)NC(=N)N3CCC(O)(O)[C@]23N1
InChIKey: RPQXVSUAYFXFJA-HGRQIUPRSA-N
Target: Sodium channel protein type 3 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NY46
Assay: Inhibition of human Nav1.3 expressed in HEK293 cells by electrophysiology assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 299.29, ALogP -3.43, HBA 6, HBD 8, PSA 179.81, QED 0.24
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCC=C3c2ccncc2)cc1F
InChIKey: PXOBFFWELDGRSQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 2114 nM (pChEMBL 5.670000076293945)
Descriptors: MW 317.36, ALogP 4.97, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCC3c2ccncc2)cc1
InChIKey: OLPCUEGEMPLTMM-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 1093 nM (pChEMBL 5.960000038146973)
Descriptors: MW 289.35, ALogP 4.97, HBA 1, HBD 0, PSA 12.89, QED 0.65
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1
InChIKey: NBDGMNQECKEFTB-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 2173 nM (pChEMBL 5.659999847412109)
Descriptors: MW 303.38, ALogP 5.36, HBA 1, HBD 0, PSA 12.89, QED 0.62
Compound (SMILES): Cl.Fc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1F
InChIKey: YGKYXFALHGAEIL-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 321.37, ALogP 5.5, HBA 1, HBD 0, PSA 12.89, QED 0.61
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccccc1C(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QUIFDUAAKRRGSP-YROCYRMSSA-N
Target: Coagulation factor IX (SINGLE PROTEIN), Homo sapiens
UniProt: P00740
Assay: Inhibition of human factor 9a
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UOQJQMMSQNJBLQ-YROCYRMSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): Br.Oc1ccc(-c2ccc3c(c2)CCCC3c2ccncc2)cc1F
InChIKey: AFXBTOVGCMXHEH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of recombinant CYP3A4 expressed in baculovirus-infected insect microsomes
Measurement: IC50 = 3386 nM (pChEMBL 5.46999979019165)
Descriptors: MW 319.38, ALogP 5.06, HBA 2, HBD 1, PSA 33.12, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1ccc(C(=O)O)cc1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FWOXSVVFODBOGQ-YROCYRMSSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 588.69, ALogP 0.57, HBA 7, HBD 7, PSA 234.63, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCC(N)=O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BVRYSOCIONUZJI-RFVSGWPVSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki = 259 nM (pChEMBL 6.590000152587891)
Descriptors: MW 576.63, ALogP -1.1, HBA 8, HBD 8, PSA 254.86, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)[C@@H](C)O)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: AXPWDMKWJUPXPM-NQERJWCQSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 579.7, ALogP 0.39, HBA 8, HBD 7, PSA 211.77, QED 0.11
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(CCCCC)c(C(=O)O)c1O
InChIKey: WVOLTBSCXRRQFR-DLBZAZTESA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6RI86
Assay: Agonist activity at rat TRPA1 channel expressed in HEK293 cells assessed as increase in intracellular calcium influx
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 358.48, ALogP 5.54, HBA 3, HBD 3, PSA 77.76, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NS(=O)(=O)Cc1cccc(C(=O)O)c1)C(=O)N[C@@H](CCSC)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FTSMHGMRYKGZGU-RTFZILSDSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human factor 11a
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 591.76, ALogP 2.06, HBA 7, HBD 6, PSA 191.54, QED 0.13
Compound (SMILES): O=C(O)[C@@H]1c2ccccc2C(=O)N(Cc2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIKey: XIYILCWDRBCFJW-RTWAWAEBSA-N
Target: E3 ubiquitin-protein ligase Mdm2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00987
Assay: Binding affinity to human recombinant Mdm2 T101W mutant expressed in Escherichia coli BL21 (DE3) cells by NMR ligand-protein binary titration
Measurement: Kd = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.3, ALogP 5.56, HBA 2, HBD 1, PSA 57.61, QED 0.59
Compound (SMILES): CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1
InChIKey: QXACEHWTBCFNSA-SFQUDFHCSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPv1 receptor expressed in HEK293 cells assessed as inhibition of 0.1 um capsaicin-induced stimulation of intracellular calcium level using Fluo4-AM dye based fluorimetric assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 316.49, ALogP 6.07, HBA 2, HBD 2, PSA 40.46, QED 0.43
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: JKMFJIMTIXQDHF-KRCBVYEFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: Ki = 14.96 nM (pChEMBL 7.829999923706055)
