lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc(N2CCCC2=O)c1
InChIKey: MLTMAABMXBCIEM-YNOBPPCASA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 28600 nM (pChEMBL 4.539999961853027)
Descriptors: MW 550.7, ALogP 2.95, HBA 6, HBD 4, PSA 120, QED 0.32
Compound (SMILES): CCCCCS(=O)(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)c1
InChIKey: FBMGVFBNGKNQCB-WTWMYVDVSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 571.78, ALogP 3.78, HBA 6, HBD 4, PSA 124.6, QED 0.24
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1F)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIKey: IPALSRHCJWQJKQ-DEOSSOPVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 456.52, ALogP 4.93, HBA 3, HBD 2, PSA 78.09, QED 0.43
Compound (SMILES): O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIKey: WMBSUDUVFFGTTA-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 427.51, ALogP 3.92, HBA 4, HBD 2, PSA 83.02, QED 0.49
Compound (SMILES): Cc1cc2[nH]c(C(=O)NC3CCCCC3)c(CCc3ccccc3)c2cc1C(=O)O
InChIKey: VXYAOAKGBVXRKX-UHFFFAOYSA-N
Target: Segment polarity protein dishevelled homolog DVL-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92997
Assay: Antagonist activity at human Dvl3 assessed as inhibition of interaction between Dvl3 PDZ domain and Fz7 PDZ domain by alphaScreen assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 404.51, ALogP 5.02, HBA 2, HBD 3, PSA 82.19, QED 0.54
Compound (SMILES): COc1ccccc1-c1ccccc1NC(=O)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIKey: SNDVIPNTBBQYTB-DEOSSOPVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 468.56, ALogP 4.8, HBA 4, HBD 2, PSA 87.32, QED 0.41
Compound (SMILES): Cc1cc(C)n(-c2cnn(C)c(=O)c2-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)n1
InChIKey: CUHMDYJWYPNQOZ-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 540.41, ALogP 3.98, HBA 7, HBD 2, PSA 119.11, QED 0.37
Compound (SMILES): Cc1nccn1-c1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: DPLDYOSZVXSHEI-IBGZPJMESA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 526.38, ALogP 3.67, HBA 7, HBD 2, PSA 119.11, QED 0.38
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(S(=O)(=O)c2ccccc2)cc1
InChIKey: SIMKLZXUJGLRHO-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 414.46, ALogP 0.15, HBA 7, HBD 3, PSA 141.08, QED 0.43
Compound (SMILES): CCCCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: XAFDYZFDMXIOPG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.41, ALogP 2.55, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): CCCN(CC)C(=O)C1(c2ccccc2)CC1CN
InChIKey: UJXZJZLGZRRPNH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)CC1CNC
InChIKey: OCYYUEJRVUGFGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 260.38, ALogP 2.03, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): Cn1c(=N)n(CC(=O)c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: GXLWAPRPPMYBOD-UHFFFAOYSA-N
Target: Xylosyl- and glucuronyltransferase LARGE1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95461
Assay: PubChem BioAssay. SAR analysis of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) 
Measurement: EC50  26000 nM (pChEMBL 4.585000038146973)
Descriptors: MW 334.21, ALogP 3.65, HBA 4, HBD 1, PSA 50.78, QED 0.73
Compound (SMILES): CC(=O)Nc1cc(-c2ccccc2)ccc1O
InChIKey: ODBZGVNPNRYIIU-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 227.26, ALogP 3.02, HBA 2, HBD 2, PSA 49.33, QED 0.77
Compound (SMILES): COCCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: UYYDHYKNAJJBOE-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 552.72, ALogP 4.57, HBA 6, HBD 1, PSA 76.46, QED 0.41
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(Br)cc2)s1)c1ccc(Cl)cc1
