lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCn1cc(CCc2ccccc2)c(C2CCN(C[C@H]3CN([C@@H](C(=O)O)C4CCCCC4)C[C@@H]3c3ccccc3)CC2)n1
InChIKey: CAJQJFGPPJJDPS-GABYNLOESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 582.83, ALogP 6.62, HBA 5, HBD 1, PSA 61.6, QED 0.28
Compound (SMILES): C/C=C1/CC(CO)(COC(=O)CC(C(C)C)C(C)C)OC1=O
InChIKey: HHBHJZWCTGSGPC-MLPAPPSSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 312.41, ALogP 2.47, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): O=C(O)CCCCCC[C@@H]1[C@@H](CCC(O)CSc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIKey: UTWJCPYPHXPKCM-HOPUUNBDSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 478.57, ALogP 4.72, HBA 5, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): O=C1OC(Cc2c[nH]c3ccccc23)C(=O)N1Cc1cc(F)cc(F)c1
InChIKey: RRMHOUYEUUCREL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 4275 nM (pChEMBL 5.369999885559082)
Descriptors: MW 356.33, ALogP 3.54, HBA 3, HBD 1, PSA 62.4, QED 0.78
Compound (SMILES): CC(=O)Nc1ccc(N)c2cc(S(=O)(=O)O)ccc12
InChIKey: HHZJYPDSTRLGEP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration to inhibit HIV-1 integrase by 3' -processing method
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 280.31, ALogP 1.63, HBA 4, HBD 3, PSA 109.49, QED 0.57
Compound (SMILES): O=C1C(c2c(O)[nH]c3ccc(Cl)cc23)=Nc2ccccc21
InChIKey: RUTNUZIYAWTMEA-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: Inhibition of FLT3 by HTRF assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 296.71, ALogP 3.84, HBA 3, HBD 2, PSA 65.45, QED 0.72
Compound (SMILES): O=[N+]([O-])c1c(Cl)c(O)c(Cl)c([N+](=O)[O-])c1Nc1c([N+](=O)[O-])c(Cl)c(O)c(Cl)c1[N+](=O)[O-]
InChIKey: VAXGTUNIOSKHIY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 518.99, ALogP 5.09, HBA 11, HBD 3, PSA 225.05, QED 0.26
Compound (SMILES): O=C(NO)c1cc(O)c(O)c(O)c1
InChIKey: XZPJXKWQNHZMNT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 185.13, ALogP -0.08, HBA 5, HBD 5, PSA 110.02, QED 0.24
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(S(=O)(=O)[O-])co3)[nH]c2n(CCC)c1=O.[K+]
InChIKey: QVNDFDGBONTLAT-UHFFFAOYSA-M
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor using N6-[3H]cyclohexyladenosine in guinea pig forebrain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 382.4, ALogP 1.21, HBA 8, HBD 2, PSA 140.19, QED 0.61
Compound (SMILES): CCCn1c(=O)c2nc(-c3cnns3)[nH]c2n(CCC)c1=O
InChIKey: FDEGXLXVDKZPRI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity against Adenosine A1 receptor using N6-[3H]cyclohexyladenosine in guinea pig forebrain membranes
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 320.38, ALogP 1.22, HBA 8, HBD 1, PSA 98.46, QED 0.76
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3oncc3Cc3ccccc3)CC2)[C@@H](c2ccccc2)C1
InChIKey: HSHKKXRXLZJPEI-DCMFLLSESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 541.74, ALogP 6.19, HBA 5, HBD 1, PSA 69.81, QED 0.35
Compound (SMILES): N=C(N)c1ccc2c(c1)c(CCO)cn2CC(=O)N1CCC(Cc2ccccc2)CC1
InChIKey: IJFCVLCZTTXIDS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of Coagulation factor II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 418.54, ALogP 2.94, HBA 4, HBD 3, PSA 95.34, QED 0.41
Compound (SMILES): CCn1cnc2c(Nc3cccc(C(F)(F)F)c3)nc(N[C@@H]3CCCC[C@@H]3N)nc21
InChIKey: OMLBDSQGJYDWMS-LSDHHAIUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 419.46, ALogP 4.29, HBA 7, HBD 3, PSA 93.68, QED 0.57
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN(C)CCc1ccccc1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: VCHZFVIGXWMBDQ-XLTVJXRZSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 596.68, ALogP 3.91, HBA 7, HBD 3, PSA 137.81, QED 0.2
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN[C@H](Cc1ccccc1)C(N)=O)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: UWJGMRSBULPUDF-MDEZFMAYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 625.68, ALogP 2.42, HBA 8, HBD 5, PSA 189.69, QED 0.13
