lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN(CCCC)CC(O)c1cc(Cl)cc2c1-c1ccc(Cl)cc1/C2=C/c1ccc(Cl)cc1
InChIKey: DYLGFOYVTXJFJP-MYYYXRDXSA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 528.95, ALogP 9.15, HBA 2, HBD 1, PSA 23.47, QED 0.22
Compound (SMILES): Cn1c(=O)[nH]c2cc[nH]c2c1=O
InChIKey: ZYLGXTDHYAQESR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 165.15, ALogP -0.45, HBA 3, HBD 2, PSA 70.65, QED 0.55
Compound (SMILES): CCCn1c(=O)c2[nH]ccc2n(CCC)c1=O
InChIKey: LWDDPJKYTDZXKY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to A1 adenosine receptor from rat cortical membrane in presence of [3H]R-(phenylisopropyl)-adenosine
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 235.29, ALogP 1.31, HBA 4, HBD 1, PSA 59.79, QED 0.87
Compound (SMILES): C[C@H]1Cc2cc(Cl)cc3[nH]c(=O)c(=O)n(c23)C1CC(=O)Nc1ccccc1
InChIKey: VUSWALRKFYHWTM-CHPOKUKFSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 383.83, ALogP 3.11, HBA 4, HBD 2, PSA 83.96, QED 0.68
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2cc(Cl)ccc2c1C(=O)O
InChIKey: HVBJOCWEUFAKPO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 373.84, ALogP 6.23, HBA 2, HBD 1, PSA 50.19, QED 0.46
Compound (SMILES): O=C(CN1CCCC(/C=C\c2ccccc2)C1)Nc1ccccc1
InChIKey: LLRUFZSWUMTTAY-YPKPFQOOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 320.44, ALogP 4.05, HBA 2, HBD 1, PSA 32.34, QED 0.9
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC#Cc1ccccc1)NCP(=O)(O)O)C(=O)O
InChIKey: BIWWMKYCSUXSIM-HOTGVXAUSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity was assessed on CHO cells expressing recombinant human Endothelin-converting enzyme 1 (ECE-1).
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 396.38, ALogP 1.14, HBA 4, HBD 5, PSA 135.96, QED 0.31
Compound (SMILES): C(=C\C1CCCN(CCCSc2nc3ccccc3s2)C1)\c1ccccc1
InChIKey: RHXWSJMVZZSGQK-YPKPFQOOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 394.61, ALogP 6.2, HBA 4, HBD 0, PSA 16.13, QED 0.35
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)C(=O)O
InChIKey: NPSZSLTWVAUNIG-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 310.31, ALogP 0.33, HBA 7, HBD 4, PSA 137.04, QED 0.42
Compound (SMILES): CCCN1C(=O)C2NC(c3ccc(OCC(=O)NCCN)cc3)=NC2N(CCC)C1=O
InChIKey: JBZMEELOCPVKCK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14600
Assay: Ability to inhibit the binding of [125I]physalaemin to the SP receptors in rat telencephalon slices
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 430.51, ALogP 0.27, HBA 7, HBD 3, PSA 129.36, QED 0.49
Compound (SMILES): C=CCCCN1CCCC(/C=C/c2ccccc2)C1
InChIKey: CPKCIKJMPSPOEM-OUKQBFOZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity at sigma receptor by [3H](+)-SKF-10047 displacement.
