lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cc2c(cc1C)CC(CC1CN=CN1)C2
InChIKey: MOZAMAQLWQBIOW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 228.34, ALogP 2.41, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): CN(C)C(=O)CC1(O)CCCC(/C=C/C(O)CCCCc2ccc(N=[N+]=[N-])c(I)c2)C1
InChIKey: PDKBOKVLGLOOGX-PKNBQFBNSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibition against binding of radioligand [3H]LTB4 to Leukotriene B4 receptor in human neutrophil membranes
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 540.45, ALogP 5.26, HBA 4, HBD 2, PSA 109.53, QED 0.11
Compound (SMILES): CN(C)C(=O)CC1(O)CCCC(/C=C/C(O)CCCCc2ccc(N=[N+]=[N-])cc2)C1
InChIKey: PFJWZQPRTBISOJ-SDNWHVSQSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibition against binding of radioligand [3H]LTB4 to Leukotriene B4 receptor in human neutrophil membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 414.55, ALogP 4.66, HBA 4, HBD 2, PSA 109.53, QED 0.19
Compound (SMILES): Cc1ccc2c(c1)C(C(=O)Nc1c(C)cccc1C)c1ccccc1CO2
InChIKey: LGHRLLBSGIWZIP-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 357.45, ALogP 5.27, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): Cc1ccc2c(c1)C(C(=O)Nc1c(Br)cccc1Br)c1ccccc1CO2
InChIKey: DESUQKQHSZBCCF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 487.19, ALogP 6.18, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): O=C(O)CC1(O)CCCC(/C=C/C(O)CCCCc2ccccc2)C1
InChIKey: HGDRLKMEWSBKRS-OUKQBFOZSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibition against binding of radioligand [3H]LTB4 to Leukotriene B4 receptor in human neutrophil membranes
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.47, ALogP 3.71, HBA 3, HBD 3, PSA 77.76, QED 0.47
Compound (SMILES): O=[N+]([O-])c1c(C(F)(F)F)n[nH]c1-c1ccccc1
InChIKey: FAHRYEXMSLOYOP-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 257.17, ALogP 3, HBA 3, HBD 1, PSA 71.82, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccc3ccccc3c2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: DOBARAYAGKVEBY-UAXGYZNNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1077.26
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCC(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: LDVBBPJXWVIMKO-GRKCGZHSSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonistic activity towards Melanocortin 1 receptor in the Xenopus frog skin assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1027.2
Compound (SMILES): O=[N+]([O-])c1ccc(-c2[nH]nc(C(F)(F)F)c2[N+](=O)[O-])cc1
InChIKey: JFVXUNLAKNXKMB-UHFFFAOYSA-N
Target: Sulfonylurea receptor 1, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q09428
Assay: Maximum activation of human KATP (SUR1/Kir6.2) channel expressed in Xenopus oocytes
Measurement: EC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 302.17, ALogP 2.91, HBA 5, HBD 1, PSA 114.96, QED 0.69
Compound (SMILES): C1=NC[C@@H](C[C@]23CCc4ccccc4C2C3)N1
InChIKey: UBVJBBCZXIOSMF-ATFAPYMMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 226.32, ALogP 2.5, HBA 2, HBD 1, PSA 24.39, QED 0.82
Compound (SMILES): Nc1ccc(-c2cc(=O)c3ccc(O)cc3o2)cc1
InChIKey: MYNFUICRGYXJID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 lck
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 2.75, HBA 4, HBD 2, PSA 76.46, QED 0.65
Compound (SMILES): [N-]=[N+]=Nc1ccc(CCCCC(O)/C=C/C2CCCC(O)(CC(=O)O)C2)cc1
InChIKey: OXQHNMUYVNZIHM-FMIVXFBMSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibition against binding of radioligand [3H]LTB4 to Leukotriene B4 receptor in human neutrophil membranes
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 387.48, ALogP 4.65, HBA 4, HBD 3, PSA 126.52, QED 0.18