InChIKey: MBNGMHXKMKQYBP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of human recombinant Abl
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 440.78, ALogP 5.5, HBA 5, HBD 1, PSA 54.88, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(CNCCO)C2)cc1
InChIKey: RUNFOMITFPZXBV-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 538.69, ALogP 3.91, HBA 6, HBD 2, PSA 87.46, QED 0.45
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)cc1
InChIKey: BDUYECXHJXCGAN-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 531.63, ALogP 5.72, HBA 4, HBD 0, PSA 55.2, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(C)C2)cc1
InChIKey: DVDKEBCTGVWNBS-XMMPIXPASA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 437.54, ALogP 4.36, HBA 4, HBD 0, PSA 55.2, QED 0.61
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)c(OC)n1
InChIKey: GRBLLKQGHHQICT-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 459.43, ALogP 4.36, HBA 6, HBD 3, PSA 105.24, QED 0.51
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)CC3(Cc3ccc(F)cc3)C2)cc1
InChIKey: UFCDLSDNOGFCJL-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 573.71, ALogP 6.71, HBA 4, HBD 0, PSA 55.2, QED 0.27
Compound (SMILES): O=S(=O)(c1ccccc1)N1CCC2=Cc3c(cnn3-c3ccc(F)cc3)CC2(Cc2ccc(F)cc2)C1
InChIKey: RCGKOYGIDIHLTP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 517.6, ALogP 5.41, HBA 4, HBD 0, PSA 55.2, QED 0.36
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N2CCCC2=O)c1)C(=O)NC1CCCCC1
InChIKey: NUXXROATVMQIKI-NJTBCWBZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 = 78530 nM (pChEMBL 4.110000133514404)
Descriptors: MW 520.67, ALogP 2.94, HBA 5, HBD 4, PSA 110.77, QED 0.36
Compound (SMILES): CC(=O)Nc1ccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)C(=O)NC2CCCCC2)cc1
InChIKey: ROSDPTSFBCNKOB-RRWZXMNXSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.64, ALogP 2.77, HBA 5, HBD 5, PSA 119.56, QED 0.33
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN1C(=O)CCc1nc2ccccc2[nH]1
InChIKey: DOWZNQOSUNYIHR-DEOSSOPVSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 438.53, ALogP 4.79, HBA 3, HBD 2, PSA 78.09, QED 0.45
Compound (SMILES): C[C@H](NC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cccc(N2CCCS2(=O)=O)c1)C(=O)NC1CCCCC1
InChIKey: PXYHFUBZOJLFQW-NJTBCWBZSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of BACE2
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 556.73, ALogP 2.36, HBA 6, HBD 4, PSA 127.84, QED 0.34
Compound (SMILES): O=C(Nc1ccccc1Oc1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: VVHIEIHZUOYBAF-QFIPXVFZSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 472.57, ALogP 5.08, HBA 5, HBD 2, PSA 87.32, QED 0.37
Compound (SMILES): Cn1ncc(-c2cccc(C(F)(F)F)c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: PGTKOGYRSWAQGX-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 590.39, ALogP 5.87, HBA 5, HBD 2, PSA 101.29, QED 0.28
Compound (SMILES): Cn1ncc(-c2ccsc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: VDAVCTZCHJAJJR-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 528.42, ALogP 4.91, HBA 6, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): Cn1ncc(-c2ccc3c(c2)OCO3)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: PSWUVNHTPHGXNB-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 566.4, ALogP 4.58, HBA 7, HBD 2, PSA 119.75, QED 0.34
Compound (SMILES): Cc1cc(Nc2cc(N3CCN(C)CC3)nc(Sc3ccc(NC(=O)C4CC4)cc3)n2)n[nH]1
InChIKey: GCIKSSRWRFVXBI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4K4
Assay: Binding affinity to human KHS1
Measurement: Kd = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 464.6, ALogP 3.5, HBA 8, HBD 3, PSA 102.07, QED 0.46
