lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1C1CC1
InChIKey: LOQSXWCBLGWFAE-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: JYGLXZOMRUYMBD-KSLUQBJVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 489.99, ALogP 4.17, HBA 4, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: PFBYQYZXEMYQMF-HMBBNITOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 504.02, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): CC(C)(C)N1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: ZYRMZCQXHXDRBU-VSUDMRMVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 1.39 nM (pChEMBL 8.859999656677246)
Descriptors: MW 533.06, ALogP 4.4, HBA 4, HBD 1, PSA 83.55, QED 0.63
Compound (SMILES): CCCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: LKKZOKBTFIMOBZ-FHTGRLLHSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 518.05, ALogP 4.95, HBA 4, HBD 1, PSA 80.31, QED 0.61
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2CS1(=O)=O
InChIKey: VWPBQGYFODMQHR-ZTXFAYBPSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 503.03, ALogP 5.3, HBA 4, HBD 0, PSA 68.28, QED 0.57
Compound (SMILES): O=S1(=O)NC[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2N1C1CC1
InChIKey: LOQSXWCBLGWFAE-JQOQJDEVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 517.02, ALogP 3.77, HBA 4, HBD 1, PSA 83.55, QED 0.67
Compound (SMILES): CC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: JYGLXZOMRUYMBD-KSLUQBJVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 489.99, ALogP 4.17, HBA 4, HBD 1, PSA 80.31, QED 0.7
Compound (SMILES): CCC1C[C@@H]2C[C@](c3cc(F)ccc3F)(S(=O)(=O)c3ccc(Cl)cc3)CC[C@@H]2NS1(=O)=O
InChIKey: PFBYQYZXEMYQMF-HMBBNITOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 504.02, ALogP 4.56, HBA 4, HBD 1, PSA 80.31, QED 0.66
Compound (SMILES): Cn1cc(C=O)c2ccccc21
InChIKey: KXYBYRKRRGSZCX-UHFFFAOYSA-N
Target: Inosine-5'-monophosphate dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P12268
Assay: Inhibition of IMPDH2
Measurement: IC50 = 6840 nM (pChEMBL 5.170000076293945)
Descriptors: MW 159.19, ALogP 1.99, HBA 2, HBD 0, PSA 22, QED 0.58
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)c1ccc(F)cc1)c1ccc(S(C)(=O)=O)cc1
InChIKey: KNVLHSLMSJUURQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Inhibition of human GST-PDE4A
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 644.79, ALogP 7.13, HBA 6, HBD 0, PSA 101.48, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: BZKLWACICJITOJ-QBZCPKQRSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibition of cathepsin B
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 670.87, ALogP 4.04, HBA 7, HBD 4, PSA 159.77, QED 0.19
Compound (SMILES): CC(c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1)N(C(=O)C1CC1)c1ccc(S(C)(=O)=O)cc1
InChIKey: BVJRFNKHFQRJTE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 590.77, ALogP 6.09, HBA 6, HBD 0, PSA 101.48, QED 0.25
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC(C)(C)C(=O)O)ccc2c1)n1ccnc1)N(C)C
InChIKey: YLMRCYCGLCIPMC-IERDGZPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 395.5, ALogP 4.07, HBA 5, HBD 1, PSA 67.59, QED 0.62
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2c3ccccc3CN2C)CC1
InChIKey: CXNCKVKDTNIURI-XQTVSKJUSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC1R expressed in HEK293 cell
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 634.24, ALogP 5.31, HBA 5, HBD 1, PSA 59.13, QED 0.29
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCCc3ccccc32)CC1
InChIKey: NSFFFSYEDFVOOT-QVGGVDQBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC1R expressed in HEK293 cell
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 634.24, ALogP 5.01, HBA 5, HBD 2, PSA 67.92, QED 0.29
Compound (SMILES): CCC(CC)(COc1ccc2cc([C@H]([C@@H](C)N(C)C)n3ccnc3)ccc2c1)C(=O)O
InChIKey: PLXKSCLQIJZCDI-JPYJTQIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 423.56, ALogP 4.85, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: PVEQEQGWTRAWFX-IERDGZPVSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 393.49, ALogP 3.82, HBA 5, HBD 1, PSA 67.59, QED 0.63