Compound (SMILES): O=c1ccc2cc3ccoc3cc2o1
InChIKey: ZCCUUQDIBDJBTK-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 186.17, ALogP 2.54, HBA 3, HBD 0, PSA 43.35, QED 0.51
Compound (SMILES): C[n+]1ccc(/C=C/c2ccc(OCc3ccccc3)cc2)cc1.[Cl-]
InChIKey: KMQDUVGHYCAXAH-USRGLUTNSA-M
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Inhibitory activity against acetylcholinetransferase (AChE) enzyme
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 302.4, ALogP 4.26, HBA 1, HBD 0, PSA 13.11, QED 0.64
Compound (SMILES): COc1ccc(/C=C/c2cc[n+](CCO)cc2)c2ccccc12.[Br-]
InChIKey: QDWBXFDTKNGYFT-UHDJGPCESA-M
Target: Choline O-acetyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P28329
Assay: Inhibition of choline acetyltransferase (CAT) enzyme
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 306.39, ALogP 3.3, HBA 2, HBD 1, PSA 33.34, QED 0.73
Compound (SMILES): CCN(c1nc(C)nc(N2CCOCC2)n1)c1c(Br)cc(OC)cc1OC
InChIKey: FKWFEXHQWCTXFD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 438.33, ALogP 2.95, HBA 8, HBD 0, PSA 72.84, QED 0.68
Compound (SMILES): O=C(Nc1c(Cl)cccc1Cl)C1c2ccccc2COc2cc(Br)ccc21
InChIKey: QWTOEXSOIYJUNT-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 463.16, ALogP 6.42, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1c(Br)cc(C(C)C)cc1OC
InChIKey: QHXXXWLVBIKRPD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.31, ALogP 5.15, HBA 4, HBD 0, PSA 38.25, QED 0.72
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1c(Br)cc(N(C)C)cc1OC
InChIKey: RWCFSMJFBUIHJX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 379.3, ALogP 4.09, HBA 5, HBD 0, PSA 41.49, QED 0.78
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCC2CCCCC2)C(C)C)c1
InChIKey: YILDJMOAQGSSRL-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 536.69, ALogP 3.23, HBA 7, HBD 3, PSA 131.03, QED 0.31
Compound (SMILES): Cc1c(C(=O)N=C(N)N)cnn1-c1cccc2ncccc12
InChIKey: QFKUIEOWXKLDTC-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 294.32, ALogP 1.14, HBA 4, HBD 2, PSA 112.18, QED 0.54
Compound (SMILES): N=C(N)NC(=O)c1cnn(-c2ccccc2)c1C1CC1
InChIKey: YZLNQKMWEXOAPY-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: In vitro concentration required to inhibit NHE-1 mediated intracellular maximal pH recovery by 50%
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 269.31, ALogP 1.37, HBA 4, HBD 3, PSA 96.79, QED 0.58
Compound (SMILES): C#CCN1C(=O)N(CC#C)[C@H](Cc2ccccc2)[C@@H]2OC(C)(C)O[C@H]2[C@H]1Cc1ccccc1
InChIKey: SJOLLEWVTKDCTH-XPGKHFPBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 442.56, ALogP 3.73, HBA 3, HBD 0, PSA 42.01, QED 0.64
Compound (SMILES): CC(/C=N/O)CC#CCN(C)C
InChIKey: PZJBFYVPTOHWSK-CSKARUKUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from Muscarinic acetylcholine receptor M2 from rat heart homogenates
Measurement: IC50 = 34200 nM (pChEMBL 4.46999979019165)
Descriptors: MW 168.24, ALogP 1.04, HBA 3, HBD 1, PSA 35.83, QED 0.3
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)cc1
InChIKey: OTTXBZBGRVLYFK-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 506.58, ALogP 3.67, HBA 7, HBD 2, PSA 119.39, QED 0.39
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2c(Br)cc(OC)cc2OC)n1
InChIKey: QEIDUTLVJUJMLK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 423.36, ALogP 4.57, HBA 6, HBD 0, PSA 50.72, QED 0.62
Compound (SMILES): CCN(CC)c1nc(C)nc(N(CC)c2c(Br)cc(OC)cc2OC)n1
InChIKey: IWZODEPQYALBFO-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 424.34, ALogP 3.96, HBA 7, HBD 0, PSA 63.61, QED 0.64
Compound (SMILES): CC(=O)N1CSC[C@@H]1C(=O)N/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)C(=O)O
