lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/C(=O)N1CCOCC1
InChIKey: HCEQABOJFXLXNV-OWOJBTEDSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 309.76, ALogP 0.91, HBA 4, HBD 3, PSA 104.33, QED 0.44
Compound (SMILES): CCN(CC)C(P(=O)(O)O)P(=O)(O)O
InChIKey: CUOTUHGKHSVFHG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 18200 nM (pChEMBL 4.739999771118164)
Descriptors: MW 247.12, ALogP -0.03, HBA 3, HBD 4, PSA 118.3, QED 0.5
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)C1Cc2ccccc2N1
InChIKey: DICOSGSZTYGFQB-LQKXBMCVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 525.69, ALogP 2.7, HBA 6, HBD 6, PSA 139.37, QED 0.25
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2C)c1
InChIKey: KLFINGCZCPDXNB-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 432.57, ALogP 5.24, HBA 6, HBD 1, PSA 81.43, QED 0.57
Compound (SMILES): Cc1sc(N)c(C(=O)c2cccc(C(F)(F)F)c2)c1C
InChIKey: KKDKAWKYGCUOGR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective dose as dissociation of [3H]N6-cyclohexyladenosine ([3H]CHA) from CHO-K1 membrane after treatment with allosteric enhancer and (R)-PIA
Measurement: EC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 299.32, ALogP 4.2, HBA 3, HBD 1, PSA 43.09, QED 0.84
Compound (SMILES): CSc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)noc1C
InChIKey: PRTUPPORJRVRBR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 340.47, ALogP 3.8, HBA 5, HBD 1, PSA 72.2, QED 0.86
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1C
InChIKey: RTCDNSSAEVZUTG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 308.4, ALogP 3.39, HBA 4, HBD 1, PSA 72.2, QED 0.94
Compound (SMILES): CCC(C)C(S)CC(Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: GCAAQVSJZSXZDY-LGHGCNMCSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 429.58, ALogP 4.1, HBA 4, HBD 4, PSA 86.63, QED 0.41
Compound (SMILES): CCC(C)C(S)CC(C(=O)NC(Cc1ccc(O)cc1)C(N)=O)C(C)CC
InChIKey: IHTWVOPNLZPQFP-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 394.58, ALogP 3.3, HBA 4, HBD 4, PSA 92.42, QED 0.43
Compound (SMILES): CC(C)C[C@H](N)C(=O)O
InChIKey: ROHFNLRQFUQHCH-YFKPBYRVSA-N
Target: Large neutral amino acids transporter small subunit 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01650
Assay: Inhibition of human LAT1 expressed in HEK293-T-Rex cells assessed as inhibition of [3H]-gabapentin uptake by scintillation counting cis-inhibition assay relative to BCH inhibition (RV = 100%)
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 131.17, ALogP 0.44, HBA 2, HBD 2, PSA 63.32, QED 0.58
Compound (SMILES): CCC(C)C(S)CC(C(=O)NC(Cc1ccc(O)cc1)C(=O)O)C(C)CC
InChIKey: LNBUEXVUHUUIFS-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.57, ALogP 3.9, HBA 4, HBD 4, PSA 86.63, QED 0.43
Compound (SMILES): CCC(C)C(CC(S)Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIKey: ISTKWBSLHGAZTL-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 429.58, ALogP 4.1, HBA 4, HBD 4, PSA 86.63, QED 0.41
Compound (SMILES): CCCCCCCC[n+]1cccc2c1CC[C@@H]1CCN(C)[C@H]21.[I-]
InChIKey: AHPFUCQZQRIDIC-XLCHORMMSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 301.5, ALogP 4.27, HBA 1, HBD 0, PSA 7.12, QED 0.54
Compound (SMILES): CCCCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: YRPMEQKRVPJCAP-ROOQTRKKSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 357.61, ALogP 5.83, HBA 1, HBD 0, PSA 7.12, QED 0.36
Compound (SMILES): CCCCCCCCCC[n+]1ccc2c(c1)[C@H]1[C@@H](CC2)CCN1C.[I-]
InChIKey: RGOGUHWCXPAELV-IKGOIYPNSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 329.55, ALogP 5.05, HBA 1, HBD 0, PSA 7.12, QED 0.45
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: YTPWJYFNBDNHKI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 709.76, ALogP -0.04, HBA 13, HBD 8, PSA 297.84, QED 0.07