Descriptors: MW 600.72, ALogP 2.27, HBA 7, HBD 4, PSA 151.06, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: MUCJBMLSOAIPBH-ORYMTKCHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to MOP (unknown origin)
Measurement: Ki = 50.35 nM (pChEMBL 7.300000190734863)
Descriptors: MW 628.77, ALogP 3.05, HBA 7, HBD 4, PSA 151.06, QED 0.23
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: DYJBCVKMYPRGRR-BJUDXGSMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(F)cc13)C2
InChIKey: HKMJCOCCPVLYPB-BJUDXGSMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 1485 nM (pChEMBL 5.829999923706055)
Descriptors: MW 338.43, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: RFZOKJQQTZLOBO-BJUDXGSMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(Br)cc13)C2
InChIKey: VTAMJLRZTZEHBO-BJUDXGSMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 3490 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.33, ALogP 4.93, HBA 2, HBD 1, PSA 28.26, QED 0.66
Compound (SMILES): [11CH3]Oc1ccc2c(c1)CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: IGIFNSQJPOGUFY-BJUDXGSMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): [11CH3]Oc1cccc2c1CCN(CCCc1c[nH]c3ccc(I)cc13)C2
InChIKey: BZXPKSLKLWOLEJ-BJUDXGSMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [3H]WIN-35428 from human DAT expressed in HEK293 cells
Measurement: Ki = 1155 nM (pChEMBL 5.940000057220459)
Descriptors: MW 446.33, ALogP 4.77, HBA 2, HBD 1, PSA 28.26, QED 0.57
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCCN(Cc3ccccc3)C2=O)c1
InChIKey: XKXGRRZAMDHVGR-CPCREDONSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 620.74, ALogP 4.24, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)[C@@H]2NCN(Cc3ccccc3)C2=O)c1
InChIKey: HZWNNIVRFLRAQW-CHQNGUEUSA-N
Target: Cathepsin E (SINGLE PROTEIN), Homo sapiens
UniProt: P14091
Assay: Inhibition of cathepsin E
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 606.71, ALogP 4.2, HBA 5, HBD 3, PSA 101.98, QED 0.27
Compound (SMILES): [3H]C([3H])([3H])Oc1cc(I)c(OC)cc1CCNCc1ccccc1OC([3H])([3H])[3H]
InChIKey: ZFUOLNAKPBFDIJ-VQBNBCTGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity to mu opioid receptor
Measurement: Ki = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 427.28, ALogP 3.65, HBA 4, HBD 1, PSA 39.72, QED 0.52
Compound (SMILES): O=C(O)/C=C/C(=O)Nc1ccc(Oc2cccc(Oc3ccc(NC(=O)/C=C/C(=O)O)cc3)c2)cc1
InChIKey: HZFPOTBCYPWQSH-QUMQEAAQSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium concentration
Measurement: IC50 = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 488.45, ALogP 4.43, HBA 6, HBD 4, PSA 151.26, QED 0.31
Compound (SMILES): N=C(N)SCc1ccccc1
InChIKey: GTRLQRHWPXEBLF-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 166.25, ALogP 1.81, HBA 2, HBD 2, PSA 49.87, QED 0.52
Compound (SMILES): N=C(N)SCCN
InChIKey: NWPCXGGYSQHQGM-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 119.19, ALogP -0.43, HBA 3, HBD 3, PSA 75.89, QED 0.34
Compound (SMILES): N=C(N)SCCc1ccc(CCSC(=N)N)cc1
InChIKey: FZWGDUUJDZCYJR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 282.44, ALogP 2.02, HBA 4, HBD 4, PSA 99.74, QED 0.47
Compound (SMILES): O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: HIGRLDNHDGYWQJ-UHFFFAOYSA-P
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of VX-inhibited human acetylcholinesterase assessed as dissociation constant incubated for 60 mins using ATChI substrate by DTNB dye based UV-visible spectrophotometry
Measurement: Kd = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3)[nH]c2n1
InChIKey: ZCULMARKDXJUJE-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R-mediated proliferation of mouse NIH/3T3 cells after 48 hrs by MTT assay
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.28, ALogP 4.64, HBA 4, HBD 3, PSA 79.62, QED 0.47
Compound (SMILES): Nc1nc(Nc2cccc(Br)c2)c2cc(Cc3ccccc3Cl)[nH]c2n1
InChIKey: ISXTVMIMVFTRIL-UHFFFAOYSA-N
Target: Insulin-like growth factor 1 receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q60751
Assay: Inhibition of IGF1R-mediated proliferation of mouse NIH/3T3 cells after 48 hrs by MTT assay
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 428.72, ALogP 5.29, HBA 4, HBD 3, PSA 79.62, QED 0.41
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)NCC(=O)Nc1ccccc1
InChIKey: JQERUKPESNWSQA-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Negative logarithm of the molar concentration of an agonist to produce 50% of the maximum effect in guinea pig ileum (mu receptor) determined by Salvadori et al.