InChIKey: CPWXAEABNBAWBW-LTFKWQPMSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 509.37, ALogP 3.1, HBA 6, HBD 3, PSA 128.7, QED 0.51
Compound (SMILES): Fc1cccc2c1CC(CC1CN=CN1)C2
InChIKey: LQJGPTUEUKGVLC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 218.28, ALogP 1.93, HBA 2, HBD 1, PSA 24.39, QED 0.81
Compound (SMILES): CC(C)Oc1cccc(-n2c(CNC(=O)NCc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: SVPRXCNLWFSJRD-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 521.42, ALogP 4.93, HBA 5, HBD 2, PSA 85.25, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)N/C(=C/c1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)C(=O)O
InChIKey: TZHPMUDTJGJDTC-LFIBNONCSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 435.31, ALogP 4.83, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): O=C(O)/C(=C\c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: JHVQIXLAISWIES-LZYBPNLTSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 491.72, ALogP 4.54, HBA 5, HBD 3, PSA 121.28, QED 0.34
Compound (SMILES): O=C(O)/C(=C/c1ccc(NC(=O)c2c(Cl)cncc2Cl)cc1)NC(=O)c1cccnc1Cl
InChIKey: JHVQIXLAISWIES-PXNMLYILSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of VLA-4 to VCAM-1 binding
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 491.72, ALogP 4.54, HBA 5, HBD 3, PSA 121.28, QED 0.34
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc([N+](=O)[O-])cc21
InChIKey: FJOMUBRSENJMKH-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 444.53, ALogP 6.5, HBA 4, HBD 1, PSA 81.47, QED 0.36
Compound (SMILES): Fc1cc2c(cc1F)CC(CC1CN=CN1)C2
InChIKey: AFODDVAUCQPPQC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 236.26, ALogP 2.07, HBA 2, HBD 1, PSA 24.39, QED 0.83
Compound (SMILES): C1=NCC(Cc2cc3cc(-c4ccccc4)ccc3o2)N1
InChIKey: ZNSHLPRLPZATTL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity was determined against serotonin reuptake site of rat in presence of [3H]paroxetine radioligand
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 276.34, ALogP 3.64, HBA 3, HBD 1, PSA 37.53, QED 0.79
Compound (SMILES): CCOC(Cc1ccc(OCCN2c3ccccc3C=Cc3ccccc32)cc1)C(=O)O
InChIKey: WHIIUMONQPXPQT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 429.52, ALogP 5.42, HBA 4, HBD 1, PSA 59, QED 0.49
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(Cl)c2c1
InChIKey: HADJVDJPSUSVPZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 0.03 nM (pChEMBL 10.520000457763672)
Descriptors: MW 292.73, ALogP 2.21, HBA 5, HBD 1, PSA 71.3, QED 0.68
Compound (SMILES): CCCCN(CC)c1cc(C)nc(N(CC)c2ccc(C(C)=O)cc2Br)n1
InChIKey: LVCIPIXTPJVZBL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 433.39, ALogP 5.53, HBA 5, HBD 0, PSA 49.33, QED 0.49
Compound (SMILES): CC(C)Oc1cccc(-n2c(C/N=C(\S)Nc3ccc(Br)cc3)nc3ccccc3c2=O)c1
InChIKey: DFLAXXYUMGWHNF-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 6929 nM (pChEMBL 5.159999847412109)
Descriptors: MW 523.46, ALogP 5.83, HBA 5, HBD 2, PSA 68.51, QED 0.19
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2c(Br)cc(Br)cc2OC)n1
InChIKey: JRXMFXJPBXGXPF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 472.23, ALogP 5.32, HBA 5, HBD 0, PSA 41.49, QED 0.55
Compound (SMILES): Cc1cc2c(cc1C)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIKey: LWCGWMZYOKTLGY-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.59, ALogP 7.21, HBA 2, HBD 1, PSA 38.33, QED 0.48
Compound (SMILES): C[C@H]1Cn2c(=O)[nH]c3cc(N(C)C)cc(c32)CN1CC1CC1
InChIKey: JAPMWTTXDPMOLU-NSHDSACASA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 6652.73 nM (pChEMBL 5.179999828338623)
Descriptors: MW 300.41, ALogP 2.01, HBA 4, HBD 1, PSA 44.27, QED 0.94