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: WSJDKEPLGAOCCB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 794.87, ALogP -0.15, HBA 14, HBD 9, PSA 326.94, QED 0.05
Compound (SMILES): CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NCCCC(=O)NC(CCC(=O)O)C(=O)O)cc1
InChIKey: TYJPEWVRMTYMGN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mus musculus
UniProt: P00375
Assay: Compound was tested for its ability to inhibit dihydrofolate reductase purified from murine L1210 cells
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 879.98, ALogP -0.25, HBA 15, HBD 10, PSA 356.04, QED 0.04
Compound (SMILES): CC(=O)n1c(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)C[C@H](O)C(C)C)cc2ccccc21
InChIKey: QBOFHWOYCVOEDL-NSIYGSDQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 565.72, ALogP 3.59, HBA 7, HBD 5, PSA 149.34, QED 0.23
Compound (SMILES): COc1cccc(Sc2c(NS(=O)(=O)c3ccc(C(C)(C)C)cc3)noc2CCCCO)c1
InChIKey: RNSWGFNUSUASAC-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 490.65, ALogP 5.25, HBA 7, HBD 2, PSA 101.66, QED 0.37
Compound (SMILES): Nc1sc(Br)c(-c2cccc(C(F)(F)F)c2)c1C(=O)c1ccccc1
InChIKey: BNBSJESRUXAAQX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective dose as dissociation of [3H]N6-cyclohexyladenosine ([3H]CHA) from CHO-K1 membrane after treatment with allosteric enhancer and (R)-PIA
Measurement: EC50 = 6360 nM (pChEMBL 5.199999809265137)
Descriptors: MW 426.26, ALogP 6.01, HBA 3, HBD 1, PSA 43.09, QED 0.52
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1C[C@@H](C)C[C@@H]2C=C[C@H](C)[C@H](/C=C/C(=O)C[C@@H](O)CC(=O)O)C12
InChIKey: ZIWMHGGUIBMSBX-HIPIIXDMSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase in rat liver microsomes
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.55, ALogP 3.78, HBA 5, HBD 2, PSA 100.9, QED 0.33
Compound (SMILES): CN(CCOc1ccccc1)CCC(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: ZEQNCEOOAYAQEG-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.25, ALogP 0.39, HBA 5, HBD 5, PSA 147.76, QED 0.39
Compound (SMILES): C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3csc(N)n3)[C@H]2SC1
InChIKey: RTXOFQZKPXMALH-GHXIOONMSA-N
Target: Zinc finger protein mex-5 (SINGLE PROTEIN), Caenorhabditis elegans
UniProt: Q9XUB2
Assay: PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Identify Inhibitors of Mex-5 Binding to TCR-2. (Class of assay: confirmatory) [Related pubchem assays: 1833 (Project Summary), 1832 (Primary HTS)]
Measurement: EC50 = 33257 nM (pChEMBL 4.480000019073486)
Descriptors: MW 395.42, ALogP -0.17, HBA 9, HBD 4, PSA 158.21, QED 0.23
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)c1I
InChIKey: KVIUMIHQYWJWNQ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 420.27, ALogP 3.69, HBA 4, HBD 1, PSA 72.2, QED 0.77
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIKey: YUDDYUBULVKQHY-MNUOIFNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 558.12, ALogP 4.11, HBA 5, HBD 6, PSA 143.13, QED 0.2
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccc[nH]c-2n1
InChIKey: CSXSYYXSDINJPJ-LFBFJMOVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 524.67, ALogP 2.8, HBA 6, HBD 6, PSA 156.02, QED 0.21
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: QIVBCDIJIAJPQS-VIFPVBQESA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 204.23, ALogP 1.12, HBA 2, HBD 3, PSA 79.11, QED 0.7
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OKJAOUBQLSWUNX-QFIUEGLPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: In vitro binding affinity towards human Opioid receptor kappa 1 on CHO cell membranes using [3H]diprenorphine displacement.
