lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: WBCOTWBOIIGCOG-CQYWEEBDSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 921.07, ALogP -0.69, HBA 9, HBD 10, PSA 318.19, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: HDOWJUBHHNKQNH-JOPBNEDPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 967.53, ALogP 0.03, HBA 10, HBD 9, PSA 315.29, QED 0.03
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)P(=O)(O)O
InChIKey: KUVXVNIOOYCQJJ-KKUQBAQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 608.63, ALogP 2.81, HBA 6, HBD 5, PSA 165.14, QED 0.15
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: HDOWJUBHHNKQNH-KJZOHYGWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 967.53, ALogP 0.03, HBA 10, HBD 9, PSA 315.29, QED 0.03
Compound (SMILES): CC(C)CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: XHKUEMXEURBMAG-MAUKXSAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 275.44, ALogP 4.04, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: KPNKLKDKPYDUPB-WGVKQSMHSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 953.54, ALogP 1.49, HBA 10, HBD 8, PSA 276.91, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PTZCFOXVZZQWSC-LLLJGPOISA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 981.56, ALogP 0.41, HBA 10, HBD 9, PSA 315.29, QED 0.03
Compound (SMILES): C[C@H](NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](N)Cc1ccc2ccccc2c1)C(N)=O
InChIKey: LIJSFARWLMFZMG-VPJOEIOUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 890.06, ALogP -0.2, HBA 9, HBD 9, PSA 299.32, QED 0.03
Compound (SMILES): C[C@H]1CN(CCCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: PXERKRHOUYBZAC-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 343.54, ALogP 5.08, HBA 3, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C[C@H]1CN(CCCc2ccsc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: DTCRXMSIIFTNHL-OXJNMPFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 329.51, ALogP 4.69, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1ccccc1CNC1C2CC3CCCC2CN3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: VSCHJGSJZVISLD-HMPIOLDBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 452.64, ALogP 5.86, HBA 3, HBD 1, PSA 24.5, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCC(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: IOKPIXJKIIPQTF-ACTMTZOPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 932.1, ALogP -0.02, HBA 9, HBD 9, PSA 302.4, QED 0.03
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2cccc3c(Br)ccc(c23)C1=O)P(=O)(O)O
InChIKey: IZWHGGHHNBIAIH-KKUQBAQOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 687.53, ALogP 3.57, HBA 6, HBD 5, PSA 165.14, QED 0.13
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(CCCN1C(=O)c2cccc3cccc(c23)C1=O)P(=O)(O)O
InChIKey: VAKSYJYARAOAEQ-TXIPYEPDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 622.66, ALogP 3.2, HBA 6, HBD 5, PSA 165.14, QED 0.14
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@H](CCN1C(=O)c2cccc3cccc(c23)C1=O)P(=O)(O)O
InChIKey: KUVXVNIOOYCQJJ-GSDHBNRESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 608.63, ALogP 2.81, HBA 6, HBD 5, PSA 165.14, QED 0.15
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)NC(CCN1C(=O)c2ccccc2C1=O)P(=O)(O)O
InChIKey: UUWBLGDAFQCIKB-OJSMNCEXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 558.57, ALogP 1.65, HBA 6, HBD 5, PSA 165.14, QED 0.18
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)CCc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: FOOUZJWDIKVAPI-GTKRZRNESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 893.03, ALogP 2.9, HBA 8, HBD 10, PSA 297.07, QED 0.02
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCNC(=O)CCCC[C@H]1SC[C@H]2NC(=O)N[C@H]21)C(=O)O
InChIKey: ZLYFXOCLELVKLK-ABNAWJCUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 1265.48
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](Cc1ccc(C(=O)c2ccccc2)cc1)C(=O)N[C@@H](CCCNC(=O)CCCCC1SC[C@H]2NC(=O)N[C@@H]12)C(=O)O
InChIKey: FRNKNFWMZDWGOK-WNXITMFNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 1222.45
Compound (SMILES): CC1CN(CCCc2ccccc2)C2CC(NC(=O)C3(c4ccccc4)CCCC3)CC1(c1cccc(O)c1)C2
InChIKey: NZPBORMKRQQWNV-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: [3H]-Cl-DPDPE competition binding assay using human cloned opioid receptor delta 1
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 536.76, ALogP 6.76, HBA 3, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): Nc1ccc(CC(=O)Nc2nc3ccc(Cl)cc3c3nc(-c4ccco4)nn23)cc1I
InChIKey: ZLDYTMRLGRSYDZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 544.74, ALogP 4.56, HBA 7, HBD 2, PSA 111.34, QED 0.25
Compound (SMILES): C[C@H]1CN(CCC(=O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SLBGDXBGWFEPSJ-HTAPYJJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.34 nM (pChEMBL 9.470000267028809)
Descriptors: MW 343.51, ALogP 4.53, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C(Cc1ccccc1I)Nc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: VTAAMYSGOSWUCZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity was determined in radioligand binding assay at rat brain adenosine A1 receptor vs [3H]R-PIA
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 529.73, ALogP 4.98, HBA 6, HBD 1, PSA 85.32, QED 0.33
Compound (SMILES): c1ccc(CNC2C3CC4CCC(C3)N4[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: AIGRKPPMDORFBF-OZPDYWEWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 408.59, ALogP 5.6, HBA 2, HBD 1, PSA 15.27, QED 0.57
Compound (SMILES): C[C@H]1CN(CCCc2ccco2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: MDNFUQZTHRJSGF-OXJNMPFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 313.44, ALogP 4.22, HBA 3, HBD 1, PSA 36.61, QED 0.9
Compound (SMILES): COc1ccccc1CNC1C2C3CCC2CN(C3)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: LJKYQYVSIFOVJJ-QCWLJUHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 438.62, ALogP 5.33, HBA 3, HBD 1, PSA 24.5, QED 0.54
Compound (SMILES): FC(F)(F)c1ccccc1CNC1C2C3CCCC2CN(C3)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: GXTSWQHJNXPRMX-QCWLJUHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 490.61, ALogP 6.73, HBA 2, HBD 1, PSA 15.27, QED 0.41
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@H](CCCCN)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: VMEOEPBKWXIVRE-KJZOHYGWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 882.46, ALogP 1.99, HBA 9, HBD 7, PSA 247.81, QED 0.06
Compound (SMILES): CC(C)c1ccc2nc(N)sc2c1
InChIKey: JKQDAIVDZXQKCT-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 192.29, ALogP 3, HBA 3, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): C[C@H]1CN(CCc2cccc3ccccc23)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KPIXEAVPOJWMOY-UQBPGWFLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 359.51, ALogP 5.39, HBA 2, HBD 1, PSA 23.47, QED 0.68
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NC(=O)C(N)Cc1ccccc1
InChIKey: UVCASNZSFQOEDM-HMNGMMTBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 672.87, ALogP 4.48, HBA 7, HBD 5, PSA 159.85, QED 0.15
Compound (SMILES): Clc1ccccc1CNC1C2CC3CCC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: KKCRDTKEJOJYRG-YQOMSNACSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 443.03, ALogP 6.26, HBA 2, HBD 1, PSA 15.27, QED 0.48
Compound (SMILES): c1ccc(CNC2C3CC4CCCC(C3)N4[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: KQKNMRPRNMBGPX-QDRCGZQASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 422.62, ALogP 5.99, HBA 2, HBD 1, PSA 15.27, QED 0.52
Compound (SMILES): Clc1ccccc1CNC1C2C3CCCC2CN(C3)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: KUZSVFNKNBWCDR-QCWLJUHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 457.06, ALogP 6.36, HBA 2, HBD 1, PSA 15.27, QED 0.46
Compound (SMILES): CCCC(CCc1nnn[nH]1)Cc1ccc(OCc2ccc3ccccc3n2)cc1
InChIKey: NVJMQGGDOQCOSL-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: In vitro binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung membrane
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 401.51, ALogP 4.92, HBA 5, HBD 1, PSA 76.58, QED 0.41
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](NC(=O)C3(c4ccccc4)CCCC3)CC1(c1cccc(O)c1)C2
InChIKey: NZPBORMKRQQWNV-UOTZXRTJSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: [3H]-Cl-DPDPE competition binding assay using human cloned opioid receptor delta 1
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 536.76, ALogP 6.76, HBA 3, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): C[C@H]1CN(CCCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: BBSCFEZZINPKFM-HTAPYJJXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 357.93, ALogP 5.28, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccccc1CCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: WFPPMRLHRNARMQ-FDDCHVKYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 353.51, ALogP 4.63, HBA 3, HBD 1, PSA 32.7, QED 0.82