Compound (SMILES): CC(C)(C)OC(=O)C1CCCN1CC#CCN1C(=O)N(CC#CCN2CCCC2C(=O)OC(C)(C)C)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: VLUCDPIEGIFEJQ-SQLYEEAASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 769, ALogP 4.29, HBA 9, HBD 2, PSA 123.09, QED 0.27
Compound (SMILES): CCN(CC)CC#CCN1C(=O)N(CC#CCN(CC)CC)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: IPTLDBVQPZYILI-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 572.79, ALogP 3.36, HBA 5, HBD 2, PSA 70.49, QED 0.38
Compound (SMILES): O=C1N(CC#CCN2CCCCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#CCN1CCCCC1
InChIKey: DDKJLKRJQBXZPX-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 596.82, ALogP 3.65, HBA 5, HBD 2, PSA 70.49, QED 0.46
Compound (SMILES): O=C1N(CC#CCN2CCOCC2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccccc2)N1CC#CCN1CCOCC1
InChIKey: ONKFQYJMISNFKD-WZJLIZBTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-protease
Measurement: Ki >= 1000 nM (pChEMBL 6)
Descriptors: MW 600.76, ALogP 1.34, HBA 7, HBD 2, PSA 88.95, QED 0.44
Compound (SMILES): CCO[C@@H](Cc1ccc(OCCn2c3ccccc3c3ccncc32)cc1)C(=O)O
InChIKey: OCSNIPAKIFPWTJ-QHCPKHFHSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation using receptor transactivation assay against hPPAR alpha
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 404.47, ALogP 4.3, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2CSc2ccc(Br)cc21
InChIKey: LAEYNVWAHCNFTQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 494.5, ALogP 8.07, HBA 2, HBD 1, PSA 29.1, QED 0.4
Compound (SMILES): C=C1c2ccc(Cl)cc2C=C(N2CCN(C)CC2)c2ccccc21
InChIKey: PRRVUGWDILXJOU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against Dopamine receptor D1 using [3H]-SCN 23390 in rat brain
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 336.87, ALogP 4.46, HBA 2, HBD 0, PSA 6.48, QED 0.76
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(Br)c2c1
InChIKey: NRCNLRMWSMFETI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 337.18, ALogP 2.32, HBA 5, HBD 1, PSA 71.3, QED 0.67
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2ccc(I)cc2Br)n1
InChIKey: BEDIYAIJWSUPPK-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 489.2, ALogP 5.16, HBA 4, HBD 0, PSA 32.26, QED 0.53
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)NCc2nc3ccccc3c(=O)n2-c2cccc(OC(C)C)c2)c1
InChIKey: BTXKHCHLZQROCG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of specific binding of [125 I] Bolton Hunter CCK-8 to Cholecystokinin type A receptor in the rat pancreas
Measurement: IC50 = 1465 nM (pChEMBL 5.829999923706055)
Descriptors: MW 500.56, ALogP 4.67, HBA 7, HBD 2, PSA 111.55, QED 0.34
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2ccc(C(C)=O)cc2Br)n1
InChIKey: CZZWIASDTUMWTL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 405.34, ALogP 4.75, HBA 5, HBD 0, PSA 49.33, QED 0.62
Compound (SMILES): CCCCN(CC)c1cc(C)nc(N(CC)c2ccc(I)cc2Br)n1
InChIKey: RVHWWFUOCGKGHA-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 517.25, ALogP 5.94, HBA 4, HBD 0, PSA 32.26, QED 0.41
Compound (SMILES): CC(=O)C(C)CC#CCN1CCCC1
InChIKey: FFWLTEFDRQBMQC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from Muscarinic acetylcholine receptor M2 from rat heart homogenates
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 193.29, ALogP 1.7, HBA 2, HBD 0, PSA 20.31, QED 0.64
Compound (SMILES): Cc1cc(C)c(NC(=O)C2c3ccccc3COc3ccc(C)cc32)c(C)c1
InChIKey: ZPPXXXPDPZCDKV-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 371.48, ALogP 5.58, HBA 2, HBD 1, PSA 38.33, QED 0.64
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(F)cc21