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 1361.67
Compound (SMILES): C[C@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: QXGFABTWRXRRJN-UUAWHVCESA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain homogenate using [3H]- U-69593 as radioligand
Measurement: IC50 = 0.391 nM (pChEMBL 9.40999984741211)
Descriptors: MW 1282.53
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: NTACCAONUHCRGG-QXKRRTFZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain homogenate using [3H]- U-69593 as radioligand
Measurement: IC50 = 0.285 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1324.61
Compound (SMILES): O=C(O)[C@@H]1CCCN1
InChIKey: ONIBWKKTOPOVIA-BYPYZUCNSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibitory concentration required to inhibit [3H]strychnine binding to N-methyl-D-aspartate glutamate receptor 1
Measurement: IC50 = 17200 nM (pChEMBL 4.760000228881836)
Descriptors: MW 115.13, ALogP -0.18, HBA 2, HBD 2, PSA 49.33, QED 0.5
Compound (SMILES): S=C=NCc1ccccc1
InChIKey: MDKCFLQDBWCQCV-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of C-terminal His-tagged recombinant human MIF expressed in Escherichia coli BL21 (DE3) using 4-HPP as substrate preincubated for 10 mins followed by substrate addition by UV absorption spectrum analysis
Measurement: Ki = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 149.22, ALogP 2.29, HBA 2, HBD 0, PSA 12.36, QED 0.46
Compound (SMILES): S=C=NCCCc1ccccc1
InChIKey: GRUOGLPIAPZLHJ-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of macrophage migration inhibitory factor tautomerase activity in human Jurkat T cells using L-dopachrome methyl ester as substrate incubated for 30 mins prior to substrate addition measured for 2 mins by spectrophotometric analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 177.27, ALogP 2.72, HBA 2, HBD 0, PSA 12.36, QED 0.39
Compound (SMILES): NC(CS)C(=O)O
InChIKey: XUJNEKJLAYXESH-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 121.16, ALogP -0.67, HBA 3, HBD 3, PSA 63.32, QED 0.42
Compound (SMILES): O=C1CN(/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)C(=O)[N-]1.[Na+]
InChIKey: KSRLIXGNPXAZHD-HAZZGOGXSA-M
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 314.26, ALogP 1.74, HBA 6, HBD 1, PSA 118.05, QED 0.4
Compound (SMILES): O=C(NC(Cc1ccc(O)cc1)C(=O)O)C(Cc1ccccc1)CC(S)Cc1ccccc1
InChIKey: NAAWHTFUWQMDMG-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 463.6, ALogP 4.29, HBA 4, HBD 4, PSA 86.63, QED 0.32
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)CC(S)Cc1ccccc1
InChIKey: FZWRQARVDCPFGW-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 371.5, ALogP 3.37, HBA 3, HBD 3, PSA 66.4, QED 0.56
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)NCCNC(=O)[C@@H](Cc4cccs4)NC(=O)OC(C)(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: KNUQTBBDMJHALR-XMMPIXPASA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to A1 receptors in rat cortical membranes
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 681.82, ALogP 3.18, HBA 11, HBD 4, PSA 178.44, QED 0.14
Compound (SMILES): CCC(C)C(S)CC(Cc1ccccc1)C(=O)NC(Cc1ccc(O)cc1)C(N)=O
InChIKey: JRTPYBYERPTFAH-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 428.6, ALogP 3.5, HBA 4, HBD 4, PSA 92.42, QED 0.41
Compound (SMILES): NC(=O)N1CCC(CC(=O)N2CCC([C@H]3c4ncc(Br)cc4CCc4cc(Cl)cc(Br)c43)CC2)CC1
InChIKey: DHMTURDWPRKSOA-RUZDIDTESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibitory activity against farnesyltransferase (FTase)
Measurement: IC50 = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 638.83, ALogP 5.91, HBA 3, HBD 1, PSA 79.53, QED 0.45