Compound (SMILES): CCc1cc(CCC2=NC3CCCCC3O2)c(O)nc1C
InChIKey: IAXQRZNSWJVLEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 288.39, ALogP 3.33, HBA 4, HBD 1, PSA 54.71, QED 0.92
Compound (SMILES): O=C1NC(=O)C(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: NNRYJLARUIVRRO-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 296.28, ALogP 1.93, HBA 4, HBD 2, PSA 84.5, QED 0.85
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OCC(=O)C=[N+]=[N-])c2C1
InChIKey: LKSAKYMJCQZYNX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus using [3H]-8-OH- DPAT as radioligand
Measurement: IC50 = 78.1 nM (pChEMBL 7.110000133514404)
Descriptors: MW 329.44, ALogP 2.91, HBA 3, HBD 0, PSA 65.94, QED 0.4
Compound (SMILES): C=CC(O)C#CC#CC(O)/C=C\C(O)CCCCCC
InChIKey: VAHRGQLBSHWDKX-YPKPFQOOSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: Inhibition of GST-tagged human VHR using pNpp as substrate after 30 mins
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 276.38, ALogP 1.79, HBA 3, HBD 3, PSA 60.69, QED 0.36
Compound (SMILES): COc1cccc(CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc2cccc(OC)c2)c1
InChIKey: ZOHUWMTXULYLTQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 676.08 nM (pChEMBL 6.170000076293945)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CCCCCCCCOc1ccc(CC2(C)C(=O)NC(=O)NC2=O)cc1
InChIKey: UXMLHHOBOIXMAT-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Stromelysin, matrix metalloprotease-3
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 360.45, ALogP 3.34, HBA 4, HBD 2, PSA 84.5, QED 0.49
Compound (SMILES): CCCCCCC1(c2ccc(-c3ccccc3)cc2)C(=O)NC(=S)NC1=O
InChIKey: RHCPIVUQTCESEP-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 380.51, ALogP 4.09, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)c(OC)c1)cn2C(=O)N(C)C
InChIKey: OBKCUBAHCAYDFP-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 525.57, ALogP 4.3, HBA 9, HBD 0, PSA 108.55, QED 0.24
Compound (SMILES): Nc1nc(O)c2nnn(CCCCP(=O)(O)O)c2n1
InChIKey: GHFCZOORWJYTAY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 288.2, ALogP -0.53, HBA 8, HBD 4, PSA 160.27, QED 0.42
Compound (SMILES): Nc1nc2c(cnn2COCCCCCP(=O)(O)O)c(=O)[nH]1
InChIKey: GQKAJGFILWNZTA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: In vitro inhibition of purine nucleoside phosphorylase isolated from human erythrocytes.
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 331.27, ALogP 0.02, HBA 7, HBD 4, PSA 156.35, QED 0.39
Compound (SMILES): CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: IFRLDTPFDARKBP-OKRUAUFTSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 604.81, ALogP 6.43, HBA 6, HBD 1, PSA 70.83, QED 0.27
Compound (SMILES): CCC(CCS)S(=O)(=O)c1ccc(OC)cc1
InChIKey: PKYBEORBMGUOOP-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 274.41, ALogP 2.57, HBA 4, HBD 1, PSA 43.37, QED 0.81
Compound (SMILES): COc1ccc(S(=O)(=O)C(CCS)c2ccccc2)cc1
InChIKey: YDQUJRRZUVGVRH-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of Matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 322.45, ALogP 3.53, HBA 4, HBD 1, PSA 43.37, QED 0.83
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)C)cn2)nc(-c2ccncc2)nc1OCC#CCOC(=O)Nc1cnccn1
InChIKey: SWIPVSPLUXWKTL-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 682.72, ALogP 5.08, HBA 13, HBD 2, PSA 189.53, QED 0.17
Compound (SMILES): CCCc1cc(CCc2nc3c(Cl)ccc(Cl)c3o2)c(O)nc1C
InChIKey: UUNRTTUYSMGSQR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.26, ALogP 5.28, HBA 4, HBD 1, PSA 59.15, QED 0.67
Compound (SMILES): NNC(CCC[C@H](NC(=O)CCC(=O)O)C(=O)O)C(=O)O
InChIKey: KUSQOAPTZWBAQM-PKPIPKONSA-N
Target: Dihydroxyacetone phosphate acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O15228