InChIKey: RWLUEHGGPAVAAQ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 417.52, ALogP 6.74, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CCCCN(Cc1nn[nH]n1)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: YNQBTJXKWWZGGE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 487.45, ALogP 5.15, HBA 7, HBD 1, PSA 86.72, QED 0.42
Compound (SMILES): CCC(CC)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: JVWGTJAWLAVUDV-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 404.4, ALogP 6.73, HBA 3, HBD 0, PSA 29.02, QED 0.51
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(N)=O)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: LGHMHOHMGCTKDT-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Binding affinity for Leukotriene B4 (LTB4) receptor
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.58, ALogP 4.33, HBA 6, HBD 2, PSA 117.31, QED 0.41
Compound (SMILES): COc1ccc(OC)c(CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2)C(C)C)c1
InChIKey: LZUSNJFQIBHZRE-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against recombinant human Caspase-1
Measurement: IC50 = 7070 nM (pChEMBL 5.150000095367432)
Descriptors: MW 530.64, ALogP 2.85, HBA 7, HBD 3, PSA 131.03, QED 0.32
Compound (SMILES): CCCCOc1nscc1C1=CCCN(C)C1
InChIKey: VRKZGZGFSICLGU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-Pz (pirenzepine) from the muscarinic receptor M1 of the rat hippocampus
Measurement: IC50 = 565 nM (pChEMBL 6.25)
Descriptors: MW 252.38, ALogP 3.04, HBA 4, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): COC(=O)c1cc(C)cc2c1OCc1ccccc1C2C(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: LRCLMLRBNOVJSD-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 471.6, ALogP 6.69, HBA 4, HBD 1, PSA 64.63, QED 0.42
Compound (SMILES): Cc1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CC2
InChIKey: AFNCMVHFJLXGFL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 411.59, ALogP 7.11, HBA 1, HBD 1, PSA 29.1, QED 0.49
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)NC(C)C)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: LCOBFNPHFDALDJ-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 527.66, ALogP 5.36, HBA 6, HBD 2, PSA 103.32, QED 0.32
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)NC)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: CIIUJGWVQJRIPP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 = 0.85 nM (pChEMBL 9.069999694824219)
Descriptors: MW 499.6, ALogP 4.59, HBA 6, HBD 2, PSA 103.32, QED 0.39
Compound (SMILES): CCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(C)cc21
InChIKey: GTWIRNCSQWSZJZ-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 385.51, ALogP 5.78, HBA 2, HBD 1, PSA 38.33, QED 0.62
Compound (SMILES): COC(=O)c1ccc2c(c1)C(C(=O)Nc1c(C(C)C)cccc1C(C)C)c1ccccc1CO2
InChIKey: CCKPSQMDQXIBOG-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 457.57, ALogP 6.38, HBA 4, HBD 1, PSA 64.63, QED 0.45
Compound (SMILES): CCCc1c(OCCCOc2ccc(C(=O)N3CCCC3)c(OC)c2CCC)ccc2c1OC(C(=O)O)CC2
InChIKey: POSHDLOOHKRLEK-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory activity against leukotriene B4 receptor
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 539.67, ALogP 5.46, HBA 6, HBD 1, PSA 94.53, QED 0.34
Compound (SMILES): CC(=O)CCC#CCN(C)C
InChIKey: UYTLBASHEWACKP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Displacement of [3H]QNB from Muscarinic acetylcholine receptor M2 from rat heart homogenates
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 153.22, ALogP 0.92, HBA 2, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)OCc1ccccc1)C(=O)CNS(=O)(=O)CCc1cccc2ccccc12
InChIKey: FGWZMPFPJCRMQG-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against caspase-1