Compound (SMILES): C[C@H]1CN(CCc2ccncc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YLLIUYYFNJRSBX-OXJNMPFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 310.44, ALogP 3.63, HBA 3, HBD 1, PSA 36.36, QED 0.94
Compound (SMILES): c1ccc(CNC2C3C4CCCC3CN(C4)[C@H]2C(c2ccccc2)c2ccccc2)cc1
InChIKey: FYFPUCQHJNRILA-QDRCGZQASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 422.62, ALogP 5.71, HBA 2, HBD 1, PSA 15.27, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)Nc1ccccc1C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: YXAMMFDGWVLULJ-NKKBLJJCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1029.6
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: UOYCHMULIAESBH-NTNXMMMQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 1023.64
Compound (SMILES): FC(F)(F)c1ccccc1CNC1C2CC3CCC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: FCTGGFGGCAFKLE-YQOMSNACSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 476.59, ALogP 6.62, HBA 2, HBD 1, PSA 15.27, QED 0.43
Compound (SMILES): C[C@H]1CN(CCc2cccc(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: OUQSVIMEPHKVHK-HRAATJIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 343.9, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1cccnc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)Cc1cccnc1)C(C)C
InChIKey: HDPBUZUVCUKNLG-UUPVYZINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 721.9, ALogP 3.17, HBA 8, HBD 5, PSA 165.65, QED 0.09
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)C
InChIKey: RCEFKYSGICGOMV-MMJREUGYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 719.93, ALogP 4.38, HBA 6, HBD 5, PSA 139.87, QED 0.09
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(C)=O)C(C)C)C(C)C
InChIKey: KWXHXYNKXOWTJK-XFTNXAEASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 567.73, ALogP 1.93, HBA 6, HBD 5, PSA 139.87, QED 0.21
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: DPEQJNOOPPCYCU-RLNRCMDFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 910.48, ALogP 0.91, HBA 9, HBD 8, PSA 286.19, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)NCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: ORGVFFYHHJDSMN-VJCZJBAQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 811.34, ALogP 1.49, HBA 8, HBD 6, PSA 221.79, QED 0.09
Compound (SMILES): COc1ccccc1CNC1C2C3CCCC2CN(C3)[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: VHGKPNMPOKTFMD-UYZGYWSASA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 452.64, ALogP 5.72, HBA 3, HBD 1, PSA 24.5, QED 0.5
Compound (SMILES): COc1ccccc1CNC1C2CC3CCOC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: AIFZYHUGOXNZLJ-QCWLJUHMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 454.61, ALogP 5.19, HBA 4, HBD 1, PSA 33.73, QED 0.53
Compound (SMILES): COc1ccccc1CNC1C2CC3CCCC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: SQHKCBLNRNKPNQ-HMPIOLDBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 452.64, ALogP 6, HBA 3, HBD 1, PSA 24.5, QED 0.48
Compound (SMILES): CC(C)(C)C(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](CO)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: HCDQVZMOUXLXOW-BRTMUVOUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity for HIV-1 protease
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 809.02, ALogP 6.09, HBA 8, HBD 6, PSA 175.32, QED 0.07
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2ccc3nccc(N4CCNCC4)c3c2)c(C)cc1Cl
InChIKey: BIQZWHBNCLKOFX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 430.96, ALogP 3.72, HBA 5, HBD 2, PSA 74.33, QED 0.66
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC1CCCCC1)C(N)=O
InChIKey: ZSBOUDKJCSIODJ-VVZGZWEYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 565.76, ALogP 4.67, HBA 5, HBD 4, PSA 130.75, QED 0.28
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCCN(C)C
InChIKey: IECLGPWENGJZKD-RYTSNQFKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 596.81, ALogP 3.94, HBA 6, HBD 4, PSA 120, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: MFIUTIXISDHJOQ-HYBMFNJPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 1007.59
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1)/C(C#N)=C(\N)Sc1ccccc1
InChIKey: BDLRGKKVJJEYLC-YTEMWHBBSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 350.47, ALogP 3.96, HBA 6, HBD 2, PSA 99.62, QED 0.48
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1Cl)/C(C#N)=C(\N)Sc1ccccc1Cl