Compound (SMILES): CO[C@@H](C(=O)N1Cc2[nH]nc(NC(=O)c3ccc(N4CCN(C)CC4)cc3)c2C1)c1ccccc1
InChIKey: XKFTZKGMDDZMJI-HSZRJFAPSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A kinase
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 474.57, ALogP 2.64, HBA 6, HBD 2, PSA 93.8, QED 0.57
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Sc2ccc(F)cc2)cc1
InChIKey: VPPPUOKULYHXCC-HNNXBMFYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 400.45, ALogP 1.61, HBA 6, HBD 3, PSA 106.94, QED 0.48
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1
InChIKey: QOLXVMJRZKRSEE-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 472 nM (pChEMBL 6.329999923706055)
Descriptors: MW 435.38, ALogP 1.52, HBA 7, HBD 3, PSA 129.06, QED 0.44
Compound (SMILES): Cc1ccc(Sc2ccc(N(C[C@H](O)C(=O)NO)S(C)(=O)=O)cc2)cc1
InChIKey: GBUFCNZUHLSHNE-INIZCTEOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of catalytic domain MMP9
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 396.49, ALogP 1.78, HBA 6, HBD 3, PSA 106.94, QED 0.49
Compound (SMILES): NCC1CC1(C(=O)NCc1ccccc1)c1ccccc1
InChIKey: WLIAMZZYIMPMEA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 280.37, ALogP 2.22, HBA 2, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): CCN(C)C(=O)C1(c2ccccc2)CC1CN
InChIKey: LRQFAGSCSIOKKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 232.33, ALogP 1.38, HBA 2, HBD 1, PSA 46.33, QED 0.85
Compound (SMILES): NCC1CC1(C(=O)Nc1ccccc1)c1ccccc1
InChIKey: CBSPAZYMJJLPIY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 266.34, ALogP 2.54, HBA 2, HBD 2, PSA 55.12, QED 0.89
Compound (SMILES): CCN(CC)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: YWEJXMRKAAFWNX-HKBQPEDESA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 550.74, ALogP 5.67, HBA 5, HBD 0, PSA 58.44, QED 0.38
Compound (SMILES): O=C(Nc1nnc(SCc2ccc(F)cc2)s1)c1ccc(F)cc1
InChIKey: ZDYQINDXPNAOKX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of histidine-tagged human recombinant ABL T315I mutant expressed in baculovirus system assessed as [gamma32P]ATP utilization after 10 mins by liquid scintillation counting using ATP as substrate
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 363.41, ALogP 4.36, HBA 5, HBD 1, PSA 54.88, QED 0.54
Compound (SMILES): CN(C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: WCIYRUISLVKIKJ-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 522.69, ALogP 4.89, HBA 5, HBD 0, PSA 58.44, QED 0.48
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(Cc3ccccc3)C2)cc1
InChIKey: XHWYNIILYAUVII-MGBGTMOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 555.72, ALogP 6.57, HBA 4, HBD 0, PSA 55.2, QED 0.28
Compound (SMILES): CCCCc1nc(C)n(Cc2sccc2C(=O)OC)c(=O)c1Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: QVFVAKQHELFATN-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Binding affinity was evaluated towards Angiotensin II receptor, type 1 in rabbit aorta
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 554.68, ALogP 5.23, HBA 9, HBD 1, PSA 115.65, QED 0.24
Compound (SMILES): O=C(Nc1ccc(-c2ccccc2)cc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: ZUDDCJNMVBIGEJ-QHCPKHFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 456.57, ALogP 4.95, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): O=C(Nc1ccccc1-c1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: YEEHYSIRJFNKKW-QHCPKHFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 456.57, ALogP 4.95, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: MVHHEYKAGNMTPY-QHCPKHFHSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 456.57, ALogP 4.95, HBA 4, HBD 2, PSA 78.09, QED 0.4