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 255.41, ALogP 4.38, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): O=C(O)C(CCCCn1cnc2c1NC=NCC2O)(Cc1ccccc1C(F)(F)F)C(=O)O
InChIKey: JURPGHQCHGTKLD-UHFFFAOYSA-N
Target: AMP deaminase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01432
Assay: Inhibitory activity against porcine heart or recombinant human E-type AMPDA
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 468.43, ALogP 2.96, HBA 7, HBD 4, PSA 137.04, QED 0.33
Compound (SMILES): Cc1ccc(S(=O)(=O)NC(=O)NN2CCCCCC2)cc1
InChIKey: OUDSBRTVNLOZBN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 311.41, ALogP 1.77, HBA 4, HBD 2, PSA 78.51, QED 0.89
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)c(F)c3)nc2C)ccc1OCC(=O)O
InChIKey: HWVNEWGKWRGSRK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximum transcriptional activation of human PPAR alpha receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 471.5, ALogP 6.34, HBA 5, HBD 1, PSA 59.42, QED 0.32
Compound (SMILES): Cc1cc(SCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C)ccc1OCC(=O)O
InChIKey: YDBLKRPLXZNVNB-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximum transcriptional activation of human PPAR alpha receptor
Measurement: EC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 453.51, ALogP 6.2, HBA 5, HBD 1, PSA 59.42, QED 0.43
Compound (SMILES): CCOCn1c(Sc2ccccc2)c(C(C)C)c(=O)[nH]c1=O
InChIKey: SFVSRXRSAJNPAC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 320.41, ALogP 2.81, HBA 5, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): CCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
InChIKey: IHVOGKKVBQKZSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 262.33, ALogP 2.02, HBA 4, HBD 1, PSA 54.86, QED 0.86
Compound (SMILES): Oc1cccc(C23CCN(CCc4ccccc4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: VKQDNMNJRBVFMC-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 50.6 nM (pChEMBL 7.300000190734863)
Descriptors: MW 408.55, ALogP 5.42, HBA 2, HBD 2, PSA 39.26, QED 0.47
Compound (SMILES): O=C(CC1CCc2cc(Cl)cc3[nH]c(=O)c(=O)n1c23)Nc1ccccc1
InChIKey: TYBZEBVMVZUEQE-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Affinity for the glycine binding site of the NMDA receptor using [3H]- 5,7- dichloro -kynurenic acid as radio-ligand
Measurement: Ki = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 369.81, ALogP 2.86, HBA 4, HBD 2, PSA 83.96, QED 0.7
Compound (SMILES): CN(C)CCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: RNSJXWMAYUTWOI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.42, ALogP 4.18, HBA 4, HBD 0, PSA 42.68, QED 0.61
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(Cc4ccccc4)no3)cc12
InChIKey: ODYUGGSOAUEDQI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 318.38, ALogP 3.31, HBA 4, HBD 2, PSA 80.73, QED 0.59
Compound (SMILES): COc1cccc(-c2cc(=O)c3cc(OCCCCCN4CCC(O)CC4)ccc3o2)c1
InChIKey: POPCAXNXWKGYAL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 437.54, ALogP 4.47, HBA 6, HBD 1, PSA 72.14, QED 0.5
Compound (SMILES): O=C1NC(=O)/C(=C/c2c[nH]c3ccccc23)N1
InChIKey: WJZHVBZSCOLDKV-YHYXMXQVSA-N
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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 227.22, ALogP 1.35, HBA 2, HBD 3, PSA 73.99, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(CC(=O)O)cc1
InChIKey: IYDNASQEPFLDOU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Maximum transcriptional activation of human PPAR alpha receptor
Measurement: EC50 = 6900 nM (pChEMBL 5.159999847412109)
Descriptors: MW 407.41, ALogP 5.34, HBA 4, HBD 1, PSA 59.42, QED 0.6
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WMJAKEDTFIYKBZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for Inhibition of binding of [3H]- DAMGO at Rat brain mu receptor binding site, Expt-2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.42, ALogP 3.81, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ncccn2)CC1
InChIKey: HRPDZLPODXSSSP-HNNXBMFYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 470.58, ALogP 1.7, HBA 9, HBD 3, PSA 116.24, QED 0.37
Compound (SMILES): CN(C)CCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: DKSDLSUPQYIZAA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 529 nM (pChEMBL 6.28000020980835)