Assay: Compound was tested for 50% inhibition of N-Succinyl Diaminopimelic Acid Aminotransferase (DAP-AT) from Escherichia coli.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 305.29, ALogP -1.49, HBA 6, HBD 6, PSA 179.05, QED 0.2
Compound (SMILES): CCn1nc(Cc2ccc(C#N)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: JLBKIRLQWICEER-FFPQSLRISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 611.81, ALogP 6.43, HBA 6, HBD 1, PSA 85.39, QED 0.28
Compound (SMILES): C#CCOc1nc(-c2ccnc(-c3noc(O)n3)c2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: BYCLKBXHEZQIHD-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 628.67, ALogP 5.21, HBA 12, HBD 2, PSA 171.68, QED 0.19
Compound (SMILES): CCOC(=O)c1sc(N)nc1-c1ccccc1
InChIKey: OZMXFXOHCUEEPD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 248.31, ALogP 2.57, HBA 5, HBD 1, PSA 65.21, QED 0.85
Compound (SMILES): Cc1c2cc(O)c(=O)cc-2oc2cc(O)c(O)cc12
InChIKey: TZVNNUHRZXQCHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against 3'-processing of HIV-1 integrase in experiment 1
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 258.23, ALogP 2.32, HBA 5, HBD 3, PSA 90.9, QED 0.42
Compound (SMILES): CN1CC=C(c2cccc(O)c2)[C@@]2(C)CCC[C@@H]12
InChIKey: KGZIIPONKINNGM-HZPDHXFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound administered subcutaneously was evaluated for inhibition constant measured as the displacement of [3H]DAGO from rat brain
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 243.35, ALogP 3.28, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)CC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: LHOLBCUUIWNQOM-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 784 nM (pChEMBL 6.110000133514404)
Descriptors: MW 389.41, ALogP 4.27, HBA 4, HBD 2, PSA 92.7, QED 0.46
Compound (SMILES): COc1ccc(C(=O)O)cc1NC(=O)/C=C/c1ccc(-c2ccc(C)cc2)cc1
InChIKey: ZLXDWGRJZNAFIH-VGOFMYFVSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: In vitro binding affinity towards LTB4 receptor determined by measuring the displacement of [3H]LTB4 from isolated neutrophils
Measurement: IC50 = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 387.44, ALogP 5.02, HBA 3, HBD 2, PSA 75.63, QED 0.58
Compound (SMILES): CCn1cnc2c(Nc3cccc(C#N)c3)nc(N[C@H]3CC[C@H](O)CC3)nc21
InChIKey: YREVWYJUWQLUFX-KOMQPUFPSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 377.45, ALogP 3.18, HBA 8, HBD 3, PSA 111.68, QED 0.63
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1Cl)Cc1ccccc1Cl
InChIKey: CFHDUYWCOGVCCF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 703.88, ALogP 9.72, HBA 4, HBD 0, PSA 47.1, QED 0.09
Compound (SMILES): CCN(CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(CC)Cc1ccccc1C(F)(F)F)Cc1ccccc1C(F)(F)F
InChIKey: SUIVMEYWDVGNPD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 770.99, ALogP 10.45, HBA 4, HBD 0, PSA 47.1, QED 0.07
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CNCCO)cc3)c3ncnc(N)c23)c1
InChIKey: QGPSFIYTQAONCS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 389.46, ALogP 2.76, HBA 7, HBD 3, PSA 98.22, QED 0.42
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccc(CNCCO)cc1
InChIKey: WGNQPAWFLWLKBL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): CCn1nc(Cc2ccc(-c3ccccc3)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: SXKNFGNGCSTXQU-HBBZNRFGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 662.89, ALogP 8.23, HBA 5, HBD 1, PSA 61.6, QED 0.18
Compound (SMILES): C#CCOc1nc(-c2cnccn2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: WLIQAZXJDQKSEC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 545.62, ALogP 4.84, HBA 9, HBD 1, PSA 125.42, QED 0.29
Compound (SMILES): CCCC(C)NC(=O)[C@@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: JGLCNUHMSLNTLJ-NWLOPNIYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity was measured against 5-hydroxytryptamine 2A receptor by displacement of [3H]- ketanserin by lysergic acid amides