Compound (SMILES): O=C(N[C@@H]1N=C(c2ccccc2)c2ccccc2N(CC(F)(F)F)C1=O)N1CCC(n2c(=O)[nH]c3ccccc32)CC1
InChIKey: AXTGDADPVWGFHK-SANMLTNESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 576.58, ALogP 4.45, HBA 5, HBD 2, PSA 102.8, QED 0.38
Compound (SMILES): O=C(N[C@H](Cc1cc(Br)c(O)c(Br)c1)C(=O)N1CCN(c2ccccc2)CC1)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: DTYAISJWGQJWJI-HHHXNRCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 726.47, ALogP 5.28, HBA 7, HBD 3, PSA 114.17, QED 0.25
Compound (SMILES): Cc1cc(C(=O)N(Cc2cccc(-c3cc(C(C)(C)C#N)cc4cccnc34)c2)c2ccc(S(C)(=O)=O)cc2)no1
InChIKey: PXYPUNRFIKKXFX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 564.67, ALogP 6.25, HBA 7, HBD 0, PSA 117.16, QED 0.23
Compound (SMILES): CC(C)(c1cc(-c2cccc(C(=O)Nc3ccncc3)c2)c2ncccc2c1)S(C)(=O)=O
InChIKey: XVFXPIPTQRSUTA-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 445.54, ALogP 4.83, HBA 5, HBD 1, PSA 89.02, QED 0.48
Compound (SMILES): CCN(C)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
InChIKey: IVTCSKRCJOCTBF-DVECYGJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 435.57, ALogP 4.99, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): Cn1c(=O)cc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: KXJVMFXTTSRQMV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 431.97, ALogP 5.42, HBA 4, HBD 1, PSA 37.27, QED 0.47
Compound (SMILES): O=C(O)c1cccc(-c2cccc(NCCNC[C@H](O)c3cccc(Cl)c3)c2)n1
InChIKey: CQECFJNZZPYKHL-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 3.84, HBA 5, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): CC(C)NC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QIGAIOOPCCZYDO-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 540.69, ALogP 6.23, HBA 5, HBD 1, PSA 103.16, QED 0.3
Compound (SMILES): CC(C)N(C)[C@H](C)[C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1
InChIKey: MYLJXYCXVOMQPS-NLFFAJNJSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 449.6, ALogP 5.38, HBA 5, HBD 1, PSA 67.59, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCOCC3)cc2)c2ccccc2n1
InChIKey: NUVSGXIVCJBRBF-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 449.51, ALogP 3.3, HBA 6, HBD 3, PSA 109.78, QED 0.38
Compound (SMILES): O=C(O)c1ccncc1-c1cccc(NCCNC[C@H](O)c2cccc(Cl)c2)c1
InChIKey: GDTIPNINUYSPCT-NRFANRHFSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Activity at human beta-2 adrenergic receptor expressed in CHO cells by stimulation of cAMP production
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 411.89, ALogP 3.84, HBA 5, HBD 4, PSA 94.48, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2ccccc2O)cc(OC)c1
InChIKey: NSIZYZYQIQDNNW-BQYQJAHWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 256.3, ALogP 3.58, HBA 3, HBD 1, PSA 38.69, QED 0.85
Compound (SMILES): CCCC1(C(=O)O)CCc2c1[nH]c1c(Cl)ccc(Cl)c21
InChIKey: ZEBPOFKSMDBBIP-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Antiviral activity against Hepatitis C virus replicon in Huh7 cells
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 312.2, ALogP 4.54, HBA 1, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3cccc(C(N)=O)c3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: ACMGXLBBZHJYMG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 609.62, ALogP 4.44, HBA 5, HBD 1, PSA 104.02, QED 0.43
Compound (SMILES): NC(=O)c1c(CO)no[n+]1[O-]
InChIKey: IPHRXVUYWVWSTP-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Agonist activity at adrenergic beta-2 receptor in guinea pig tracheal rings assessed as myorelaxing activity on carbachol-induced contraction
Measurement: EC50 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 159.1, ALogP -2.1, HBA 5, HBD 2, PSA 116.29, QED 0.48
Compound (SMILES): CN(C)c1cc(-c2ccc(F)cc2)sc1C(N)=O
InChIKey: GPPHGSWSUHHEAN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 264.32, ALogP 2.72, HBA 3, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C#N)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JNOUIWYPSXNYSU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 591.61, ALogP 5.21, HBA 5, HBD 0, PSA 84.72, QED 0.4