Descriptors: MW 351.45, ALogP 4.57, HBA 4, HBD 0, PSA 42.68, QED 0.56
Compound (SMILES): CN(C)CCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: WTEHNPYGYVPIBD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 309.37, ALogP 3.4, HBA 4, HBD 0, PSA 42.68, QED 0.72
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1c3ccccc3nn1C)C2
InChIKey: DEJOSVHOGKOYEO-UHFFFAOYSA-N
Target: Serotonin 3 (5-HT3) receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35563
Assay: pKi value for inhibition of [3H]LY-278584 binding to 5-hydroxytryptamine 3 receptor
Measurement: Ki = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 298.39, ALogP 1.93, HBA 4, HBD 1, PSA 50.16, QED 0.92
Compound (SMILES): CCOC(=O)C1CCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)CC1
InChIKey: ZXEKOBFUIBKWPJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 477.6, ALogP 5.67, HBA 6, HBD 0, PSA 68.98, QED 0.26
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCN(c4ccc(Cl)cc4)CC3)cc12
InChIKey: MUONKNLCAXBBSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 517.07, ALogP 6.87, HBA 5, HBD 0, PSA 45.92, QED 0.22
Compound (SMILES): CCCCCCCCc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: WGYKISBFGGKWPU-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 576.76, ALogP 6.31, HBA 7, HBD 3, PSA 117.35, QED 0.13
Compound (SMILES): COc1ccc(N2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)Nc3nnc(S)s3)CC2)cc1
InChIKey: HRTBANZNKKWZHU-IBGZPJMESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 498.63, ALogP 2.92, HBA 8, HBD 3, PSA 99.69, QED 0.34
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: BTSWLXDOHMNQBM-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 469.6, ALogP 2.3, HBA 8, HBD 3, PSA 103.35, QED 0.38
Compound (SMILES): CCOCn1c(Sc2ccccc2)c(C2CC2)c(=O)[nH]c1=O
InChIKey: VHZHYYARALVRLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 reverse transcriptase
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 318.4, ALogP 2.56, HBA 5, HBD 1, PSA 64.09, QED 0.83
Compound (SMILES): CCOC(=O)C1CCCN(CCCCCCOc2ccc3oc(-c4ccccc4)cc(=O)c3c2)C1
InChIKey: DBWCTMRDXGQFNM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 477.6, ALogP 5.67, HBA 6, HBD 0, PSA 68.98, QED 0.26
Compound (SMILES): CN(CCO)CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: GIIVHFWCPKIQJN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 242 nM (pChEMBL 6.619999885559082)
Descriptors: MW 395.5, ALogP 4.32, HBA 5, HBD 1, PSA 62.91, QED 0.49
Compound (SMILES): O=C(O)C[C@H](O)CP(=O)(O)CCc1c(Cl)cc(Cl)cc1OCc1ccccc1
InChIKey: XKZCNQAYFRBCKR-HNNXBMFYSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: The inhibitory activity against purified recombinant human HMG-CoA reductase was evaluated
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 447.25, ALogP 4.22, HBA 4, HBD 3, PSA 104.06, QED 0.47
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccc(Cl)cc2)o1)c1ccccc1O
InChIKey: FBHSQDZOTUICSL-RGVLZGJSSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 340.77, ALogP 4.07, HBA 4, HBD 2, PSA 74.83, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2Cl)o1)c1cc2ccccc2cc1O
InChIKey: GXPJUECSGUAVGH-ZMOGYAJESA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 602.56 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.83, ALogP 5.22, HBA 4, HBD 2, PSA 74.83, QED 0.37
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2cccc(O)c2)C(=O)N[C@@H]1C(=O)O
InChIKey: QRZQJIHCHBMRCN-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to Opioid receptor mu 1 in guinea pig brain homogenates
Measurement: Ki = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 576.7, ALogP 0.92, HBA 9, HBD 7, PSA 191.08, QED 0.23
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc([N+](=O)[O-])cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BPHSABZCJLJRST-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to Opioid receptor mu 1 in guinea pig brain homogenates
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 605.7, ALogP 1.13, HBA 10, HBD 6, PSA 213.99, QED 0.14
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]1C(=O)O
InChIKey: RIOTZSPUJMBYRV-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was tested for the inhibition of [3H]- [D-Ala2, N-MePhe4, Gly5-ol]-enkephalin (DAMGO) binding to Opioid receptor mu 1 in guinea pig brain homogenates