Measurement: EC50 = 2.57 nM (pChEMBL 8.59000015258789)
Descriptors: MW 500.6, ALogP 2.59, HBA 5, HBD 4, PSA 124.76, QED 0.4
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCn3nnc(-c4ccccc4F)n3)ccc21
InChIKey: HMRUGQIFAQWKBQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 428.47, ALogP 4.64, HBA 6, HBD 1, PSA 77.63, QED 0.43
Compound (SMILES): C=C(C)[C@@H]1CCC(C)=C[C@H]1c1c(O)cc(O)cc1CCCCC
InChIKey: YWEZXUNAYVCODW-RBUKOAKNSA-N
Target: N-arachidonyl glycine receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q8K1Z6
Assay: Agonist activity at mouse GPR18 expressed in CHO cells assessed as activation by measuring beta-arrestin2 recruitment incubated for 90 mins by luminescence based assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.47, ALogP 5.85, HBA 2, HBD 2, PSA 40.46, QED 0.51
Compound (SMILES): CS(=O)(=O)c1ccc(-c2[nH]c3ccccc3c2-c2ccc(F)cc2)cc1
InChIKey: QQNWTSVELIVSMY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: Inhibition of COX2 in Mus musculus (mouse) peritoneal macrophage
Measurement: IC50 = 0.01995 nM (pChEMBL 10.699999809265137)
Descriptors: MW 365.43, ALogP 5.04, HBA 2, HBD 1, PSA 49.93, QED 0.55
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)c1nc2ccccc2[nH]1
InChIKey: USVQTDLSVBRMCR-YGPDHOBYSA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Agonist activity at mu opioid receptor in Hartley guinea pig ileum myenteric plexus longitudinal muscle assessed as inhibition of electrically-stimulated muscle contraction
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 555.64, ALogP 3.04, HBA 6, HBD 5, PSA 161.64, QED 0.22
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4)no3)ccc21
InChIKey: LWGMCCRZWULJJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 428.47, ALogP 5.57, HBA 5, HBD 1, PSA 72.95, QED 0.38
Compound (SMILES): Cc1cc(-c2cc(-c3ccccc3)[nH]c(=O)n2)ccc1O
InChIKey: MHPMAOLCNNEBOA-UHFFFAOYSA-N
Target: Cell division cycle 7-related protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: O00311
Assay: Inhibition of N-terminus Myc-tagged human CDC7 expressed in Escherichia coli by chemiluminescence assay in presence of ATP
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 278.31, ALogP 3.12, HBA 3, HBD 2, PSA 65.98, QED 0.76
Compound (SMILES): O=c1nc(-c2ccc3[nH]ncc3c2)cc(-c2ccccc2)[nH]1
InChIKey: UXUQVXDYXKMCGA-UHFFFAOYSA-N
Target: ALK tyrosine kinase receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UM73
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: ALK
Measurement: Ki > 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 288.31, ALogP 2.98, HBA 3, HBD 2, PSA 74.43, QED 0.6
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)NCc1ccccc1
InChIKey: RBFLTKCFTXQSNZ-KCHLEUMXSA-N
Target: Mu-opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8CGM4
Assay: Antagonist activity at mu opioid receptor in Hartley guinea pig ileum myenteric plexus longitudinal muscle assessed as effect on endomorphin 2-induced response
Measurement: Kd = 549.54 nM (pChEMBL 6.260000228881836)
Descriptors: MW 572.66, ALogP 2.11, HBA 6, HBD 5, PSA 162.06, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4Cl)no3)ccc21
InChIKey: VXLOUNWARGZFRH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 462.91, ALogP 6.23, HBA 5, HBD 1, PSA 72.95, QED 0.32
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C)no3)ccc21
InChIKey: SSHGXSSBOQFBGD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 442.49, ALogP 5.88, HBA 5, HBD 1, PSA 72.95, QED 0.36
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccc(F)cc4C#N)no3)ccc21
InChIKey: NVSKXWGRIBCWNF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Agonist activity at human recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.48, ALogP 5.45, HBA 6, HBD 1, PSA 96.74, QED 0.37
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(-c4ccncc4C#N)no3)ccc21
InChIKey: XFIKTRAACXFYRM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 436.48, ALogP 4.7, HBA 7, HBD 1, PSA 109.63, QED 0.41
Compound (SMILES): O=S(=O)([O-])c1ccc2cc(/N=N/c3cc(S(=O)(=O)[O-])c4cccnc4c3O)ccc2c1.[Na+].[Na+]
InChIKey: IFVGQKHFUZRWNA-ZPZFBZIMSA-L
Target: Tyrosine-protein phosphatase non-receptor type 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q06124
Assay: Inhibition of human recombinant SHP2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 459.46, ALogP 4, HBA 8, HBD 3, PSA 166.58, QED 0.3