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIKey: ASSJTMUEFHUKMJ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]RANTES binding to human CCR5 expressed in CHO cells
Measurement: IC50 = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 553.15, ALogP 4.68, HBA 4, HBD 1, PSA 86.95, QED 0.49
Compound (SMILES): NC(=O)c1ccc(-c2ccc(Cl)cc2)s1
InChIKey: JXYHJZWEDUROGS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 237.71, ALogP 3.17, HBA 2, HBD 1, PSA 43.09, QED 0.86
Compound (SMILES): CNC(=O)Nc1cc(-c2ccccc2)sc1C(N)=O
InChIKey: FQHAURJASXHLTM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK-beta using TMB as substrate after 30 mins by spectrophotometry
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 275.33, ALogP 2.27, HBA 3, HBD 3, PSA 84.22, QED 0.8
Compound (SMILES): Cn1c(=O)nc(NC2CCN(Cc3ccc4c(c3)OCO4)CC2)c2cc(Cl)ccc21
InChIKey: HLRRHIITKGDLDO-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 426.9, ALogP 3.39, HBA 7, HBD 1, PSA 68.62, QED 0.69
Compound (SMILES): Cn1c(=O)nc(NC2CCN(Cc3ccc4ncccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: SSWQTWONAQNZGC-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 433.94, ALogP 4.21, HBA 6, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): COC(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: XJXVLMRPZYJMPV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 624.63, ALogP 5.13, HBA 6, HBD 0, PSA 87.23, QED 0.34
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(C(F)(F)F)cc1
InChIKey: NACLTILEMHZADB-SFTDATJTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 461.48, ALogP 4.6, HBA 4, HBD 2, PSA 91.22, QED 0.57
Compound (SMILES): CCCCCCCCc1cccc2c1CC[C@@H](CO)NC(=O)[C@H](C(C)C)N2C
InChIKey: IDVIOLNZWSXZGL-REWPJTCUSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H]phorbol 12,13-dibutyrate from PKC alpha-C1B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 388.6, ALogP 4.47, HBA 3, HBD 2, PSA 52.57, QED 0.61
Compound (SMILES): O=c1nc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc2n1CC(F)(F)F
InChIKey: PHCHRPWAMGPRTQ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 500.95, ALogP 5.84, HBA 5, HBD 1, PSA 50.16, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COC(C)(C)C
InChIKey: HTRJYWNEPLFXGA-MSOLQXFVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 389.5, ALogP 3.15, HBA 5, HBD 2, PSA 100.45, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)COCc1ccccc1
InChIKey: BMFYRFFIWZYPGT-YADHBBJMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 423.51, ALogP 3.55, HBA 5, HBD 2, PSA 100.45, QED 0.58
Compound (SMILES): CCOC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: TVFMBJYYWFCDRX-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 339.44, ALogP 4.25, HBA 4, HBD 0, PSA 38.77, QED 0.74
Compound (SMILES): O=C(O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: VHHPNELKVATLRV-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 311.38, ALogP 3.78, HBA 3, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): CCNC(=O)C1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: YYYKGWKTHWSOEJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.83, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): CCC(=O)NC1CCN(Cc2cccc(Oc3ccccc3)c2)CC1
InChIKey: IKJHFSQVBUKKHY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 338.45, ALogP 3.97, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1
InChIKey: VRUYZVHIDJWWTM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 737 nM (pChEMBL 6.130000114440918)
Descriptors: MW 447.54, ALogP 4.45, HBA 5, HBD 3, PSA 100.55, QED 0.37
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)OC(C)(C)C)CC3)cc2)c2ccccc2n1
InChIKey: ISGKPJSIGMKCEK-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 548.64, ALogP 4.52, HBA 7, HBD 3, PSA 130.09, QED 0.29
Compound (SMILES): OC[C@]12C3C4C1N(Cc1ccccc1)C1C(C(N3Cc3ccccc3)[C@]1(CO)[C@H]4c1ccccc1)[C@H]2c1ccccc1
InChIKey: PTAZQROEKWBGIK-WKJCGBECSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Cytotoxicity against mouse MDR1 transfected L5178YvMDR cell line