InChIKey: VOOVZERLLAVXQB-JYFOCSDGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 419.36, ALogP 5.27, HBA 6, HBD 2, PSA 99.62, QED 0.39
Compound (SMILES): Nc1nc2ccc(F)cc2s1
InChIKey: CJLUXPZQUXVJNF-UHFFFAOYSA-N
Target: FAD-linked sulfhydryl oxidase ALR (SINGLE PROTEIN), Homo sapiens
UniProt: P55789
Assay: PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787]
Measurement: AC50 = 2024 nM (pChEMBL 5.690000057220459)
Descriptors: MW 168.2, ALogP 2.02, HBA 3, HBD 1, PSA 38.91, QED 0.65
Compound (SMILES): C[C@H]1CN(CCc2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YKTDTTMIGUBDKC-HRAATJIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 343.9, ALogP 4.89, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): C[C@H]1CN(Cc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QERVNGWALYIVQG-OXJNMPFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 295.43, ALogP 4.19, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@@H](NC(=O)C3(c4ccccc4)CCCC3)CC1(c1cccc(O)c1)C2
InChIKey: NZPBORMKRQQWNV-HQRXRWGBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: [3H]-Cl-DPDPE competition binding assay using human cloned opioid receptor delta 1
Measurement: Ki = 0.96 nM (pChEMBL 9.020000457763672)
Descriptors: MW 536.76, ALogP 6.76, HBA 3, HBD 2, PSA 52.57, QED 0.33
Compound (SMILES): N=C(N)c1ccc2c(C(=O)NCCCCCCC(=O)O)c[nH]c2c1
InChIKey: VRUKHGBNBGNBNZ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 330.39, ALogP 2.22, HBA 3, HBD 5, PSA 132.06, QED 0.27
Compound (SMILES): O=S(=O)(Nc1ccc2nccc(N3CCNCC3)c2c1)c1ccc(-c2ccccc2)cc1
InChIKey: PMKGXTGSQFTEEH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human 5-hydroxytryptamine 6 receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 444.56, ALogP 4.11, HBA 5, HBD 2, PSA 74.33, QED 0.48
Compound (SMILES): N=C(N)c1ccc2[nH]cc(C(=O)NCCCCCCC(=O)O)c2c1
InChIKey: DFKPPACAEPPOSH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 330.39, ALogP 2.22, HBA 3, HBD 5, PSA 132.06, QED 0.27
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: UOYCHMULIAESBH-UEXDMAJGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 1023.64
Compound (SMILES): O=C1NC(=O)[C@@]2(N1)OC(CO)[C@@H](O)[C@H](O)C2O
InChIKey: QRXBDPYWCAAAAI-SJFCMNACSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against muscle Glycogen Phosphorylase b
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 248.19, ALogP -4, HBA 7, HBD 6, PSA 148.35, QED 0.26
Compound (SMILES): CCC(CC)N1CCN(C(=O)CCC(=O)c2ccc(Cl)cc2)CC1
InChIKey: QOPYJRDVWKGMAP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Mean binding affinity for human H3 receptor
Measurement: Ki = 0.871 nM (pChEMBL 9.0600004196167)
Descriptors: MW 350.89, ALogP 3.64, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): COc1ccc(OC)c(CN[C@H]2CCCN[C@H]2c2ccccc2)c1
InChIKey: JWFRVJYQGQVKBH-ICSRJNTNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 326.44, ALogP 3.29, HBA 4, HBD 2, PSA 42.52, QED 0.85
Compound (SMILES): O=C(CCC(=O)N1CCN(C2CCCC2)CC1)c1ccc(Cl)cc1
InChIKey: VPARRMQGLNFBBR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]N-alpha-methylhistamine from human histamine H3 receptor expressed in SK-N-MC cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 348.87, ALogP 3.39, HBA 3, HBD 0, PSA 40.62, QED 0.77
Compound (SMILES): Cc1ccccc1CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: XNAKHOOLFRTEOY-PGRDOPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Nc1nc2ccc(-c3ccccc3)cc2s1
InChIKey: GIOCFNWQTZDWNE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4-kinase beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBF8
Assay: Inhibition of N-terminal GST-tagged human full length recombinant PI4K3beta expressed in Sf9 cells using D-myo-phosphatidylinositol substrate and ATP incubated for 45 mins by ADP-Glo kinase Assay
Measurement: IC50 = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 226.3, ALogP 3.55, HBA 3, HBD 1, PSA 38.91, QED 0.69
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC(Cc3cc4c(N)nccc4s3)C(=O)N3CCN(S(C)(=O)=O)CC3)cc2c1
InChIKey: JSHTULLJXFHMCL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 603.75, ALogP 2.03, HBA 9, HBD 2, PSA 152, QED 0.31
Compound (SMILES): Nc1nc2ccccc2s1
InChIKey: UHGULLIUJBCTEF-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 150.21, ALogP 1.88, HBA 3, HBD 1, PSA 38.91, QED 0.62
Compound (SMILES): Nc1nc2ccc(Cl)cc2s1