Compound (SMILES): Cn1ncc(-c2cccc(OC(F)(F)F)c2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YOVYUHGVQIKEOH-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 606.38, ALogP 5.75, HBA 6, HBD 2, PSA 110.52, QED 0.26
Compound (SMILES): COc1ccc(-c2cnn(C)c(=O)c2-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)cc1
InChIKey: NDJMYLPSHMDPKZ-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 552.41, ALogP 4.86, HBA 6, HBD 2, PSA 110.52, QED 0.32
Compound (SMILES): NCC1CC1(C(=O)NC1CC1)c1ccccc1
InChIKey: ZYQIUGBSDWKKMU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 230.31, ALogP 1.18, HBA 2, HBD 2, PSA 55.12, QED 0.82
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(C3CCCC3)C[C@@H]2C1
InChIKey: MJQVOFAVZVQEPV-XUZZJYLKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.07762 nM (pChEMBL 10.109999656677246)
Descriptors: MW 350.55, ALogP 4.6, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CCNC(=O)[C@@]1(c2ccccc2)CC1CN
InChIKey: UVKUMJGXPDEXSQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of human DAT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 218.3, ALogP 1.04, HBA 2, HBD 2, PSA 55.12, QED 0.79
Compound (SMILES): CC(C)N1C[C@@H]2CC=C(c3ccc(CCN4CCCC4)cc3)[C@@H]2C1
InChIKey: XYXLEKOLPWSLEV-RBBKRZOGSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.2951 nM (pChEMBL 9.529999732971191)
Descriptors: MW 324.51, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): CN(C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(F)cc1)C2
InChIKey: IUXAJJWCPLUGKF-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 484.57, ALogP 3.73, HBA 5, HBD 0, PSA 58.44, QED 0.55
Compound (SMILES): O=C(Nc1ccccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: VRINBNQEDRRWEB-KRWDZBQOSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 380.47, ALogP 3.28, HBA 4, HBD 2, PSA 78.09, QED 0.67
Compound (SMILES): O=C(Nc1ccccc1-n1cccc1)[C@@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: BQHHJAOVGQMBIV-NRFANRHFSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 445.55, ALogP 4.08, HBA 5, HBD 2, PSA 83.02, QED 0.44
Compound (SMILES): O=C(Nc1ccccc1-n1cccc1)[C@H]1CCCN1C(=O)CSc1nc2ccccc2[nH]1
InChIKey: BQHHJAOVGQMBIV-OAQYLSRUSA-N
Target: Orexin/Hypocretin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43613
Assay: Displacement of [3H](S)-1-[2-(1-methyl-1H-benzoimidazol-2-ylsulfanyl)-acetyl]-pyrrolidine-2-carboxylic acid biphenyl-2-ylamide from human OX1R expressed in CHO cells
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 445.55, ALogP 4.08, HBA 5, HBD 2, PSA 83.02, QED 0.44
Compound (SMILES): Cn1ncc(-c2ccc(F)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YZOVQSYKZPZDRM-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 540.38, ALogP 4.99, HBA 5, HBD 2, PSA 101.29, QED 0.34
Compound (SMILES): Cn1ncc(-c2ccc(C#N)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: RHXFXUSYPHIBOD-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 547.4, ALogP 4.72, HBA 6, HBD 2, PSA 125.08, QED 0.35
Compound (SMILES): Cn1ncc(-c2ccc(C(N)=O)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: CYCWDNHBPJXLCT-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 565.41, ALogP 3.95, HBA 6, HBD 3, PSA 144.38, QED 0.3
Compound (SMILES): CS(=O)(=O)N(C[C@H](O)C(=O)NO)c1ccc(Oc2ccccc2)cc1
InChIKey: HMCYLAUUSNONFW-HNNXBMFYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 247 nM (pChEMBL 6.610000133514404)
Descriptors: MW 366.4, ALogP 1.11, HBA 6, HBD 3, PSA 116.17, QED 0.5
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(Cc3ccccc3)C[C@@H]2C1
InChIKey: JLDPRWUTMGAVLL-AZGAKELHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.04467 nM (pChEMBL 10.350000381469727)