Measurement: IC50 = 13300 nM (pChEMBL 4.880000114440918)
Descriptors: MW 554.73, ALogP 5.29, HBA 4, HBD 2, PSA 46.94, QED 0.31
Compound (SMILES): CS(=O)(=O)c1ccc(CC2CCN(CCCN(C(=O)C3CCN(S(C)(=O)=O)CC3)c3ccc(Cl)c(Cl)c3)CC2)cc1
InChIKey: GHWFPMGRAHZAFP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 644.69, ALogP 4.75, HBA 6, HBD 0, PSA 95.07, QED 0.37
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CC(C(N)=O)C1
InChIKey: GVCKAAILNIXCRU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 415.86, ALogP 3.09, HBA 6, HBD 2, PSA 93.37, QED 0.64
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: YVOYRMXNVINXII-ULSNPNCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 912.06, ALogP 1.11, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CVFWQCMVAKICGX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 584.59, ALogP 5.48, HBA 4, HBD 0, PSA 60.93, QED 0.39
Compound (SMILES): Oc1ncnc2cc(-c3ccccc3)sc12
InChIKey: XSAILWORLBSSMS-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 228.28, ALogP 3.06, HBA 4, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCNCC3)cc2)c2ccccc2n1
InChIKey: BODLESUVCQEUII-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 448.52, ALogP 2.87, HBA 6, HBD 4, PSA 112.58, QED 0.33
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DWHRPZRXNRDAQF-KCTXSUAESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 946.08, ALogP 1.16, HBA 10, HBD 11, PSA 317.03, QED 0.04
Compound (SMILES): COc1ccc(/C=C/C=C/C=C/c2ccc(OC)cc2)cc1
InChIKey: ZZEXRQNWFCTKHJ-OKWWDJPNSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 292.38, ALogP 4.99, HBA 2, HBD 0, PSA 18.46, QED 0.7
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(=O)O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: WNDVAOQILMPKNL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 610.6, ALogP 5.04, HBA 5, HBD 1, PSA 98.23, QED 0.41
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCS(C)(=O)=O)CC3)cc2)c2ccccc2n1
InChIKey: MJYOLQLJRBLLML-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 554.67, ALogP 2.63, HBA 8, HBD 3, PSA 137.93, QED 0.26
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN[C@H](C)C(N)=O
InChIKey: KXECKMQQRGBPLK-SNVBAGLBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 403.85, ALogP 3.14, HBA 6, HBD 3, PSA 102.16, QED 0.56
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: JGUOUIAGQGEANO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 548.53, ALogP 6.07, HBA 3, HBD 0, PSA 43.86, QED 0.4
Compound (SMILES): CS(=O)(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccc(C(N)=O)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: GUCFYJUDEQEFSH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 609.62, ALogP 4.44, HBA 5, HBD 1, PSA 104.02, QED 0.43
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Cc3ccccc3)CC2)c2ccccc2)CC1
InChIKey: VVYJFMMANNCAHB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 461.65, ALogP 4.62, HBA 3, HBD 0, PSA 43.86, QED 0.58
Compound (SMILES): CC(=O)N1CCC(C(=O)N(CCCN2CCC(Sc3ccc(F)cc3)CC2)c2ccc(Cl)c(Cl)c2)CC1
InChIKey: CWCAJAZCCFEQBH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of membrane fusion between HIV1 JR-FL Env-expressing COS7 cells and MOLT4/CCR5
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 566.57, ALogP 6.37, HBA 4, HBD 0, PSA 43.86, QED 0.37
Compound (SMILES): O=[N+]([O-])OCC(Cc1ccc(O)cc1)[N+](=O)[O-]
InChIKey: GUNBYSUWZKSKST-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips in presence of 1 uM ODQ
Measurement: EC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 242.19, ALogP 0.79, HBA 6, HBD 1, PSA 115.74, QED 0.58
Compound (SMILES): COc1cc(CC(CO[N+](=O)[O-])[N+](=O)[O-])cc(OC)c1O
InChIKey: WDEGMTMTRQEPGR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Vasodilator activity assessed as ability to relax phenylephrine-induced contraction of Wistar rat aortic strips in presence of 1 uM ODQ
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 302.24, ALogP 0.81, HBA 8, HBD 1, PSA 134.2, QED 0.55
Compound (SMILES): O=C(O)c1cccc(-c2ccccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: LVEWBMDPAYFEFT-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 414.89, ALogP 6.95, HBA 2, HBD 1, PSA 46.53, QED 0.37