InChIKey: VMNXKIDUTPOHPO-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 184.65, ALogP 2.53, HBA 3, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1CC(O)C(n3cnc4c(N)ncnc43)O1)OC2
InChIKey: ANQWWUWQNXMQBV-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 433.36, ALogP 2.1, HBA 11, HBD 2, PSA 143.84, QED 0.59
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)NCCCCCCC(=O)O)[nH]c2c1
InChIKey: JGKQCWNXJDBDJO-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet glycoprotein alpha IIb beta-3 integrin in ELISA
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 330.39, ALogP 2.22, HBA 3, HBD 5, PSA 132.06, QED 0.27
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC1C=CC(n3cnc4c(O)nc(N)nc43)C1)OC2
InChIKey: LHGAUFVMLCRJDH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 429.37, ALogP 3.27, HBA 10, HBD 2, PSA 134.61, QED 0.47
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNNC(=O)c1cccnc1)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: HYECZVNMXOIWHR-PYXHHFPMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1073.65
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: DQSHGZUSIDYAHS-AWDZXFJFSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 483.61, ALogP 2.72, HBA 5, HBD 4, PSA 130.75, QED 0.39
Compound (SMILES): COc1ccc(Cl)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: HVWRVAHBKREIOR-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 330.86, ALogP 3.93, HBA 3, HBD 2, PSA 33.29, QED 0.87
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(C)C)N[C@@H](CCN1C(=O)c2ccccc2C1=O)P(=O)(O)O
InChIKey: UUWBLGDAFQCIKB-RJGXRXQPSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 558.57, ALogP 1.65, HBA 6, HBD 5, PSA 165.14, QED 0.18
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@@H](C)C(=O)N[C@H](CCCCNC(C)C)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: NVLGAVFYDBUZER-OVQBKTFGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 995.62, ALogP 2.53, HBA 10, HBD 8, PSA 262.92, QED 0.05
Compound (SMILES): COc1ccccc1CNC1C2CC3CCC(C2)N3[C@H]1C(c1ccccc1)c1ccccc1
InChIKey: LJKDZSJYYRZNMT-ICQJPXRGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Tested in vitro for the binding affinity towards NK1 receptor in human IM-9 cells using [125I]-labeled bolton-hunter substance P as ligand
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 438.62, ALogP 5.61, HBA 3, HBD 1, PSA 24.5, QED 0.52
Compound (SMILES): CCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: KIGPUNOQAQQLGN-MAUKXSAKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 275.44, ALogP 4.18, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c(-c3ccccc3)cccc12
InChIKey: CZQHHVNHHHRRDU-UHFFFAOYSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Affinity for DNA-dependent protein kinase(DNA-PK) from HeLa cell extract
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 307.35, ALogP 3.3, HBA 4, HBD 0, PSA 42.68, QED 0.73
Compound (SMILES): N#Cc1cc(-c2ccncc2)c(/C=N/N)nc1O
InChIKey: KJRKRHGTENMKAI-FRKPEAEDSA-N
Target: DNA-dependent protein kinase catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P78527
Assay: Competitive inhibition of DNA-PK
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 239.24, ALogP 1.01, HBA 6, HBD 2, PSA 108.18, QED 0.46
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O[Si](C)(C)C(C)(C)C)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: JSOVZYSSXJMBSV-BHSUFKTOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 640.94
Compound (SMILES): CCN(CC)CC(O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: HEQCBNOTEVVFJE-QUMXDLMTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 640.87, ALogP 3.69, HBA 7, HBD 5, PSA 140.23, QED 0.17
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCN
InChIKey: AGUKARWMWVIAHL-WKAQUBQDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 554.73, ALogP 2.95, HBA 6, HBD 5, PSA 142.78, QED 0.24
Compound (SMILES): CNCCNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(C)C
InChIKey: CGKLNZWWFBDLEG-UNFRKHOWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV protease in peptide cleavage assay
Measurement: IC50 = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 568.76, ALogP 3.21, HBA 6, HBD 5, PSA 128.79, QED 0.21
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CN(S(=O)(=O)c2cccs2)CCN1C[C@H](O)C[C@@H](Cc1ccccc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: DUBLLIBPEZQWQP-YXMOPOQUSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Ability to prevent cleavage of acompound by the HIV protease wild-type enzyme