Descriptors: MW 372.56, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@@H]2CN(CC3CC3)C[C@@H]2C1
InChIKey: SMDURVDNVKUIAT-JTHBVZDNSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex membrane
Measurement: Ki = 0.06761 nM (pChEMBL 10.170000076293945)
Descriptors: MW 336.52, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIKey: JLDPRWUTMGAVLL-RSXGOPAZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 372.56, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.71
Compound (SMILES): C=CCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: QNOZPUFXCQQOPD-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 534.7, ALogP 5.11, HBA 5, HBD 1, PSA 67.23, QED 0.34
Compound (SMILES): CN(C)C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccccc1)C2
InChIKey: HKUNJKBHBDFSIE-VWLOTQADSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 466.58, ALogP 3.59, HBA 5, HBD 0, PSA 58.44, QED 0.58
Compound (SMILES): CC(C)NC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: PTJIGZFENPOXHR-PMERELPUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 536.72, ALogP 5.33, HBA 5, HBD 1, PSA 67.23, QED 0.46
Compound (SMILES): O=c1c(O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: OIUBYZLTFSLSBY-HMGRVEAOSA-N
Target: Nonstructural protein 5 (SINGLE PROTEIN), Dengue virus
UniProt: V5TFZ2
Assay: Inhibition of DENV/NS5 RNA-dependent RNA polymerase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 464.38, ALogP -0.54, HBA 12, HBD 8, PSA 210.51, QED 0.24
Compound (SMILES): CC(C)(C)CN1CCC(NC(=O)c2csc(NC(=O)c3ccc4cc5n(c4c3)C3(CCC3)CNC5=O)n2)CC1
InChIKey: MJQUKUIDCUNAAB-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: Inhibition of Erk2
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 548.71, ALogP 4.21, HBA 7, HBD 3, PSA 108.36, QED 0.44
Compound (SMILES): CC(C)c1c(-c2nnc(OC3CCNCC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: AIAKFZWQGGMPFJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 538.56, ALogP 3.95, HBA 10, HBD 3, PSA 131.5, QED 0.31
Compound (SMILES): Cn1ncc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: YOUZAJBMSLTNRU-QHCPKHFHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 600.48, ALogP 4.25, HBA 7, HBD 2, PSA 135.43, QED 0.31
Compound (SMILES): CCc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: WJGBWZYBCVVZMH-SFHVURJKSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.34, ALogP 3.74, HBA 5, HBD 2, PSA 101.29, QED 0.54
Compound (SMILES): Cn1ncc(-c2ccccc2)c(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: CMHZKJXTYSOXKN-QFIPXVFZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 522.39, ALogP 4.85, HBA 5, HBD 2, PSA 101.29, QED 0.36
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3ccncc3)cc2)cc1
InChIKey: SQWGCQTZANCRQT-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 344 nM (pChEMBL 6.460000038146973)
Descriptors: MW 457.51, ALogP 2.39, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)N(C)C)cc2)cc1
InChIKey: MDYILYKXSLZVLM-KRWDZBQOSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 1057 nM (pChEMBL 5.980000019073486)
Descriptors: MW 409.46, ALogP 1.27, HBA 6, HBD 3, PSA 119.41, QED 0.45
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(c3cncnc3)CC2C1
InChIKey: GDPOVVOCCNPUOW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 360.51, ALogP 3.65, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(c3ncccn3)CC2C1
InChIKey: LWUYMBKCCILSCM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 360.51, ALogP 3.65, HBA 4, HBD 0, PSA 32.26, QED 0.81