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 337.47, ALogP 3.34, HBA 2, HBD 2, PSA 48.13, QED 0.9
Compound (SMILES): CCc1cc(CCc2nc3cccc(F)c3o2)c(S)nc1C
InChIKey: QZOGWNOXUZLRLL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 316.4, ALogP 4.31, HBA 4, HBD 1, PSA 38.92, QED 0.73
Compound (SMILES): O=c1[nH]cnc2c1c(-c1ccccc1)cn2-c1ccccc1
InChIKey: YTLWLZPZXNOVGS-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Gallus gallus
UniProt: P00523
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 287.32, ALogP 3.38, HBA 3, HBD 1, PSA 50.68, QED 0.61
Compound (SMILES): CCn1nc(Cc2ccc3ccccc3c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: CHOHDRRBJZPQIH-URSHZUDISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 610.82, ALogP 7.18, HBA 5, HBD 1, PSA 61.6, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc5ccccc5c4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: DKYYISTXVPXPTC-JKULCMLZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 610.82, ALogP 7.18, HBA 5, HBD 1, PSA 61.6, QED 0.19
Compound (SMILES): Cc1nc2cnccc2n1CCCN(C)CC(=O)c1cn(C(=O)N(C)C)c2cc(-c3ccc(F)cc3)ccc12
InChIKey: DXPVOWOBYAJNOR-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 526.62, ALogP 5.24, HBA 7, HBD 0, PSA 76.26, QED 0.26
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1[C@H](O)C[C@](O)(C(=O)O)C[C@H]1OC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: UFCLZKMFXSILNL-RVXRWRFUSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Sprague-Dawley rat lens aldose reductase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 516.46, ALogP 1.03, HBA 11, HBD 7, PSA 211.28, QED 0.16
Compound (SMILES): Cn1cnc2cc3ncnc(Nc4cccc(Br)c4)c3cc21
InChIKey: LQIKOEJHMCCOSP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 carcinoma cells
Measurement: IC50 = 0.01 nM (pChEMBL 11)
Descriptors: MW 354.21, ALogP 4.02, HBA 5, HBD 1, PSA 55.63, QED 0.59
Compound (SMILES): Brc1cccc(Nc2ncnc3cc4ncsc4cc23)c1
InChIKey: IRGSEHJOWJXKPV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase activity of Epidermal growth factor receptor from human A431 carcinoma cells
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 357.24, ALogP 4.75, HBA 5, HBD 1, PSA 50.7, QED 0.56
Compound (SMILES): CCCCCCCCCCNC1C=C(CO)C(O)C(O)C1O
InChIKey: UFJZWRZEDMODHM-UHFFFAOYSA-N
Target: Lysosomal acid glucosylceramidase (SINGLE PROTEIN), Mus musculus
UniProt: P17439
Assay: Compound was tested for inhibitory activity against beta-glucocerebrosidase.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 315.45, ALogP 1.1, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): O=C(O)[C@@H](C1CCCCC1)N1C[C@H](CN2CCC(c3cc(Cc4ccccc4)n[nH]3)CC2)[C@@H](c2ccccc2)C1
InChIKey: QAIJWPOWXKGVJQ-KCTCJIHVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 540.75, ALogP 5.93, HBA 4, HBD 2, PSA 72.46, QED 0.35
Compound (SMILES): CCn1ncc(C2(c3ccccc3)CC2)c1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2ccccc2)CC1
InChIKey: MWMCKYWBZAGQLG-JNYUFQCESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory activity against human CC chemokine receptor 5
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 594.84, ALogP 6.91, HBA 5, HBD 1, PSA 61.6, QED 0.28
Compound (SMILES): Cc1cccc(SCC(O)CC[C@@H]2[C@@H](CCCCCCC(=O)O)[C@@H](O)C[C@H]2O)c1
InChIKey: JQFLCIIQNZIBOE-ONFJWMFVSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: Affinity for human Prostanoid FP receptor expressed in COS-7 cells
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 424.6, ALogP 4.01, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): CCOP(=O)(CCc1ccccc1)N1Cc2ccccc2CC1C(=O)NO
InChIKey: DWFUVVZGNJNHKO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 20.8 nM (pChEMBL 7.679999828338623)
Descriptors: MW 388.4, ALogP 3.39, HBA 4, HBD 2, PSA 78.87, QED 0.43
Compound (SMILES): CN(Cc1ccc(Cc2c[nH]cn2)cc1)C(=O)N(C)c1cc(Cl)cc(Cl)c1
InChIKey: SYKJIEPSHZCRRQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Compound was evaluated for its binding affinity against Histamine H3 receptor of guinea pig brain membrane