Compound (SMILES): CCC(C)C(CC(S)Cc1ccccc1)C(=O)N1CCCC1C(=O)O
InChIKey: UWKBMLKSEHDNOL-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 363.52, ALogP 3.66, HBA 3, HBD 2, PSA 57.61, QED 0.69
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2cc(O)ccc2[nH]1
InChIKey: OALTVEIXZKIZDK-MNUOIFNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 539.68, ALogP 3.16, HBA 6, HBD 7, PSA 163.36, QED 0.19
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: MEFNIEDWNSBZSR-UCRGYRMUSA-N
Target: Growth hormone-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02644
Assay: Compound was tested to Inhibit [125I]-Growth hormone-releasing factor in rat adenopituitary homogenates
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 3473.08
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2c(O)n1
InChIKey: XCMSMCVNTJWVOL-MNUOIFNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 551.69, ALogP 3.23, HBA 7, HBD 6, PSA 160.46, QED 0.2
Compound (SMILES): CN(Cc1ccccc1)C(=O)/C=C/c1cc(Cl)cnc1N=C(N)N
InChIKey: HARQEJASRGXNTN-BQYQJAHWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.82, ALogP 2.31, HBA 3, HBD 2, PSA 97.6, QED 0.49
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: PDOUJSYSARKFTN-CKUVSZACSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 1163.82
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2cccnc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(Cl)cc2)CSSC[C@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: LISLABYFWXYBID-TVEITAAYSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1161.85
Compound (SMILES): Cc1c[nH]c(=O)n(CCN2CCN(c3ccc(F)cc3OCC(F)(F)F)CC2)c1=O
InChIKey: JSPZPGCXQNWQIL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Inhibition of [3H]prazosin binding to CHO-K1 whole cells expressing human cloned Alpha-1A adrenergic receptor
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 430.4, ALogP 1.75, HBA 6, HBD 1, PSA 70.57, QED 0.71
Compound (SMILES): NCCC[C@H](N)C(=O)O
InChIKey: AHLPHDHHMVZTML-BYPYZUCNSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 132.16, ALogP -0.86, HBA 3, HBD 3, PSA 89.34, QED 0.46
Compound (SMILES): Cn1c(=O)c2nc(C3CCCC3)[nH]c2n(C)c1=S
InChIKey: NHAQXUAYQVCBML-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to adenosine A1 receptors in rat cortical membranes
Measurement: Ki = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 264.35, ALogP 1.99, HBA 5, HBD 1, PSA 55.61, QED 0.8
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: CIDXGGKDEWZDBR-ZOOWYRFPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain homogenate using [3H]- U-69593 as radioligand
Measurement: IC50 = 0.074 nM (pChEMBL 10.130000114440918)
Descriptors: MW 1565.94
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H]1CSSC[C@H](C(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: CIDXGGKDEWZDBR-NGZBXPRISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain homogenate using [3H]- U-69593 as radioligand
Measurement: IC50 = 0.11 nM (pChEMBL 9.960000038146973)
Descriptors: MW 1565.94
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CSSC[C@@H](C(N)=O)NC1=O
InChIKey: CIDXGGKDEWZDBR-KJSOZXTISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 in guinea pig brain homogenate using [3H]- U-69593 as radioligand
Measurement: IC50 = 1.76 nM (pChEMBL 8.75)
Descriptors: MW 1565.94
Compound (SMILES): CCCCOc1cc(C)cc(S(=O)(=O)c2cccc(N)c2C#N)c1
InChIKey: KNQLXTWBNVHOSD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 344.44, ALogP 3.46, HBA 5, HBD 1, PSA 93.18, QED 0.64
Compound (SMILES): COc1cc(C)cc2c1C(C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncccc1CC2