Compound (SMILES): CCNC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: NJCFKWLXWYVKMY-LJAQVGFWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 522.69, ALogP 4.94, HBA 5, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CC(C)(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)O
InChIKey: SMHWZVUXZOMKAT-ROUUACIJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 416.47, ALogP 2.34, HBA 4, HBD 4, PSA 127.17, QED 0.52
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCN3CCCC3)C2)cc1
InChIKey: CTYDLPJNEOBCAA-MGBGTMOVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 201 nM (pChEMBL 6.699999809265137)
Descriptors: MW 592.78, ALogP 5.44, HBA 6, HBD 0, PSA 67.67, QED 0.33
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCN3CCCCC3)C2)cc1
InChIKey: PVLDWGPAFHHLQK-UUWRZZSWSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 606.81, ALogP 5.83, HBA 6, HBD 0, PSA 67.67, QED 0.3
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)ccc1O)c1ccccc1
InChIKey: INXWGOLWSBWSOQ-UHFFFAOYSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of human HDAC1 expressed in mammalian cells
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 289.33, ALogP 4.31, HBA 2, HBD 2, PSA 49.33, QED 0.71
Compound (SMILES): CNc1ncc(C(=O)Nc2cc(C(=O)Nc3cccc(C(F)(F)F)c3F)ccc2C)c(NC)n1
InChIKey: YJAHLZMTOSJPLA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 6679 nM (pChEMBL 5.170000076293945)
Descriptors: MW 476.43, ALogP 4.53, HBA 6, HBD 4, PSA 108.04, QED 0.39
Compound (SMILES): CC(C)c1c(-c2nnc(OCC3CCNCC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: OQLQJPJMZFAIDU-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 552.59, ALogP 4.2, HBA 10, HBD 3, PSA 131.5, QED 0.28
Compound (SMILES): CC(C)c1c(-c2nnc(O[C@H]3CCNC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: WICCBBOVLJSUTQ-AWEZNQCLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 524.53, ALogP 3.56, HBA 10, HBD 3, PSA 131.5, QED 0.32
Compound (SMILES): Cn1nccc(-c2ccc(C[C@H](NC(=O)c3c(Cl)cccc3Cl)C(=O)O)cc2)c1=O
InChIKey: FPRXGNGLIQZNBP-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 446.29, ALogP 3.18, HBA 5, HBD 2, PSA 101.29, QED 0.61
Compound (SMILES): Cc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)O)cc1
InChIKey: FOPAGNZNZJWJTG-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 460.32, ALogP 3.49, HBA 5, HBD 2, PSA 101.29, QED 0.59
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)c2nnn[nH]2)cc1
InChIKey: FOUDHXTZQKEKBC-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 500.35, ALogP 2.99, HBA 8, HBD 2, PSA 127.68, QED 0.4
Compound (SMILES): NCC(=O)NCC1CC1(C(=O)C1NCCc2ccccc21)c1ccccc1
InChIKey: JJVUOKFSHYKOJS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 363.46, ALogP 1.48, HBA 4, HBD 3, PSA 84.22, QED 0.73
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3cccnc3)cc2)cc1
InChIKey: WPAHDVHPQGUCCP-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 401 nM (pChEMBL 6.400000095367432)
Descriptors: MW 457.51, ALogP 2.39, HBA 7, HBD 3, PSA 129.06, QED 0.33
Compound (SMILES): NCC(=O)NCC1CC1(C(=O)N1CCc2ccccc21)c1ccccc1
InChIKey: WRXKFTMLELOBNB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 349.43, ALogP 1.61, HBA 3, HBD 2, PSA 75.43, QED 0.86
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)Cc3ccccc3)cc2)cc1
InChIKey: KWWODZMHQNKZHP-QFIPXVFZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 456.52, ALogP 2.99, HBA 6, HBD 3, PSA 116.17, QED 0.34
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(c3ccccc3)CC2C1
InChIKey: NIKYPYAIHGCRMC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 358.53, ALogP 4.86, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(c3ccccn3)CC2C1
InChIKey: QFURDKZFPGIQLC-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 2.344 nM (pChEMBL 8.630000114440918)