Compound (SMILES): O=C(O)c1cccc(-c2ncccc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: KDRGQJRCUVUELE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki = 6.607 nM (pChEMBL 8.180000305175781)
Descriptors: MW 415.88, ALogP 6.35, HBA 3, HBD 1, PSA 59.42, QED 0.4
Compound (SMILES): COc1cc(/C=C/c2cccc(OC)c2O)cc(OC)c1
InChIKey: VWIJWYTVLATTPJ-BQYQJAHWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 82000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 286.33, ALogP 3.59, HBA 4, HBD 1, PSA 47.92, QED 0.85
Compound (SMILES): CC(=C(C#N)C#N)c1ccc2cc(N(C)CCF)ccc2c1
InChIKey: IAVCEBMLYVGBLA-UHFFFAOYSA-N
Target: Alpha-synuclein (SINGLE PROTEIN), Homo sapiens
UniProt: P37840
Assay: In Vitro Inhibition Assay: Table 5: Fresh solutions of the test compounds (2.5 mM in DMSO) are diluted in PBS pH7.4, at concentrations between 0.5 nM and 5 μM in the presence of α-syn (200 nM), Aβ1-42 (500 nM) or Tau (200 nM) fibres and ThT 500 nM in a final 2 mL volume. The samples are incubated for 1 h at room temperature (RT) to reach equilibrium. The binding of ThT to α-syn, Aβ1-42 or Tau fibres is measured by fluorescence (excitation: 440 nm, emission: 480 nm). Inhibition of ThT binding by increasing concentrations of each test compound is measured by fluorescence reduction. Due to the partial superposition between the emission spectra of some compounds and ThT, the compounds are also incubated with α-syn, Aβ1-42 or Tau fibers in the absence of ThT. For each concentration, the fluorescence values in the absence of ThT are subtracted from those in the presence of ThT. The results are expressed as a percentage of the maximum fluorescence value of the ThT measured in the absence of a competitor (100% bind).
Measurement: Ki = 25.1 nM (pChEMBL 7.599999904632568)
Descriptors: MW 293.35, ALogP 4.07, HBA 3, HBD 0, PSA 50.82, QED 0.8
Compound (SMILES): Oc1ccc(-c2ccccc2-c2cc(O)cc(O)c2)cc1
InChIKey: UGGGRFWZAHTXBI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): CC(C)Oc1cc(O[C@@H](C)c2ccccc2)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: HGGYPMJLRJNOMY-INIZCTEOSA-N
Target: Hexokinase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P35557
Assay: Activation of glucokinase
Measurement: EC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 420.47, ALogP 4.96, HBA 5, HBD 2, PSA 97.75, QED 0.53
Compound (SMILES): CC(C)(C)OC(=O)N1C2C3C4N(C(=O)OC(C)(C)C)C5C(C1[C@]5(CO)[C@H]3c1ccccc1)[C@@H](c1ccccc1)[C@@]24CO
InChIKey: KBWWJFSRNXHQCU-DCDQSRNYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Cytotoxicity against mouse MDR1 transfected L5178YvMDR cell line
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 574.72, ALogP 4.76, HBA 6, HBD 2, PSA 99.54, QED 0.55
Compound (SMILES): O=C(Oc1ccccc1)N1C2C3C4N(C(=O)Oc5ccccc5)C5C(C1[C@]5(CO)[C@H]3c1ccccc1)[C@@H](c1ccccc1)[C@@]24CO
InChIKey: JOGUXZBUKZOXCC-LJZXZELSSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Cytotoxicity against mouse MDR1 transfected L5178YvMDR cell line
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 614.7, ALogP 5.29, HBA 6, HBD 2, PSA 99.54, QED 0.31
Compound (SMILES): NC(=O)c1sc(-c2ccc(F)cc2)cc1N
InChIKey: VRUAXQODZDRLMI-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of CYP2C19
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 236.27, ALogP 2.24, HBA 3, HBD 2, PSA 69.11, QED 0.84
Compound (SMILES): CCCOn1c2ccc(Cl)cc2c(=O)c2c(C)nn(C)c21
InChIKey: APAXIHMQFUOISM-UHFFFAOYSA-N
Target: Protein kinase C zeta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05513
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PRKCZ
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.77, ALogP 2.69, HBA 5, HBD 0, PSA 49.05, QED 0.75
Compound (SMILES): NC(=O)c1sc(-c2ccccc2)cc1N
InChIKey: DYRYDYQWWQHRQE-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of IKK beta
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 218.28, ALogP 2.1, HBA 3, HBD 2, PSA 69.11, QED 0.81
Compound (SMILES): Cn1c(=O)nc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc21