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 403.31, ALogP 5, HBA 2, HBD 1, PSA 52.23, QED 0.65
Compound (SMILES): O=C(O)c1cnc2c([N+](=O)[O-])cccc2c1O
InChIKey: BMIZBCVEHSUUNO-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site
Measurement: IC50 = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 234.17, ALogP 1.55, HBA 5, HBD 2, PSA 113.56, QED 0.6
Compound (SMILES): CC(=O)OCC1(CO)C/C(=C\CC(C(C)C)C(C)C)C(=O)O1
InChIKey: OAGXWRWIVPHMIF-MKMNVTDBSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 312.41, ALogP 2.47, HBA 5, HBD 1, PSA 72.83, QED 0.58
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(=O)NO)c1ccccc1
InChIKey: MKXCYCNTSAOKDX-LRDDRELGSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 371.39, ALogP 0.8, HBA 5, HBD 5, PSA 127.76, QED 0.29
Compound (SMILES): CC(=O)OCC1(CO)C/C(=C/C=C(C(C)C)C(C)C)C(=O)O1
InChIKey: OFYCUSOHEDNJOT-NSIKDUERSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Binding Affinity against protein kinase C alpha
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 310.39, ALogP 2.39, HBA 5, HBD 1, PSA 72.83, QED 0.6
Compound (SMILES): Cc1nc(O)c(CCc2nc3ccccc3o2)cc1C(C)C
InChIKey: FOHQBRBSZDTCTF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 296.37, ALogP 4.15, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): CCCCNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: KLZAXYQZEJDROW-UXMRNZNESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 534.61, ALogP 3.12, HBA 7, HBD 4, PSA 146.6, QED 0.23
Compound (SMILES): Cc1nc2cnccc2n1Cc1ccc(C(=O)c2c[nH]c3c(-c4ccc(F)cc4)cccc23)cc1
InChIKey: ZGWFFDRVSAPEOY-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 460.51, ALogP 6.31, HBA 4, HBD 1, PSA 63.57, QED 0.31
Compound (SMILES): Cc1cc(N)cc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C(=O)N(Cc1ccccc1)NC(=O)c1cccc(O)c1C
InChIKey: CCMWJBLUUBHGCP-NYDCQLBNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 610.71, ALogP 3.74, HBA 7, HBD 5, PSA 154.22, QED 0.13
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(N2CCOCC2)nc1OCC#CCO
InChIKey: NXZDWYHCLMUTOJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 582.68, ALogP 3.59, HBA 10, HBD 2, PSA 132.34, QED 0.36
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1C
InChIKey: OXBZNPLKDFFHHC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 64.1 nM (pChEMBL 7.190000057220459)
Descriptors: MW 624.61, ALogP 6.01, HBA 5, HBD 1, PSA 85.1, QED 0.32
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: ZKGRNGWUBQYAGP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against Neurokinin 1(NK1) receptor from human IM-9 cells using [I]-Bolton Hunter labeled SP
Measurement: IC50 = 69.9 nM (pChEMBL 7.159999847412109)
Descriptors: MW 610.58, ALogP 5.7, HBA 5, HBD 1, PSA 85.1, QED 0.34
Compound (SMILES): O=C(NC(Cc1ccccc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)OCc1ccccc1
InChIKey: RWLJBZOPAXVRRT-LBAQZLPGSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 452.51, ALogP 2.95, HBA 5, HBD 2, PSA 113.01, QED 0.57
Compound (SMILES): O=C(NC(Cc1cccnc1)C(=O)CCC(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: YVVYFFSYCZRLAV-GGYWPGCISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Concentration required to inhibit the activity of Angiotensin I converting enzyme by 50%
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 423.47, ALogP 1.85, HBA 5, HBD 2, PSA 116.67, QED 0.64
Compound (SMILES): COc1ccc(CN(C)CCCCCC(=O)N(C)CCCCCCCCN(C)C(=O)CCCCCN(C)Cc2ccc(OC)cc2)cc1
InChIKey: LHOGDRUXAOULLD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory concentration against acetylcholinesterase from human erythrocytes
Measurement: IC50 = 5754.4 nM (pChEMBL 5.239999771118164)
Descriptors: MW 666.99, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.09