InChIKey: AZSSJFMPAFMYJU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 457.57, ALogP 3.74, HBA 4, HBD 0, PSA 69.37, QED 0.44
Compound (SMILES): COc1cc(C)cc2c1C(C1CCN(C(=O)Cc3cc[n+]([O-])cc3)CC1)c1ncc(C)cc1CC2
InChIKey: IXEHOZJOSFIOCD-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 471.6, ALogP 4.05, HBA 4, HBD 0, PSA 69.37, QED 0.43
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: WZQZATLAVJIUTA-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 354.58, ALogP 5.64, HBA 0, HBD 0, PSA 7.76, QED 0.29
Compound (SMILES): CN1CCC[C@H]1c1ccc[n+](CCCCCCCCCCCCCC[n+]2cccc([C@@H]3CCCN3C)c2)c1.[Br-].[Br-]
InChIKey: CFXHNEZICAWPFE-QNMHLEHBSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibitory activity against nAChR mediated nicotine-evoked [3H]DA overflow using rat striatal slices
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 520.85, ALogP 7.18, HBA 2, HBD 0, PSA 14.24, QED 0.16
Compound (SMILES): CCc1cnc2c(c1)CCc1cc(C)cc(OC)c1C2C1CCN(C(=O)Cc2cc[n+]([O-])cc2)CC1
InChIKey: NUMVJPFFYAFXGT-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: In vitro inhibition of human Farnesyltransferase
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 485.63, ALogP 4.31, HBA 4, HBD 0, PSA 69.37, QED 0.4
Compound (SMILES): N#Cc1c(N)cccc1Sc1cc(Cl)cc(Cl)c1
InChIKey: CNNWQVVFZQYAHO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 295.19, ALogP 4.6, HBA 3, HBD 1, PSA 49.81, QED 0.82
Compound (SMILES): Cc1ccc[n+](CCCCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIKey: CTBIXTAVUQIVJA-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 298.47, ALogP 3.92, HBA 0, HBD 0, PSA 7.76, QED 0.49
Compound (SMILES): COc1cccc([S+]([O-])c2cccc(N)c2C#N)c1
InChIKey: DTAPEXKJTDIXLQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 272.33, ALogP 2.32, HBA 4, HBD 1, PSA 82.1, QED 0.69
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1OCC(=O)NCc1ccccc1
InChIKey: JNNGOPFAVICGFT-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 16100 nM (pChEMBL 4.789999961853027)
Descriptors: MW 333.78, ALogP 1.74, HBA 4, HBD 4, PSA 113.12, QED 0.47
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1OCC(=O)O
InChIKey: NAXDDPVMUQQSRH-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 90200 nM (pChEMBL 4.039999961853027)
Descriptors: MW 244.64, ALogP 0.5, HBA 4, HBD 4, PSA 121.32, QED 0.45
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1CCC(=O)O
InChIKey: BFRYLVLTQTUHEC-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 9310 nM (pChEMBL 5.03000020980835)
Descriptors: MW 242.67, ALogP 1.06, HBA 3, HBD 4, PSA 112.09, QED 0.47
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1nc2ccccc2[nH]1
InChIKey: BMAKJXIKYPDIHI-QORCZRPOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 524.67, ALogP 2.85, HBA 6, HBD 6, PSA 156.02, QED 0.21
Compound (SMILES): CCCCSC(=N)N
InChIKey: BPMPPVUBRPXMNX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of nNOS in human DLD-1 cells assessed as reduction of L-[14C]arginine to L-[14C]citrulline conversion
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 132.23, ALogP 1.41, HBA 2, HBD 2, PSA 49.87, QED 0.35
Compound (SMILES): Cc1onc(NS(=O)(=O)c2ccc(N)cc2)c1I
InChIKey: FCLGWHGVNGNUQT-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Displacement of [125 I] ET-1 from rat aortic smooth muscle A7r5 cells transfected with Endothelin A receptor
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 379.18, ALogP 1.97, HBA 5, HBD 2, PSA 98.22, QED 0.63
Compound (SMILES): N#Cc1c(N)cccc1Sc1ccccc1
InChIKey: MPKFSGFZCBOCIQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 226.3, ALogP 3.29, HBA 3, HBD 1, PSA 49.81, QED 0.8
Compound (SMILES): CCCn1c(=S)c2nc(C3CCCC3)[nH]c2n(CCC)c1=S
InChIKey: MWVNTKWTRCFSNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to adenosine A1 receptors in rat cortical membranes
Measurement: Ki = 4.87 nM (pChEMBL 8.3100004196167)
Descriptors: MW 336.53, ALogP 5.1, HBA 5, HBD 1, PSA 38.54, QED 0.77
Compound (SMILES): Cn1c(=S)c2nc(C3CCCC3)[nH]c2n(C)c1=O
InChIKey: WWCAHWCSECEJHW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to adenosine A1 receptors in rat cortical membranes
Measurement: Ki = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 264.35, ALogP 1.99, HBA 5, HBD 1, PSA 55.61, QED 0.8
Compound (SMILES): Cn1c(=S)c2nc(C3CCCC3)[nH]c2n(C)c1=S
InChIKey: OZFIHDSOBZIHQU-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of 1 nM [3H]N-6-(phenylisopropyl)adenosine binding to adenosine A1 receptors in rat cortical membranes
Measurement: Ki = 40.5 nM (pChEMBL 7.389999866485596)
Descriptors: MW 280.42, ALogP 3.36, HBA 5, HBD 1, PSA 38.54, QED 0.81
Compound (SMILES): CC(NC(=O)C(Cc1ccccc1)CC(S)c1ccccc1)C(=O)O
InChIKey: PZZIXZZTBLTDAE-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Tested for inhibitory potency against neutral endopeptidase (NEP)
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 357.48, ALogP 3.5, HBA 3, HBD 3, PSA 66.4, QED 0.63
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc3ccccc3c2)CSSC[C@@H](C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(N)=O)NC1=O
InChIKey: DIXVAAXXPLLWSX-UFAWYYINSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 1318.38
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2cccc(F)c2)CSSC[C@@H](C(=O)N[C@@H](Cc2cccc(F)c2)C(N)=O)NC1=O
InChIKey: NUXBOPDGSBEUPX-RRBMOYSISA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: The compound was tested for binding affinity against human Somatostatin receptor type 1
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 1102.3
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1cc(Cl)ccc1Cl
InChIKey: CJONEASJFMEVCJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 327.19, ALogP 3.28, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1cccc(C(F)(F)F)c1
InChIKey: LBXSOCLEAQJVNU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 326.3, ALogP 2.99, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): N=C(N)Nc1ncc(Cl)cc1/C=C/C(=O)NCc1ccccc1
InChIKey: DPENFSJYAAZRAJ-VOTSOKGWSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of human urokinase Plasminogen Activator.
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 329.79, ALogP 2.37, HBA 3, HBD 4, PSA 103.89, QED 0.38
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(F)(F)F)c1)NO
InChIKey: FEWWJFPIJXNCFE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 433.36, ALogP 2.31, HBA 6, HBD 2, PSA 129.85, QED 0.39
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1c(F)c(F)c(F)c(F)c1F)NO
InChIKey: GWQRQVFEMGHPMD-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 455.32, ALogP 1.99, HBA 6, HBD 2, PSA 129.85, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)Nc1cccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: RSMQCSLXBNSQJJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 480.5, ALogP 2.64, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: BEKYMPWGANBKBK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 480.5, ALogP 2.64, HBA 8, HBD 3, PSA 168.18, QED 0.29
Compound (SMILES): Cc1ccc[n+](CCCCCC[n+]2cccc(C)c2)c1.[I-].[I-]
InChIKey: BXQRYWIMJTVCNJ-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 270.42, ALogP 3.14, HBA 0, HBD 0, PSA 7.76, QED 0.54
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2cc(F)ccc2[nH]1
InChIKey: GQORGUOHDKHJIQ-MNUOIFNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 541.67, ALogP 3.59, HBA 5, HBD 6, PSA 143.13, QED 0.21