Measurement: Ki = 3450 nM (pChEMBL 5.460000038146973)
Descriptors: MW 576.7, ALogP 0.92, HBA 9, HBD 7, PSA 191.08, QED 0.23
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C/C=C/I
InChIKey: NHXMCNVSIJECMD-XNWCZRBMSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rat striatal synaptic membranes
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 445.73, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): O=c1cc(-c2cccs2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: IYZKNKNHPCKKSN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 427.57, ALogP 4.92, HBA 6, HBD 1, PSA 62.91, QED 0.49
Compound (SMILES): Cc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: BHZAJXDSABBUCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 242.28, ALogP 2.03, HBA 4, HBD 2, PSA 80.73, QED 0.74
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(C4CC4)no3)cc12
InChIKey: LSUAPUGYEULDQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 268.32, ALogP 2.6, HBA 4, HBD 2, PSA 80.73, QED 0.76
Compound (SMILES): CCc1noc(-c2ccc3[nH]cc(CCN)c3c2)n1
InChIKey: RGZGVSMFNKBYQY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 256.31, ALogP 2.28, HBA 4, HBD 2, PSA 80.73, QED 0.75
Compound (SMILES): C=CCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: WLNOVARACGYBHU-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 344.46, ALogP 4.37, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): O=C(NCCCc1ccccc1)Nc1nnc(S)s1
InChIKey: PBVQVXZZIHDYRZ-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 294.4, ALogP 2.58, HBA 5, HBD 3, PSA 66.91, QED 0.45
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(CCCCCCOc1ccc3oc(-c4ccccc4)cc(=O)c3c1)CC2
InChIKey: HJPDDBRFRIQQEK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 551.69, ALogP 5.83, HBA 6, HBD 1, PSA 75.02, QED 0.25
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(-c4ccccc4)no3)cc12
InChIKey: FDPKHZFSVDEEFR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 304.35, ALogP 3.39, HBA 4, HBD 2, PSA 80.73, QED 0.61
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2coc(CCC3CCCC3)n2)cc1
InChIKey: DSXYRINTWYCUIR-PMERELPUSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 560.72, ALogP 5.53, HBA 7, HBD 3, PSA 117.35, QED 0.18
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3cc(F)c(F)c(F)c3)o2)cc1
InChIKey: ODSUJAILIUEJIU-NDEPHWFRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 608.64, ALogP 5.41, HBA 7, HBD 3, PSA 117.35, QED 0.13
Compound (SMILES): O=C(O)C[C@H](O)C[C@H](O)CCc1c(Cl)cc(Cl)cc1OCc1ccccc1
InChIKey: VWKZOIOUHUHQKZ-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P04035
Assay: The inhibitory activity against purified recombinant human HMG-CoA reductase was evaluated
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 413.3, ALogP 4.09, HBA 4, HBD 3, PSA 86.99, QED 0.55
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3[nH]c4c(ccc5ccccc54)c3C1C2
InChIKey: JJKQYSOUHFAGGN-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 366.3 nM (pChEMBL 6.440000057220459)
Descriptors: MW 368.48, ALogP 5.29, HBA 2, HBD 2, PSA 39.26, QED 0.48
Compound (SMILES): CN(C)CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: XAJUVMJPSQZNDC-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 432 nM (pChEMBL 6.369999885559082)
Descriptors: MW 365.47, ALogP 4.96, HBA 4, HBD 0, PSA 42.68, QED 0.5
Compound (SMILES): O=C(N/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1)c1ccc2ccccc2c1
InChIKey: UTJVZQIQJAVXNH-OEAKJJBVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 6025.6 nM (pChEMBL 5.21999979019165)
Descriptors: MW 385.38, ALogP 4.77, HBA 5, HBD 1, PSA 97.74, QED 0.3
Compound (SMILES): NCCc1c[nH]c2ccc(CCc3nc(N)no3)cc12
InChIKey: DDIZYNRXZAIGGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 271.32, ALogP 1.42, HBA 5, HBD 3, PSA 106.75, QED 0.65
Compound (SMILES): NCCc1c[nH]c2ccc(Cc3nc(Cc4ccccc4)no3)cc12
InChIKey: NHIRYTRRCNWYFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 332.41, ALogP 3.23, HBA 4, HBD 2, PSA 80.73, QED 0.57
Compound (SMILES): O=C(O)[C@@H](Cc1ccccc1)Oc1c(Br)cc(-c2c3ccccc3c(Br)c3sc4ccccc4c23)cc1Br
InChIKey: HNKQMVOZECJOHN-XMMPIXPASA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: The compound was tested for inhibitory activity against recombinant Protein-tyrosine phosphatase 1B (human). 