Compound (SMILES): CN1C(=O)NC(=O)C(C)(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: DKXJVAHFRHPDKE-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gelatinase A, matrix metalloprotease-2
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 324.34, ALogP 2.44, HBA 4, HBD 1, PSA 75.71, QED 0.88
Compound (SMILES): CCCN(CCC)C1CCc2cccc(OC(=O)C=[N+]=[N-])c2C1
InChIKey: BCDHSOYUIUINNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus using [3H]-8-OH- DPAT as radioligand
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 315.42, ALogP 2.87, HBA 3, HBD 0, PSA 65.94, QED 0.26
Compound (SMILES): CCCCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)[C@H](C)CC)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: DKLYXIOKIUWOPO-OQJGNAAVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 632.86, ALogP 7.21, HBA 6, HBD 1, PSA 70.83, QED 0.18
Compound (SMILES): CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C5CCCCC5)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: BLLRESRTLSJGCS-FCWLVIOWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 630.85, ALogP 6.96, HBA 6, HBD 1, PSA 70.83, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](C)C(=O)OCc1ccccc1
InChIKey: BNNQPRMGIFQQHF-ZODAUBMMSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Gallus gallus
UniProt: P11799
Assay: Inhibition of native form of chicken MLCK (myosin light chain kinase)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 676.77, ALogP -0.06, HBA 9, HBD 7, PSA 232.04, QED 0.09
Compound (SMILES): CCOc1ccc(Cc2cc(C3CCN(C[C@H]4CN([C@@H](C(=O)O)C(C)C)C[C@@H]4c4cccc(F)c4)CC3)n(CC)n2)cc1
InChIKey: SBOQQQJCTLABKQ-NWLDEYSWSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 590.78, ALogP 6.04, HBA 6, HBD 1, PSA 70.83, QED 0.28
Compound (SMILES): CCOC(=O)C1CCN(CC(=O)C(CC(=O)O)NC(=O)C(CC)n2cccc(NC(=O)c3ccc4ccccc4c3)c2=O)CC1
InChIKey: NYMDUNGZNSTSRO-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 618.69, ALogP 3.01, HBA 9, HBD 3, PSA 164.11, QED 0.24
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)CN1CCC(C(N)=O)CC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: XVRVLZVMHDLDBD-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 11.6 nM (pChEMBL 7.940000057220459)
Descriptors: MW 589.65, ALogP 1.93, HBA 8, HBD 4, PSA 180.9, QED 0.25
Compound (SMILES): CCC(C(=O)NC(CC(=O)O)C(=O)CN1CCN(C)CC1)n1cccc(NC(=O)c2ccc3ccccc3c2)c1=O
InChIKey: TZKRRTOCBYVBAB-UHFFFAOYSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibition of human recombinant IL-1 beta converting enzyme
Measurement: Ki = 62.5 nM (pChEMBL 7.199999809265137)
Descriptors: MW 561.64, ALogP 1.98, HBA 8, HBD 3, PSA 141.05, QED 0.32
Compound (SMILES): CCn1cnc2c(Nc3cccc(Cl)c3)nc(N[C@H]3CC[C@@H](N)CC3)nc21
InChIKey: IKKPOUJRFXLTCL-OKILXGFUSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 385.9, ALogP 3.93, HBA 7, HBD 3, PSA 93.68, QED 0.62
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCC(NN)C(=O)O)C(=O)O
InChIKey: WFLUBSNMJBDVLO-LWEDLAQUSA-N
Target: Dihydroxyacetone phosphate acyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O15228
Assay: Compound was tested for 50% inhibition of N-Succinyl Diaminopimelic Acid Aminotransferase (DAP-AT) from Escherichia coli
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 394.43, ALogP -0.61, HBA 6, HBD 6, PSA 170.85, QED 0.2
Compound (SMILES): C#CCOc1nc(-c2ccnc(CO)c2)nc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1Oc1ccccc1OC
InChIKey: IKSWGOKQGJQKIW-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 574.66, ALogP 4.94, HBA 9, HBD 2, PSA 132.76, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(O)c(O)c1)O[C@H]1C[C@@](O)(C(=O)O)C[C@H](O)[C@@H]1O
InChIKey: CWVRJTMFETXNAD-KJOPMHRFSA-N
Target: Programmed cell death 1 ligand 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZQ7
Assay: Antagonist activity against PDL1 (unknown origin)
Measurement: IC50 = 36560 nM (pChEMBL 4.440000057220459)