Descriptors: MW 359.52, ALogP 4.26, HBA 3, HBD 0, PSA 19.37, QED 0.8
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(C3CCCC3)CC2C1
InChIKey: MJQVOFAVZVQEPV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.4169 nM (pChEMBL 9.380000114440918)
Descriptors: MW 350.55, ALogP 4.6, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CC(C)N1CC2CC=C(c3ccc(CCN4CCCC4)cc3)C2C1
InChIKey: XYXLEKOLPWSLEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.955 nM (pChEMBL 9.020000457763672)
Descriptors: MW 324.51, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.81
Compound (SMILES): NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2cn(S(=O)(=O)c3ccccc3)c3ccccc23)[nH]c2cc(Br)ccc12
InChIKey: IFCHILTVHARJQZ-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2 mediated DNA relaxation
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 841.55, ALogP 8.27, HBA 5, HBD 4, PSA 125.77, QED 0.11
Compound (SMILES): NCCc1c(C(c2[nH]c3cc(Br)ccc3c2CCNC(=O)C(F)(F)F)c2c[nH]c3ccccc23)[nH]c2cc(Br)ccc12
InChIKey: YZRDPNPPJTVMET-UHFFFAOYSA-N
Target: DNA topoisomerase 2-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P11388
Assay: Inhibition of topoisomerase 2 mediated DNA relaxation
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 701.39, ALogP 7.56, HBA 2, HBD 5, PSA 102.49, QED 0.11
Compound (SMILES): Cc1cc(C)cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)c1
InChIKey: AGKSAEJJQWDEES-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 412.5, ALogP 4.14, HBA 6, HBD 1, PSA 85.59, QED 0.53
Compound (SMILES): Cc1cc(C)n(-c2cc(NC(=O)Cc3ccc(S(C)(=O)=O)cc3)nc(-c3ccccn3)n2)n1
InChIKey: ZKEREZNJKGRMFY-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 462.54, ALogP 2.93, HBA 8, HBD 1, PSA 119.73, QED 0.47
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2CCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@]3(COCCC#N)C2)cc1
InChIKey: ILEMCOFCDBYSCT-SSEXGKCCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 548.68, ALogP 5.26, HBA 6, HBD 0, PSA 88.22, QED 0.38
Compound (SMILES): CCOc1ccc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)cc1OC
InChIKey: PNLGKAIYTKSYNF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 458.52, ALogP 3.93, HBA 8, HBD 1, PSA 104.05, QED 0.43
Compound (SMILES): COCCCOC[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCN(S(=O)(=O)c1ccc(C(C)(C)C)cc1)C2
InChIKey: BIEOWMRLZMSLDE-WJOKGBTCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Antagonist activity at GR in SW1353/MMTV5 cells assessed as inhibition of dexamethasone-induced luciferase expression
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 567.73, ALogP 5.38, HBA 6, HBD 0, PSA 73.66, QED 0.32
Compound (SMILES): CC(C)CN(C[C@H](O)C(=O)O)C(=O)N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: ZOVVXQFUXIVSFR-FZMZJTMJSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 384.39, ALogP 0.21, HBA 6, HBD 6, PSA 167.63, QED 0.33
Compound (SMILES): COc1nc(NCCCCN(C)C)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2C)ccc1C
InChIKey: URQPVDYOROHODX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 558.61, ALogP 5.38, HBA 7, HBD 3, PSA 108.48, QED 0.27
Compound (SMILES): COc1nc(Nc2ccc(N3CCN(C)CC3)cc2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2F)ccc1C
InChIKey: AUXWRZFXSWNNSA-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 637.64, ALogP 5.95, HBA 8, HBD 3, PSA 111.72, QED 0.2
Compound (SMILES): COc1nc(NCCCN2CCN(C)CC2)ncc1C(=O)Nc1cc(C(=O)Nc2cccc(C(F)(F)F)c2C)ccc1C
InChIKey: IZGPDIJRXUJVSZ-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of KDR
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 599.66, ALogP 4.67, HBA 8, HBD 3, PSA 111.72, QED 0.29