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 498.56, ALogP 2.64, HBA 6, HBD 3, PSA 138.87, QED 0.35
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(N3CCCC3)c2c1
InChIKey: OQLFJTCOYYHIKI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 61.12 nM (pChEMBL 7.210000038146973)
Descriptors: MW 327.39, ALogP 2.15, HBA 6, HBD 1, PSA 74.54, QED 0.69
Compound (SMILES): Cc1[nH]c(C(=O)O)c(/C=C/C(=O)Nc2ccccc2)c1-c1ccccc1
InChIKey: KTVBMCFPINGKAZ-OUKQBFOZSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 346.39, ALogP 4.34, HBA 2, HBD 3, PSA 82.19, QED 0.6
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(-c3ccccc3)c2c1
InChIKey: VABDCPDEFUPFHF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 60.03 nM (pChEMBL 7.21999979019165)
Descriptors: MW 334.38, ALogP 3.22, HBA 5, HBD 1, PSA 71.3, QED 0.59
Compound (SMILES): C=Cc1cc(N2CCNCC2)nc2ccc([N+](=O)[O-])cc12
InChIKey: BFHGMHUBVIINKT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 284.32, ALogP 2.2, HBA 5, HBD 1, PSA 71.3, QED 0.69
Compound (SMILES): C=CCc1cc(N2CCNCC2)nc2ccc([N+](=O)[O-])cc12
InChIKey: MQKUUUQECTZPIV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 1.67 nM (pChEMBL 8.779999732971191)
Descriptors: MW 298.35, ALogP 2.28, HBA 5, HBD 1, PSA 71.3, QED 0.53
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(Cc3ccccc3)c2c1
InChIKey: SOYBGJFHGGERLE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 126.86 nM (pChEMBL 6.900000095367432)
Descriptors: MW 348.41, ALogP 3.14, HBA 5, HBD 1, PSA 71.3, QED 0.58
Compound (SMILES): CCc1cccc(CC)c1NC(=O)C1c2ccccc2COc2ccc(C(C)C)cc21
InChIKey: VLFQOCBYCLPBQA-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 413.56, ALogP 6.6, HBA 2, HBD 1, PSA 38.33, QED 0.51
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2COc2ccc(C#N)cc21
InChIKey: VIDOBCZEQCDCFR-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 424.54, ALogP 6.47, HBA 3, HBD 1, PSA 62.12, QED 0.52
Compound (SMILES): CN(c1nc2ccccc2c(=O)o1)S(=O)(=O)c1ccccc1
InChIKey: BFHKXBINBJJTSZ-UHFFFAOYSA-N
Target: Complement C1r subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P00736
Assay: In vitro inhibition of purified human C1r protease.
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 316.34, ALogP 2.01, HBA 5, HBD 0, PSA 80.48, QED 0.74
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(-c3cccs3)c2c1
InChIKey: OUNOEBORGPSUGT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 67.24 nM (pChEMBL 7.170000076293945)
Descriptors: MW 340.41, ALogP 3.28, HBA 6, HBD 1, PSA 71.3, QED 0.59
Compound (SMILES): O=[N+]([O-])c1ccc2nc(N3CCNCC3)cc(-c3ccco3)c2c1
InChIKey: APJKUNDSNZQZPA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]citalopram from rat cortical serotonin transporter (SERT)
Measurement: Ki = 5.23 nM (pChEMBL 8.279999732971191)
Descriptors: MW 324.34, ALogP 2.81, HBA 6, HBD 1, PSA 84.44, QED 0.59
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2CCc2ccc(Br)cc21
InChIKey: ULPIYDNXOGETTF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 476.46, ALogP 7.57, HBA 1, HBD 1, PSA 29.1, QED 0.41
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)C1c2ccccc2C=Cc2ccccc21
InChIKey: LULQRSXBQCBDIW-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 395.55, ALogP 7.19, HBA 1, HBD 1, PSA 29.1, QED 0.5
Compound (SMILES): CCN(Cc1ccccc1)c1cc(C)nc(N(CC)c2ccc(C(C)C)cc2Br)n1
InChIKey: OIJYWIQXKZHHGT-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 467.46, ALogP 6.86, HBA 4, HBD 0, PSA 32.26, QED 0.36
Compound (SMILES): CCCCCCOc1nscc1C1=CCCN(C)C1
InChIKey: FBKNMNSUKXGQCW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-Pz (pirenzepine) from the muscarinic receptor M1 of the rat hippocampus