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)O)cc2/C1=N/Nc1ccccc1[N+](=O)[O-]
InChIKey: UNCWHIJFMMDYME-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 362.32, ALogP 1.61, HBA 7, HBD 3, PSA 151, QED 0.42
Compound (SMILES): COc1ccc2cc(-c3cnccc3N)ccc2c1
InChIKey: WAIWXNYKRBBVSH-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in insect microsomes
Measurement: IC50 = 48970 nM (pChEMBL 4.309999942779541)
Descriptors: MW 250.3, ALogP 3.49, HBA 3, HBD 1, PSA 48.14, QED 0.76
Compound (SMILES): COc1cncc(-c2ccc3cc(OC)ccc3c2)c1
InChIKey: SEXSHORPOJSDHK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in insect microsomes
Measurement: IC50 = 1888 nM (pChEMBL 5.71999979019165)
Descriptors: MW 265.31, ALogP 3.92, HBA 3, HBD 0, PSA 31.35, QED 0.72
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CCc3nc(C4CCOCC4)no3)ccc21
InChIKey: BIBAWIYLLKCXHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 418.5, ALogP 4.66, HBA 6, HBD 1, PSA 82.18, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ccc(Cl)cc2c1
InChIKey: WKGLRZUKOWJGKM-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 431.25, ALogP 5.3, HBA 5, HBD 1, PSA 80.91, QED 0.46
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1cnc2ncc(Cl)cc2c1
InChIKey: GUXZMJXQQKUUOL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 432.24, ALogP 4.7, HBA 6, HBD 1, PSA 93.8, QED 0.49
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nc2ccc(OC(F)(F)F)cc2s1
InChIKey: SUFGFZIEEOBOMA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 486.83, ALogP 5.61, HBA 7, HBD 1, PSA 90.14, QED 0.36
Compound (SMILES): COc1ccc2cc(-c3cncc(C(C)=O)c3)ccc2c1
InChIKey: PECISPDQTYCDOA-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4 expressed in insect microsomes
Measurement: IC50 = 9070 nM (pChEMBL 5.039999961853027)
Descriptors: MW 277.32, ALogP 4.11, HBA 3, HBD 0, PSA 39.19, QED 0.68
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1nnc(N2CCCCC2)s1
InChIKey: LZJGVMWZHJLDFT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.9, ALogP 3.94, HBA 8, HBD 1, PSA 97.04, QED 0.62
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)cc1
InChIKey: JQBYRVOBEAOVDD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 413.76, ALogP 5.12, HBA 4, HBD 1, PSA 68.02, QED 0.59
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)c(Cl)c1
InChIKey: WLVORWCZCJGRGP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 448.2, ALogP 5.77, HBA 4, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): Nc1nc(=O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2C=O
InChIKey: VVIAGPKUTFNRDU-ABLWVSNPSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 473.45, ALogP -0.73, HBA 9, HBD 7, PSA 219.84, QED 0.21
Compound (SMILES): O=C(CCc1nc(-c2ccc(F)cc2Cl)no1)Nc1ccc(C(F)(F)F)nc1
InChIKey: OEKIQSIIDRYSEZ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 414.75, ALogP 4.51, HBA 5, HBD 1, PSA 80.91, QED 0.62
Compound (SMILES): N#Cc1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: AZLFGSQKXKYODE-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 469.78, ALogP 4.31, HBA 7, HBD 1, PSA 113.93, QED 0.51
Compound (SMILES): CC(C)(C)c1ncc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)cn1
InChIKey: OLHXKPCTKJZNJB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 403.85, ALogP 4.19, HBA 6, HBD 1, PSA 93.8, QED 0.69
Compound (SMILES): CC(C)(C)c1cc(NC(=O)CCc2nc(-c3ccc(F)cc3Cl)no2)no1
InChIKey: LCXPPKCDKPVXLH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 392.82, ALogP 4.39, HBA 6, HBD 1, PSA 94.05, QED 0.69
Compound (SMILES): N#Cc1cc(NCCCc2nc(-c3ccc(F)cc3Cl)no2)cnc1OCC(F)(F)F
InChIKey: YVAYPXZJQGIWMD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Agonist activity at rat recombinant CB1 receptor expressed in CHO-K1 cells assessed as inhibition of forskolin-stimulated intracellular cAMP level
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 455.8, ALogP 4.78, HBA 7, HBD 1, PSA 96.86, QED 0.39
Compound (SMILES): COc1ccc2cc(-c3cncc4ccccc34)ccc2c1
InChIKey: SGBOBLSELUHWRG-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human recombinant CYP2C9 expressed in insect microsomes
Measurement: IC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.35, ALogP 5.06, HBA 2, HBD 0, PSA 22.12, QED 0.51