InChIKey: QDLQBKBQLRPJEG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 432.96, ALogP 4.82, HBA 5, HBD 1, PSA 50.16, QED 0.5
Compound (SMILES): c1ccc(-c2nc(-c3ccccc3)c3nc(C4CCCCC4)nc-3[nH]2)cc1
InChIKey: IGJKVZBNIOTBGI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM 241385 from human adenosine A2a receptor expressed in HEK293 cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 354.46, ALogP 5.69, HBA 3, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): Clc1ccc(-c2[nH]c(-c3ccccc3)nc3nc(C4CCCCC4)nc2-3)cc1
InChIKey: ZGEAFRMYSKRSTF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 243 nM (pChEMBL 6.610000133514404)
Descriptors: MW 388.9, ALogP 6.34, HBA 3, HBD 1, PSA 54.46, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(CCF)CC3)cc2)c2ccccc2n1
InChIKey: MCNQDQIVWJTIBW-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 494.57, ALogP 3.55, HBA 6, HBD 3, PSA 103.79, QED 0.31
Compound (SMILES): CC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: QRWVORUSUQDRRN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 490.56, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: JZBAXRLBKQTQQE-JPYJTQIMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 421.54, ALogP 4.6, HBA 5, HBD 1, PSA 67.59, QED 0.58
Compound (SMILES): C[C@H]([C@@H](c1ccc2cc(OCC3(C(=O)O)CCCCC3)ccc2c1)n1ccnc1)N(C)C
InChIKey: VZAYORFJMPOFKB-DVECYGJZSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 435.57, ALogP 4.99, HBA 5, HBD 1, PSA 67.59, QED 0.54
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)N[C@H](/C=C/S(C)(=O)=O)CC(C)C
InChIKey: SKRPUDBVEVKBAT-WEBJDVROSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 734.94, ALogP 3.02, HBA 9, HBD 4, PSA 193.91, QED 0.17
Compound (SMILES): CCCC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1
InChIKey: XMLJSDGQSNTHPG-TVUSJDTQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 910.04, ALogP 0.77, HBA 10, HBD 9, PSA 299.45, QED 0.05
Compound (SMILES): CCN(CC)CC(c1ccccc1Cl)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)CC2NCc3ccccc32)CC1
InChIKey: QLNOYTUKDZUEOD-QYEGGPJFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC4R expressed in HEK293 cells
Measurement: Ki = 5.3 nM (pChEMBL 8.279999732971191)
Descriptors: MW 636.67, ALogP 5.48, HBA 5, HBD 2, PSA 67.92, QED 0.28
Compound (SMILES): CCCC[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N(C)[C@@H](CCCC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KJQHRGYUFQCLJG-KOPATMAISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DPDPE from human delta opioid receptor expressed in HN9.10 cells
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 926.09, ALogP 1.45, HBA 10, HBD 10, PSA 308.24, QED 0.04
Compound (SMILES): CCN(CC)CC(c1ccccc1F)N1CCN(C(=O)[C@@H](Cc2ccc(Cl)cc2)NC(=O)C2Cc3ccccc3C(C)(C)N2)CC1
InChIKey: HEILVIDOVAHKRM-QVGGVDQBSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Displacement of [125I]NDP-alpha-MSH from cloned human MC1R expressed in HEK293 cell
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 648.27, ALogP 5.18, HBA 5, HBD 2, PSA 67.92, QED 0.3
Compound (SMILES): CCC(=O)N1CCC(CC(=O)NO)(NC(=O)c2ccc(OCc3cc(C)nc4ccccc34)cc2)CC1
InChIKey: SFSKPKLATIXRLH-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 504.59, ALogP 3.52, HBA 6, HBD 3, PSA 120.86, QED 0.32
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NCC(=O)O)cc2)c(O)n1
InChIKey: VHKIOFDOXOMMSG-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR Tfase
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 455.39, ALogP 1.4, HBA 8, HBD 5, PSA 181.52, QED 0.37
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCc3nnn[nH]3)C(=O)O)cc2)c(O)n1
InChIKey: CDNACINBIMZJRK-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR Tfase
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 551.49, ALogP 0.91, HBA 11, HBD 6, PSA 235.98, QED 0.18
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN1CCCC1
InChIKey: QAAOTANJKRXNSC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 386.86, ALogP 4.77, HBA 5, HBD 1, PSA 50.28, QED 0.68
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)CC(N)=O