Measurement: IC50 = 715 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.44, ALogP 3.82, HBA 4, HBD 0, PSA 25.36, QED 0.71
Compound (SMILES): CCCCOc1cscc1C1=CCCN(C)C1
InChIKey: RNDWDAPMGUAANZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]-Pz (pirenzepine) from the muscarinic receptor M1 of the rat hippocampus
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 251.39, ALogP 3.65, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CC(C)(C)c1ccc2c(c1)C(C(=O)Nc1c(Cl)cccc1Cl)c1ccccc1CO2
InChIKey: FCWKKHQFMBQCEL-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 440.37, ALogP 6.95, HBA 2, HBD 1, PSA 38.33, QED 0.47
Compound (SMILES): O=C(O)c1ccsc1
InChIKey: YNVOMSDITJMNET-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Dissociation constant for binding to SH2 domain of Fyn protein kinase
Measurement: Kd = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 128.15, ALogP 1.45, HBA 2, HBD 1, PSA 37.3, QED 0.62
Compound (SMILES): COc1cc(Br)c(C(=O)O)cc1OC
InChIKey: HWFCHCRFQWEFMU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Dissociation constant for binding to SH2 domain of Fyn protein kinase
Measurement: Kd = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 261.07, ALogP 2.16, HBA 3, HBD 1, PSA 55.76, QED 0.91
Compound (SMILES): CC1(C)OC(C(C)(C)C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: DJETUOJRHYCFLA-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against Progesterone receptor (PR) in transcriptional activation assay in human T47D breast carcinoma cell line
Measurement: IC50 = 126.6 nM (pChEMBL 6.900000095367432)
Descriptors: MW 338.43, ALogP 5.41, HBA 3, HBD 1, PSA 45.05, QED 0.76
Compound (SMILES): CC1(C)OC(c2cccs2)Nc2ccc(-c3cc(F)cc(C#N)c3)cc21
InChIKey: JVSPQULNYQNSBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against Progesterone receptor (PR) in transcriptional activation assay in human T47D breast carcinoma cell line
Measurement: IC50 = 51.2 nM (pChEMBL 7.289999961853027)
Descriptors: MW 364.45, ALogP 5.8, HBA 4, HBD 1, PSA 45.05, QED 0.62
Compound (SMILES): CC1(C)Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIKey: CKGYYSCRMPSKOV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 310.37, ALogP 4.78, HBA 3, HBD 1, PSA 45.05, QED 0.82
Compound (SMILES): Nc1ncc2c(n1)CCC(NC(=O)[C@@H]1CCCN1C(=O)[C@@H](CC1CCCCC1)NS(=O)(=O)Cc1ccccc1)C2
InChIKey: NDBREZPDKQZQBI-MGURPGMTSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibitory activity against Trypsin
Measurement: Ki > 68300 nM (pChEMBL 4.165999889373779)
Descriptors: MW 568.74, ALogP 2.48, HBA 7, HBD 3, PSA 147.38, QED 0.42
Compound (SMILES): O=C1c2ccccc2-c2cc3c(cc21)OCO3
InChIKey: DHARSBAXFUGPFO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 224.22, ALogP 2.63, HBA 3, HBD 0, PSA 35.53, QED 0.59
Compound (SMILES): CC1Nc2ccc(-c3cccc(Cl)c3)cc2C(C)(C)O1
InChIKey: APOKJMJRSRBMEF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 287.79, ALogP 5.03, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CCn1c2c(c3cc4c(cc3c1=O)OCO4)C(=O)CCC2
InChIKey: XGGWLMSCLLZCNQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 displacement.
Measurement: Ki = 6980 nM (pChEMBL 5.159999847412109)
Descriptors: MW 285.3, ALogP 2.27, HBA 5, HBD 0, PSA 57.53, QED 0.81
Compound (SMILES): CC1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIKey: INMUMXWXTDTJDF-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 296.35, ALogP 4.39, HBA 3, HBD 1, PSA 45.05, QED 0.85
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)C=C(C(=O)O)O[C@H]1C(=O)N(CCN=[N+]=[N-])CCc1ccccc1
InChIKey: LPYMQRVYNBUDBN-USXIJHARSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against sialidase (influenza B virus by enzyme inhibition assay.).