Descriptors: MW 354.31, ALogP -0.65, HBA 8, HBD 6, PSA 164.75, QED 0.23
Compound (SMILES): O=C(NC(Cc1ccc(O)c(O)c1)C(=O)OCc1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIKey: VUQNIQRUKLDVBB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration of compound against strand transfer of HIV-1 integrase in experiment 1
Measurement: IC50 = 55400 nM (pChEMBL 4.260000228881836)
Descriptors: MW 436.42, ALogP 3.09, HBA 7, HBD 3, PSA 139, QED 0.21
Compound (SMILES): CC(C)N(C(=O)[C@H]1CCC2C3CC=C4C=C(C(=O)O)CC[C@@H]4C3CC[C@@]21C)C(C)C
InChIKey: MPQGKRPBJJRBJF-LRAWIOBMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of Steroid 5-alpha-reductase in human prostatic tissue.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.6, ALogP 5.44, HBA 2, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): C=CCC1(Cc2c[nH]c3ccccc23)OC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: NUMJKLJZURQQJJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 496.41, ALogP 6.24, HBA 3, HBD 1, PSA 62.4, QED 0.32
Compound (SMILES): CC1(Cc2c[nH]c3ccccc23)OC(=O)N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)C1=O
InChIKey: JFBCXOANABQRMF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [125 I]Trp8-substance P displacement.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 470.37, ALogP 5.69, HBA 3, HBD 1, PSA 62.4, QED 0.5
Compound (SMILES): CO[C@@H]1[C@H](OC(N)=O)CC[C@]2(CO2)[C@H]1/C(C)=C/CC=C(C)C
InChIKey: XFPQGEYNZREUNE-NFIWKHBSSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 309.41, ALogP 2.95, HBA 4, HBD 1, PSA 74.08, QED 0.63
Compound (SMILES): CO[C@@H]1[C@H](OC(C)=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: WJWIELMYRJKFLK-WJQMWINMSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 324.42, ALogP 2.63, HBA 5, HBD 0, PSA 60.59, QED 0.44
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OCCCCl
InChIKey: ROAWFYCFJHYCMG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibitory activity against Dihydrofolate reductase of Escherichia coli
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.82, ALogP 2.26, HBA 7, HBD 2, PSA 105.51, QED 0.55
Compound (SMILES): CCOP(=O)(c1ccc(OC)cc1)N1Cc2nccnc2CC1C(=O)NO
InChIKey: JFMSSTVXWKCAJH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1 (MMP-1)(recombinant human collagenase-1).
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 392.35, ALogP 1.27, HBA 7, HBD 2, PSA 113.88, QED 0.43
Compound (SMILES): Nc1ncnc2c1c(-c1ccccc1)cn2-c1ccccc1CNCCO
InChIKey: PISPWRJZOUBGAI-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 359.43, ALogP 2.75, HBA 6, HBD 3, PSA 88.99, QED 0.46
Compound (SMILES): CC(C)C[C@H](NC(=O)Cc1ccc(NC(=O)OCc2ccccc2)cc1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C
InChIKey: IPARCMMQODDIFE-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 612.68, ALogP 2.69, HBA 7, HBD 6, PSA 200.23, QED 0.16
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)O)C(C)C)cc1
InChIKey: BRXOSTDCWWZMCS-DPZBCOQUSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of integrin alpha4-beta1 binding to VCAM-Ig
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 611.7, ALogP 2.9, HBA 6, HBD 7, PSA 203.03, QED 0.16
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](C(C)C)[C@@H](O)[C@H](O)C(CC1CCCCC1)NC(=O)c1ncccc1OCCOCCOCCOC)C(=O)NCc1nc2ccccc2[nH]1
InChIKey: NFNHFZLEWRRRFS-KDCZEXDESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 797.01, ALogP 3.93, HBA 11, HBD 6, PSA 206.25, QED 0.07
Compound (SMILES): COCCOCCOCCOc1cccnc1C(=O)NC(CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](C(=O)N[C@H]1c2ccccc2CC1O)C(C)C
InChIKey: OVNAAUZSLUGGDD-VYRMIFMESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 685.86, ALogP 2.98, HBA 10, HBD 5, PSA 168.7, QED 0.13
Compound (SMILES): COCCOCCOCCOc1ccccc1C(=O)NC(CC1CCCCC1)[C@@H](O)[C@H](O)[C@H](C(=O)N[C@H]1c2ccccc2CC1O)C(C)C
InChIKey: JWOUDJDPFBZTKY-JCNGBVNSSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease in vitro.