Compound (SMILES): CC(N)COc1nnc(-c2cn3ncnc(Nc4cc(C(=O)NC5CC5)c(F)cc4F)c3c2C(C)C)o1
InChIKey: NXJWRSVRPJAYKF-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 512.52, ALogP 3.54, HBA 10, HBD 3, PSA 145.49, QED 0.31
Compound (SMILES): CC(C)c1c(-c2nnc(N3CCN(C)CC3)o2)cn2ncnc(Nc3cc(C(=O)NC4CC4)c(F)cc3F)c12
InChIKey: IHOOKNMBJBLZPJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 537.58, ALogP 3.57, HBA 10, HBD 2, PSA 116.72, QED 0.36
Compound (SMILES): FCCOc1cccc(CN2CCN(c3ccc(Cl)cc3)CC2)c1
InChIKey: ISUMRTRTOVSWNW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 long receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 348.85, ALogP 4.01, HBA 3, HBD 0, PSA 15.71, QED 0.78
Compound (SMILES): COc1cc(CN2CCN(c3ccc(Cl)cc3)CC2)c(OCCF)cc1OC
InChIKey: XBXGSRGFTFVODB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to human dopamine D2 long receptor
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 408.9, ALogP 4.03, HBA 5, HBD 0, PSA 34.17, QED 0.66
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)NS(C)(=O)=O)cc1
InChIKey: UDLGQJHWEZPISX-KRWDZBQOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 553.42, ALogP 2.18, HBA 8, HBD 2, PSA 136.46, QED 0.44
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@@H](CO)NC(=O)c2c(Cl)cccc2Cl)cc1
InChIKey: DSRYWCFQVDZVPR-HNNXBMFYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 462.33, ALogP 3.1, HBA 6, HBD 2, PSA 93.45, QED 0.56
Compound (SMILES): COc1cnn(C)c(=O)c1-c1ccc(C[C@H](NC(=O)c2c(Cl)cccc2Cl)C(=O)NO)cc1
InChIKey: RVZYPCNWXCGBGD-INIZCTEOSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of human integrin alpha-4-beta-1-mediated Ramos cell adhesion to immobilized VCAM1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.33, ALogP 2.61, HBA 7, HBD 3, PSA 122.55, QED 0.35
Compound (SMILES): CC(C)N(C(=O)C1(c2ccccc2)CC1CNC(=O)CN)C(C)C
InChIKey: LHEVFGSJGDXFCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 331.46, ALogP 1.66, HBA 3, HBD 2, PSA 75.43, QED 0.8
Compound (SMILES): Cc1ccc(Oc2ccc(N(C[C@H](O)C(=O)NO)S(=O)(=O)c3ccccc3)cc2)cc1
InChIKey: PDLSPVLGWRRTFM-NRFANRHFSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of full length MMP2
Measurement: IC50 = 2382 nM (pChEMBL 5.619999885559082)
Descriptors: MW 442.49, ALogP 2.85, HBA 6, HBD 3, PSA 116.17, QED 0.36
Compound (SMILES): C1=C(c2ccc(CCN3Cc4ccccc4C3)cc2)C2CN(Cc3ccccc3)CC2C1
InChIKey: JLAMKRXQRNZJDJ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 420.6, ALogP 5.78, HBA 2, HBD 0, PSA 6.48, QED 0.5
Compound (SMILES): C1=C(c2ccc(CCN3CCCC3)cc2)C2CN(CC3CC3)CC2C1
InChIKey: SMDURVDNVKUIAT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Displacement of N-[3H]methylhistamine from histamine H3 receptor in rat cortex
Measurement: Ki = 0.1122 nM (pChEMBL 9.949999809265137)
Descriptors: MW 336.52, ALogP 4.07, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CNCc1ccncc1
InChIKey: NOZPULFYDFZTCM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.47, ALogP 3, HBA 3, HBD 1, PSA 45.23, QED 0.81
Compound (SMILES): CCN(CC)C(=O)C1(c2ccccc2)CC1CN(C)C
InChIKey: NMRSWXVEITZBIQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 274.41, ALogP 2.37, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1cc(CC(=O)Nc2cc(-n3nc(C)cc3C)nc(-c3ccccn3)n2)cc(OC)c1
InChIKey: USHUMFPTMMCHJE-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 444.5, ALogP 3.54, HBA 8, HBD 1, PSA 104.05, QED 0.46
Compound (SMILES): COc1cc(/C=C2\CC/C(=C\c3ccc(O)c(OC)c3)C2=O)ccc1O
InChIKey: NZSRSKNDCCSSGY-KAVGSWPWSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human recombinant CYP3A4
Measurement: IC50 = 64900 nM (pChEMBL 4.190000057220459)
Descriptors: MW 352.39, ALogP 3.94, HBA 5, HBD 2, PSA 75.99, QED 0.82