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 416.44, ALogP 0.57, HBA 6, HBD 3, PSA 170.72, QED 0.3
Compound (SMILES): CC1CSC(=O)[C@@H]2Cc3ccccc3CN2C1=O
InChIKey: GWSDRJYGBYCJNK-ACGXKRRESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 261.35, ALogP 1.85, HBA 3, HBD 0, PSA 37.38, QED 0.72
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)C1CCCC1)C(=O)c1nc2ccccc2s1
InChIKey: NQABUEUFRXDDFI-AWEZNQCLSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity against human alpha trypsin
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 387.51, ALogP 2.42, HBA 5, HBD 4, PSA 120.96, QED 0.24
Compound (SMILES): Cc1ccc(N2CC(=O)SCC(C)C2=O)cc1
InChIKey: ORJJWXMVPDTPRE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 249.34, ALogP 2.24, HBA 3, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CC1SC(=O)C2CSCN2C1=O
InChIKey: QTWHVXCQSZHINS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Compound was tested in vitro for inhibition of activity of rabbit lung Angiotensin I converting enzyme at pH 8.5; 0.14-10
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 203.29, ALogP 0.55, HBA 4, HBD 0, PSA 37.38, QED 0.58
Compound (SMILES): COc1ccc(-c2cc(=O)c3c(O)cc(OC)cc3o2)cc1
InChIKey: LZERJKGWTQYMBB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity to human placental aromatase in MCF7 cells assessed as inhibition constant
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 298.29, ALogP 3.18, HBA 5, HBD 1, PSA 68.9, QED 0.8
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H](C=O)OCC=O
InChIKey: WZPKZEDPVINBHB-ZCFIWIBFSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibitor constant against adenosine deaminase in 0.05 M sodium phosphate buffer at pH 7.0 was determined after heating to 100 degrees celsius
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 235.2, ALogP -0.68, HBA 8, HBD 1, PSA 112.99, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(=O)c3c(C)c(C)c(C)cc3o2)cc1
InChIKey: CMMLREBGPOOVPU-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed in HEK293 cells
Measurement: Ki = 4480 nM (pChEMBL 5.349999904632568)
Descriptors: MW 278.35, ALogP 4.69, HBA 2, HBD 0, PSA 30.21, QED 0.65
Compound (SMILES): N=C(N)c1ccc(C2=Cc3cc(C(=N)N)ccc3S2(=O)=O)cc1
InChIKey: REHJEBAFAVFSRP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 326.38, ALogP 1.54, HBA 4, HBD 4, PSA 133.88, QED 0.5
Compound (SMILES): CC1SC(=O)CNC1=O
InChIKey: SKHMYCKSUJUSEE-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of Angiotensin I converting enzyme activity at pH 8.5 in rabbit lung
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 145.18, ALogP -0.24, HBA 3, HBD 1, PSA 46.17, QED 0.51
Compound (SMILES): N=C(N)c1ccc(-c2csc3ccc(C(=N)N)cc23)cc1
InChIKey: VMWWDHLPNAKRQW-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 52900 nM (pChEMBL 4.28000020980835)
Descriptors: MW 294.38, ALogP 3.14, HBA 3, HBD 4, PSA 99.74, QED 0.44
Compound (SMILES): N=C(N)c1ccc(NC(=O)c2cc3cc(C(=N)N)ccc3s2)cc1
InChIKey: PTVUEPBSVZQNED-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Competitive reversible inhibition of bovine thrombin using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 40 mins by Michaelis-Menten plot analysis
Measurement: Ki = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 337.41, ALogP 2.72, HBA 4, HBD 5, PSA 128.84, QED 0.37
Compound (SMILES): C=CCN(CC=C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: JHKGUGIKUGELSW-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Compound was tested for its inhibitory activity against sialidase (Flu B, 4 nM).
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 323.35, ALogP -0.61, HBA 5, HBD 3, PSA 121.96, QED 0.54
Compound (SMILES): CCOC(=O)C1Nc2ccc(-c3cc(F)cc(C#N)c3)cc2C(C)(C)O1
InChIKey: SWLNWRPERFZMQP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic activity against Progesterone receptor (PR) in transcriptional activation assay in human T47D breast carcinoma cell line
Measurement: IC50 = 158.8 nM (pChEMBL 6.800000190734863)
Descriptors: MW 354.38, ALogP 3.93, HBA 5, HBD 1, PSA 71.35, QED 0.85
Compound (SMILES): CC1(C)OC(C(F)(F)F)Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: AGDLFZRDAMVXKE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against progesterone receptor using human T47D breast carcinoma cell line
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 338.35, ALogP 4.85, HBA 4, HBD 1, PSA 45.05, QED 0.81
Compound (SMILES): N=C(N)c1ccc2oc(Cc3cc4cc(C(=N)N)ccc4o3)cc2c1
InChIKey: GDNKXAVWNDFNLK-UHFFFAOYSA-N
Target: Glandular kallikrein (SINGLE PROTEIN), Sus scrofa
UniProt: P00752
Assay: Competitive reversible inhibition of porcine pancreatic kallikrein using alpha-N-benzoyl-DL-arginine-p-nitroanilide hydrochloride as substrate after 15 to 180 mins by Michaelis-Menten plot analysis
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 332.36, ALogP 3.34, HBA 4, HBD 4, PSA 126.02, QED 0.34