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 668.88, ALogP 2.72, HBA 8, HBD 4, PSA 139.28, QED 0.25
Compound (SMILES): CCC(C)[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(N)=O
InChIKey: LJBDZBPRKRUUJF-DGEOFYIOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV Protease in peptide cleavage assay
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 525.69, ALogP 3.75, HBA 5, HBD 4, PSA 130.75, QED 0.32
Compound (SMILES): Cc1cccc2c1OP(=O)(OCC(CO)CCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: VIOAGUPGYKDILY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 435.38, ALogP 2.16, HBA 11, HBD 3, PSA 154.84, QED 0.47
Compound (SMILES): Cc1cn(C2C=CC(COP3(=O)OCc4cccc(-c5ccccc5)c4O3)O2)c(=O)[nH]c1=O
InChIKey: OQMPUIYQXGGVDT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory activity towards Electrophorus electricus acetylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 468.4, ALogP 3.7, HBA 8, HBD 1, PSA 108.85, QED 0.45
Compound (SMILES): Cc1ccc(CCN2CC[C@@](C)(c3cccc(O)c3)[C@@H](C)C2)cc1
InChIKey: NWVPKBPQGPPLNG-PGRDOPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 323.48, ALogP 4.54, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): C[C@H]1CN(CC2CC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UPWCKYPUJVIVFO-SUMWQHHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 259.39, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C=CCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: HJLHIMASSVYSEF-XJKSGUPXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 245.37, ALogP 3.18, HBA 2, HBD 1, PSA 23.47, QED 0.83
Compound (SMILES): COc1cc(C)c(S(=O)(=O)N[C@@H](CC(=O)OC(C)(C)C)C(=O)NC(Cc2ccc3c(N)nccc3c2)C(=O)N2CCCCC2)c(C)c1C
InChIKey: PTDUDCRDRXTZTQ-MBMZGMDYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro thrombin inhibition
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 681.86, ALogP 3.87, HBA 9, HBD 3, PSA 170.02, QED 0.25
Compound (SMILES): Cc1ccc2nc(N)sc2c1
InChIKey: DZWTXWPRWRLHIL-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 164.23, ALogP 2.19, HBA 3, HBD 1, PSA 38.91, QED 0.65
Compound (SMILES): CC(C)[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(Cc1ccccc1)NC(=O)[C@H](NC(=O)N1CCOCC1)C(C)C
InChIKey: TXEITQVVDWQOQP-ZWDYZTTJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 709.89, ALogP 1.74, HBA 8, HBD 5, PSA 164.81, QED 0.17
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccc(S(=O)(=O)F)cc2)c1
InChIKey: UHUCUIUNKNVIKF-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR at 500 uM using spyro orange reporter dye by differential scanning fluorimetry
Measurement: Kd = 6930 nM (pChEMBL 5.159999847412109)
Descriptors: MW 431.54, ALogP 3.1, HBA 7, HBD 2, PSA 114.14, QED 0.52
Compound (SMILES): c1ccc2nc(COc3ccc(OCCCc4nnn[nH]4)cc3)ccc2c1
InChIKey: SQQTUVOFASOKGW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against Cysteinyl leukotriene D4 receptor from guinea pig lung was determined using [3H]LTD4 (0.2 nM)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 361.41, ALogP 3.34, HBA 6, HBD 1, PSA 85.81, QED 0.48
Compound (SMILES): N#CC(=C(/N)Sc1ccccc1F)/C(C#N)=C(\N)Sc1ccccc1F
InChIKey: SZOVHLAUFAHSSQ-JYFOCSDGSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Non-competitive inhibition of the dual specificity kinase MEK
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 386.45, ALogP 4.24, HBA 6, HBD 2, PSA 99.62, QED 0.45
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1ccc(CCCCCCc2ccc(S(=O)(=O)F)cc2)cc1
InChIKey: VNYWLJDMMFVHSV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR at 10 uM using spyro orange reporter dye by differential scanning fluorimetry
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 459.59, ALogP 3.88, HBA 7, HBD 2, PSA 114.14, QED 0.44
Compound (SMILES): O=P(O)(O)C(F)(F)C[C@H]1COC[C@H]1Cn1cnc2c(O)ncnc21
InChIKey: FXZULIFCFHYXFH-JGVFFNPUSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in human erythrocyte
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 364.25, ALogP 0.96, HBA 7, HBD 3, PSA 130.59, QED 0.67
Compound (SMILES): O=P(O)(O)C(F)(F)C[C@H]1COC[C@@H]1Cn1cnc2c(O)ncnc21
InChIKey: FXZULIFCFHYXFH-YUMQZZPRSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for inhibition of PNP-catalyzed inosine phosphorylation in human erythrocyte
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 364.25, ALogP 0.96, HBA 7, HBD 3, PSA 130.59, QED 0.67