InChIKey: ZKIVCEBHTQSSGM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 403.85, ALogP 3.09, HBA 6, HBD 2, PSA 93.37, QED 0.63
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-FSMZTTNRSA-N
Target: Plasminogen activator inhibitor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05121
Assay: Fluorometric Plate Assay: To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): CC(C)(C#N)c1cc(-c2cccc(CN(C(=O)Nc3ccccc3)c3ccc(S(C)(=O)=O)cc3)c2)c2ncccc2c1
InChIKey: XOGGQRYYRPKZIC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 574.71, ALogP 7.35, HBA 5, HBD 1, PSA 103.16, QED 0.22
Compound (SMILES): CC(C)OC(=O)N(Cc1cccc(-c2cc(C(C)(C)C#N)cc3cccnc23)c1)c1ccc(S(C)(=O)=O)cc1
InChIKey: QGELAKDHJSCTHV-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 541.67, ALogP 6.66, HBA 6, HBD 0, PSA 100.36, QED 0.26
Compound (SMILES): Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCN(C(=O)C(C)C)CC3)cc2)c2ccccc2n1
InChIKey: CBKSKDVWCOUHEC-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of LPS-stimulated TNFalpha production in human whole blood
Measurement: IC50 = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 518.61, ALogP 3.76, HBA 6, HBD 3, PSA 120.86, QED 0.31
Compound (SMILES): Nc1nc(N)c(CCCC(C(=O)C(F)(F)F)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c(O)n1
InChIKey: GMLVQBYTPQKEQF-UHFFFAOYSA-N
Target: Trifunctional purine biosynthetic protein adenosine-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P22102
Assay: Inhibition of human recombinant GAR Tfase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 527.46, ALogP 1.63, HBA 9, HBD 6, PSA 218.82, QED 0.23
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@H](C)C(N)=O
InChIKey: LIXBPKCPMMFCNP-LLVKDONJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1CN(C)[C@@H](C)C(N)=O
InChIKey: LIXBPKCPMMFCNP-NSHDSACASA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 417.87, ALogP 3.48, HBA 6, HBD 2, PSA 93.37, QED 0.61
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1CN
InChIKey: GYDFJIXNQHSXKC-OUFKLWKOSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor H272E mutant expressed in COS7 cells
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 523.34, ALogP 0.62, HBA 9, HBD 4, PSA 140.21, QED 0.35
Compound (SMILES): CC(=O)NC[C@H]1[C@@H](O)[C@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)O[C@@H]1CO
InChIKey: OSENSEKVJGLPRN-MXHNKVEKSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]I-AB-MECA from human adenosine A3 receptor T94A mutant expressed in COS7 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 538.35, ALogP 1.05, HBA 9, HBD 4, PSA 134.42, QED 0.33
Compound (SMILES): CC(C)N1C(=O)C(NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: BWLUJBRNLJVDMS-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 1810 nM (pChEMBL 5.739999771118164)
Descriptors: MW 550.66, ALogP 4.83, HBA 4, HBD 2, PSA 97.35, QED 0.49
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@@H]1C(N)=O
InChIKey: VFRFZAHRSWUZQO-GOSISDBHSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1CN1CCC[C@H]1C(N)=O
InChIKey: VFRFZAHRSWUZQO-SFHVURJKSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 429.88, ALogP 3.62, HBA 6, HBD 2, PSA 93.37, QED 0.62
Compound (SMILES): O=c1cc(NC2CCN(Cc3ccc4ccccc4c3)CC2)c2cc(Cl)ccc2n1Cc1ccccn1
InChIKey: SHCFFLWIRMAQPN-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of MCH-mediated calcium release in whole IMR32 cells by FLIPR
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 509.05, ALogP 6.33, HBA 5, HBD 1, PSA 50.16, QED 0.29
Compound (SMILES): CNC(=O)[C@@H](C)N(C)Cc1cc2c(Nc3cccc(Cl)c3F)ncnc2cc1OC
InChIKey: QWNVYGCSKJLQIT-GFCCVEGCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Antiproliferative activity against EGF-stimulated human KB cell line
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 431.9, ALogP 3.74, HBA 6, HBD 2, PSA 79.38, QED 0.59
Compound (SMILES): CCN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: SSWCBXZFRVUVJD-NDEPHWFRSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 536.64, ALogP 4.44, HBA 4, HBD 2, PSA 97.35, QED 0.52