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 711.27, ALogP 10.24, HBA 3, HBD 1, PSA 46.53, QED 0.19
Compound (SMILES): Cc1oc2cc3sc4ccccc4c3c(-c3cc(I)c(O[C@H](C)C(=O)O)c(I)c3)c2c1C
InChIKey: SSRKUSZKMXQVTQ-CYBMUJFWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound was evaluated for the inhibitory activity against recombinant Protein-tyrosine phosphatase 1B using, phosphotyrosyl dodecapeptide [TRDI(P)YETD(P)Y(P)YRK] as substrate
Measurement: IC50 = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 668.29, ALogP 8.15, HBA 4, HBD 1, PSA 59.67, QED 0.2
Compound (SMILES): O=c1cc(-c2ccccc2Cl)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: LLQGADIELBOEGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 455.98, ALogP 5.51, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): NCCc1c[nH]c2ccc(-c3nc(N)no3)cc12
InChIKey: AZPGZTOVCHWLMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 243.27, ALogP 1.3, HBA 5, HBD 3, PSA 106.75, QED 0.64
Compound (SMILES): Oc1cccc(C23CCN(CC4CC4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: JUOSJPCGOWDYLK-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 180.2 nM (pChEMBL 6.739999771118164)
Descriptors: MW 358.49, ALogP 4.59, HBA 2, HBD 2, PSA 39.26, QED 0.72
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: ZKPIBBFZVZLIIO-IBGZPJMESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 482.64, ALogP 2.9, HBA 7, HBD 3, PSA 90.46, QED 0.36
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2)N1
InChIKey: UDTSPKADQGPZFS-VURMDHGXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to human carbonic anhydrase 2 by surface plasmon resonance spectrometry
Measurement: Kd > 2000000 nM (pChEMBL 2.6989998817443848)
Descriptors: MW 188.19, ALogP 0.87, HBA 2, HBD 2, PSA 58.2, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2cnc(Cc3ccc(F)c(F)c3)o2)cc1
InChIKey: JTYWSBQBWKKARJ-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 590.65, ALogP 5.27, HBA 7, HBD 3, PSA 117.35, QED 0.17
Compound (SMILES): Cc1ncc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)o1
InChIKey: UVYUVBIJSWVUHE-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 478.57, ALogP 3.71, HBA 7, HBD 3, PSA 117.35, QED 0.3
Compound (SMILES): O=c1cc(-c2cccnc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: CCDAXHSDQCUZEE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 406.53, ALogP 5.28, HBA 5, HBD 0, PSA 55.57, QED 0.45
Compound (SMILES): O=C(N/N=C/c1ccc(-c2ccccc2[N+](=O)[O-])o1)c1ccccc1O
InChIKey: WHMJADPNRBXQGY-YBFXNURJSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 351.32, ALogP 3.32, HBA 6, HBD 2, PSA 117.97, QED 0.42
Compound (SMILES): NCCc1c[nH]c2ccc(CCc3nc(Cc4ccccc4)no3)cc12
InChIKey: SCFZGOGBRPRNPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 346.43, ALogP 3.43, HBA 4, HBD 2, PSA 80.73, QED 0.54
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: PINMZOXVOLYEEJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 411.59, ALogP 6.27, HBA 4, HBD 0, PSA 42.68, QED 0.46
Compound (SMILES): CCCCCCCCCCCCNc1nnc(S)s1
InChIKey: AKBYHAYPWDTSCH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 301.53, ALogP 5.16, HBA 5, HBD 2, PSA 37.81, QED 0.41
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(-c4ccc(NS(C)(=O)=O)cc4)no3)cc12
InChIKey: YIRZCLCPNKBHHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 439.54, ALogP 3.28, HBA 6, HBD 2, PSA 104.12, QED 0.44
Compound (SMILES): Cc1c(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc2c1=O
InChIKey: RFUIYSLMVBVREF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 435.56, ALogP 5.16, HBA 5, HBD 1, PSA 62.91, QED 0.47
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(n4c(O)nc5ccccc54)CC3)cc12
InChIKey: VQTYANOITYVNNB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 537.66, ALogP 6.79, HBA 7, HBD 1, PSA 80.73, QED 0.2
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccccc1)C(=O)N1CCCC1
InChIKey: RIKBZUAXWWQCJZ-LBPRGKRZSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 377.5, ALogP 2.18, HBA 6, HBD 3, PSA 87.22, QED 0.55
Compound (SMILES): O=C(O)c1cc(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc12
InChIKey: FUXXJJQOQDOBAU-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 343.36, ALogP 5.41, HBA 2, HBD 1, PSA 50.19, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(F)cc2c1O
InChIKey: LJVUOPAVNMTLSO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition measurement of orotate formation from radiolabeled dihydroorotate, using partially purified DHODase isolated from human liver.