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1cc2ccccc2[nH]1
InChIKey: WOVROQCAJRMPKP-MNUOIFNESA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 523.68, ALogP 3.46, HBA 5, HBD 6, PSA 143.13, QED 0.22
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccccc1)NO
InChIKey: ACSSJLXQNWFMSO-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 408.39, ALogP 1, HBA 7, HBD 3, PSA 158.95, QED 0.35
Compound (SMILES): Cc1cc(Cl)cc([S+]([O-])c2cccc(N)c2C#N)c1
InChIKey: WSCFYUPTXVJCQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 290.77, ALogP 3.27, HBA 3, HBD 1, PSA 72.87, QED 0.68
Compound (SMILES): N#Cc1c(N)cccc1[S+]([O-])c1cccc(C(F)(F)F)c1
InChIKey: YBZQARFSHDUPFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 22000 nM (pChEMBL 4.6579999923706055)
Descriptors: MW 310.3, ALogP 3.33, HBA 3, HBD 1, PSA 72.87, QED 0.68
Compound (SMILES): Cc1ccc([S+]([O-])c2cccc(N)c2C#N)cc1
InChIKey: XFXABQQEGRMJPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 > 21000 nM (pChEMBL 4.677999973297119)
Descriptors: MW 256.33, ALogP 2.62, HBA 3, HBD 1, PSA 72.87, QED 0.66
Compound (SMILES): N#Cc1c(N)cccc1S(=O)(=O)c1cccc(Cl)c1
InChIKey: AJPMQLQIJVLDJP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 292.75, ALogP 2.63, HBA 4, HBD 1, PSA 83.95, QED 0.86
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: UKGIKHPFMXOGRF-ODNMLFCLSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 1.
Measurement: IC50 = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 1648.97
Compound (SMILES): N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GKZIWHRNKRBEOH-HOTGVXAUSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Displacement of [3H]SP1-7 from NK1 receptor in Sprague-Dawley rat spinal cord membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 312.37, ALogP 1.37, HBA 3, HBD 3, PSA 92.42, QED 0.72
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccc(C(=O)O)c1)NO
InChIKey: ULPVLGUDYQAPPV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 409.38, ALogP 0.99, HBA 7, HBD 3, PSA 167.15, QED 0.33
Compound (SMILES): COc1ccccc1[S+]([O-])c1cccc(N)c1C#N
InChIKey: BMPCEVULSYDKKW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 272.33, ALogP 2.32, HBA 4, HBD 1, PSA 82.1, QED 0.69
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cc(Cl)cc(Cl)c1O)NO
InChIKey: CRKJGMQLKRTZPW-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 450.26, ALogP 2.3, HBA 7, HBD 3, PSA 150.08, QED 0.33
Compound (SMILES): O=P(O)(O)C(CNc1ccncc1)P(=O)(O)O
InChIKey: PHSBWGJKPMTUGF-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P14324
Assay: Inhibitory activity against farnesyl Pyrophosphate Synthase was determined
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): O=P(O)(O)C(CNc1ccccn1)P(=O)(O)O
InChIKey: BHVCADPDEFLLGM-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 282.13, ALogP 0.17, HBA 4, HBD 5, PSA 139.98, QED 0.48
Compound (SMILES): CCCCCCCCCC[n+]1cccc(C)c1.[I-]
InChIKey: GQHZBVOZAWBQJD-UHFFFAOYSA-M
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to Nicotinic acetylcholine receptor alpha4-beta2 in rat brain membranes
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 234.41, ALogP 4.42, HBA 0, HBD 0, PSA 3.88, QED 0.44
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N(CC(=O)NO)Cc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: SESYXDSEOCRODR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 422.42, ALogP 1.25, HBA 7, HBD 3, PSA 158.95, QED 0.33
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)C(=O)NS(=O)(=O)c1ccc(F)cc1)NO
InChIKey: DMOIDCGAIGWXGJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 426.38, ALogP 1.14, HBA 7, HBD 3, PSA 158.95, QED 0.34
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1cccs1)NO
InChIKey: JMWYGNIQHYKDCH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 371.4, ALogP 1.35, HBA 7, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): CC[C@H](C)C(=O)O[C@H]1CCC=C2C=C[C@H](C)[C@H](CC[C@@H]3C[C@@H](O)CC(=O)O3)[C@H]21
InChIKey: AJLFOPYRIVGYMJ-INTXDZFKSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of HMG-CoA reductase activity in partially purified rat liver
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 390.52, ALogP 3.95, HBA 5, HBD 1, PSA 72.83, QED 0.7
Compound (SMILES): CCCCCCC(CCCC)C(O)(P(=O)(O)O)P(=O)(O)O
InChIKey: WVPPATHVDSBURI-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 6750 nM (pChEMBL 5.170000076293945)
Descriptors: MW 346.3, ALogP 2.76, HBA 3, HBD 5, PSA 135.29, QED 0.29
Compound (SMILES): COC(=O)[C@@H](N)Cc1c[nH]cn1
InChIKey: BXRMEWOQUXOLDH-LURJTMIESA-N
Target: Histidine decarboxylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16453
Assay: Inhibition of histidine decarboxylase in Sprague-Dawley rat stomach assessed as decrease in 14CO2 production using L-histidine-carboxyl-14C as substrate by Dixon plot analysis
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 169.18, ALogP -0.55, HBA 4, HBD 2, PSA 81, QED 0.59
Compound (SMILES): COc1cc(Sc2cccc(N)c2C#N)cc(C(F)(F)F)c1
InChIKey: UEQHPFQYOWLASA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 324.33, ALogP 4.32, HBA 4, HBD 1, PSA 59.04, QED 0.85
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(OCC(=O)N(C)CCN(C)C)cc3)[nH]c2n(CCC)c1=O
InChIKey: IFPPHMUEGHHLCF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding of 1 nM [3H]N-6-(phenylisopropyl)adenosine to adenosine A1 receptor in rat cortical membranes
Measurement: Ki = 0.93 nM (pChEMBL 9.029999732971191)
Descriptors: MW 470.57, ALogP 1.77, HBA 8, HBD 1, PSA 105.46, QED 0.46
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)c1ccccc1)NO
InChIKey: NJSIDFBPVWKNNH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 365.37, ALogP 1.29, HBA 6, HBD 2, PSA 129.85, QED 0.43
Compound (SMILES): CCCCCCCCc1ccnc(N2CCc3cc(S(=O)(=O)Nc4ccccc4)ccc32)n1
InChIKey: WQMUWTUKVXWONB-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro agonistic activity against cloned human beta-3 adrenergic receptor using [125I]iodocyanopindolol as radioligand to stimulate increase in cAMP in CHO cells
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 464.64, ALogP 5.87, HBA 5, HBD 1, PSA 75.19, QED 0.36
Compound (SMILES): O=C(CN(Cc1ccc([N+](=O)[O-])cc1)S(=O)(=O)C(F)(F)F)NO
InChIKey: WYVILPRSBDCCKY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against the Matrix Metalloprotease 1 (MMP-1)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 357.27, ALogP 0.75, HBA 6, HBD 2, PSA 129.85, QED 0.44
Compound (SMILES): CC(C)[C@@H](O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)c1ccc[nH]1
InChIKey: XLPHNZIXCGYIJI-MLCQCVOFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro renin inhibitory effect was evaluated for plasma renin activity (PRA) of human plasma, Expressed as IC50
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 473.62, ALogP 2.3, HBA 5, HBD 6, PSA 143.13, QED 0.28
Compound (SMILES): CCCCCC(C)NC(P(=O)(O)O)P(=O)(O)O
InChIKey: MDNWVNRVBVUNFS-UHFFFAOYSA-N
Target: Farnesyl pyrophosphate synthase (SINGLE PROTEIN), Leishmania donovani
UniProt: Q0GKD7
Assay: Inhibitory activity against Leishmania major Farnesyl diphosphate synthase
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 289.21, ALogP 1.18, HBA 3, HBD 5, PSA 127.09, QED 0.34