Measurement: Ki > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 684.87, ALogP 3.58, HBA 9, HBD 5, PSA 155.81, QED 0.13
Compound (SMILES): CN(C)C(=O)[C@H](Cc1ccc(COc2ccccc2)cc1)NC(=O)C(=O)NO
InChIKey: WFYLXIFCLIAISI-KRWDZBQOSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against human gelatinase B (matrix metalloprotease-9)
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 385.42, ALogP 0.89, HBA 5, HBD 3, PSA 107.97, QED 0.37
Compound (SMILES): CO[C@@H]1[C@H](OC(=O)NC(=O)Cl)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: YFDNFRSSBQGBOB-YKWLKKDSSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 387.86, ALogP 3.15, HBA 6, HBD 1, PSA 89.69, QED 0.34
Compound (SMILES): CO[C@@H]1[C@H](OC(N)=O)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIKey: DBJJYYOGHACTNG-HGDXVPPDSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibitory activity against Methionine aminopeptidase 2
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 325.41, ALogP 2.16, HBA 5, HBD 1, PSA 86.61, QED 0.62
Compound (SMILES): CCCc1cc(CCc2nc3ccccc3o2)c(O)nc1C
InChIKey: ZCUWVQRLBUSERV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 296.37, ALogP 3.97, HBA 4, HBD 1, PSA 59.15, QED 0.77
Compound (SMILES): Cc1cc(CCc2nc3ccccc3o2)c(O)nc1C
InChIKey: VAZJLRKZTHLQMK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for inhibition against HIV-1 RT (used (poly)rC-(oligo)dG as the template)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 268.32, ALogP 3.33, HBA 4, HBD 1, PSA 59.15, QED 0.79
Compound (SMILES): COC(=O)c1cccc2c1c(C(=O)c1ccc(Cn3c(C)nc4cnccc43)s1)cn2C(=O)N(C)C
InChIKey: KKGKLAAGIXYTTG-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Binding potency against Platelet activating factor (PAF) receptor using [3H]C18-PAF as radioligand on rabbit platelet membranes
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 501.57, ALogP 4.35, HBA 9, HBD 0, PSA 99.32, QED 0.26
Compound (SMILES): COP(=O)(OC)c1cccc2c3cc(-c4ccccc4)n(CC(=O)NC(C(=O)C(F)(F)F)C(C)C)c(O)c-3nc12
InChIKey: TZCWVYSZHJUCIX-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase (HLE) mediated hydrolysis of the synthetic substrate MeO-Suc-Ala-Ala-Pro-Val-pNA
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 577.5, ALogP 4.9, HBA 8, HBD 2, PSA 119.75, QED 0.27
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)ncnc1OCC#CCO
InChIKey: XGEPLEYWMXVDFS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: In vitro inhibitory concentration required against [125I]ET1 binding to membranes of CHO cells expressing human ETA receptor
Measurement: IC50 = 561 nM (pChEMBL 6.25)
Descriptors: MW 497.57, ALogP 3.75, HBA 8, HBD 2, PSA 119.87, QED 0.45
Compound (SMILES): CCn1nc(Cc2ccc(OCC(F)(F)F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: NDWYKTGTDRMPDY-QOCRQHEPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 658.78, ALogP 6.97, HBA 6, HBD 1, PSA 70.83, QED 0.22
Compound (SMILES): CC[C@@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: BYGHXMKCHHHFAS-RKCOTYCJSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 658.78, ALogP 6.97, HBA 6, HBD 1, PSA 70.83, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](C(=O)O)N1C[C@H](CN2CCC(c3cc(Cc4ccc(OCC(F)(F)F)cc4)nn3CC)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: BYGHXMKCHHHFAS-FZKFUBHISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 658.78, ALogP 6.97, HBA 6, HBD 1, PSA 70.83, QED 0.2
Compound (SMILES): CCn1nc(Cc2cccc(F)c2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C(C)C)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: MZQIEEBUCHJUJU-NNYJQHGCSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 564.72, ALogP 5.78, HBA 5, HBD 1, PSA 61.6, QED 0.34
Compound (SMILES): CCn1nc(Cc2ccc(F)cc2)cc1C1CCN(C[C@H]2CN([C@@H](C(=O)O)C3CCCCC3)C[C@@H]2c2cccc(F)c2)CC1
InChIKey: SUWLMLOCAPXBKA-HMQVCXRFSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration for displacement of [125I]-MIP-1 alpha from recombinant human CC chemokine receptor 5 (CCR5) expressed in CHO cell
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 604.79, ALogP 6.7, HBA 5, HBD 1, PSA 61.6, QED 0.28