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 329.37, ALogP 5.72, HBA 2, HBD 1, PSA 33.12, QED 0.51
Compound (SMILES): Cc1nc(-c2ccc(S(=O)(=O)Nc3ccc(CCNC[C@H](O)c4cccnc4)cc3)cc2)co1
InChIKey: MZHAYCRBGOSXAA-VWLOTQADSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: In vitro efficacy at beta-3 adrenoceptors, quantified by measuring intracellular cAMP.
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 478.57, ALogP 3.71, HBA 7, HBD 3, PSA 117.35, QED 0.3
Compound (SMILES): CN(CC(=O)c1ccc(OCC(=O)O)c(OCC(=O)O)c1)C(=O)c1ccc(C(=N)N)cc1
InChIKey: ZCCMELPMDDSRHL-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of platelet aggregation
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.41, ALogP 0.85, HBA 7, HBD 4, PSA 180.31, QED 0.22
Compound (SMILES): N=C(N)c1ccc(N2CCN(C3CCN(CC(=O)O)CC3)CC2)cc1
InChIKey: QGEGSJUSWLLZLH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of glycoprotein IIb/III and platelet aggregation in human platelet rich plasma
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 345.45, ALogP 0.64, HBA 5, HBD 3, PSA 96.89, QED 0.54
Compound (SMILES): O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: LSHVYAFMTMFKBA-TZIWHRDSSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of polymerization in wild type HIV-1 RT with poly rC/dG12-18 template primer and [3H]dGTP
Measurement: IC50 = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 442.38, ALogP 2.53, HBA 10, HBD 7, PSA 177.14, QED 0.24
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccc(O)cc2)N1
InChIKey: UPDDIBZITPTASO-YVMONPNESA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by ELISA
Measurement: IC50 = 13700 nM (pChEMBL 4.860000133514404)
Descriptors: MW 204.19, ALogP 0.57, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)cc(OC)c1O
InChIKey: JAYZCPRQQOZLMY-ZZXKWVIFSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 367.36, ALogP 3.53, HBA 6, HBD 3, PSA 109.11, QED 0.63
Compound (SMILES): COc1cc(/C=C/c2ccc3ccc(C(=O)O)c(O)c3n2)ccc1O
InChIKey: VGDDVPRZPRKBFZ-QHHAFSJGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 Integrase in 3'-end- processing
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 337.33, ALogP 3.52, HBA 5, HBD 3, PSA 99.88, QED 0.67
Compound (SMILES): Cc1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: SHOHIXCIFBPUAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: HIV integrase inhibitory potency was evaluated as IC50 on 3' processing of target DNA.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 203.2, ALogP 1.95, HBA 3, HBD 2, PSA 70.42, QED 0.74
Compound (SMILES): COc1ccc(-c2cc(=O)c3cc(OCCCCCCN4CCC(O)CC4)ccc3o2)cc1
InChIKey: SBRZBEXACNXDPV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 451.56, ALogP 4.86, HBA 6, HBD 1, PSA 72.14, QED 0.44
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(N)no3)cc12
InChIKey: GJLPUJJLZFRDTA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding activity against 5-hydroxytryptamine 2C receptor from pig cortex membrane using [3H]mesulergine as radioligand.
Measurement: IC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.35, ALogP 1.83, HBA 5, HBD 2, PSA 83.97, QED 0.75
Compound (SMILES): O=C(NCc1cccc2ccccc12)Nc1nnc(S)s1
InChIKey: CIRQLPIHICIABR-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 316.41, ALogP 3.3, HBA 5, HBD 3, PSA 66.91, QED 0.51
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)cc2)CC2CCC1N2C/C=C\I
InChIKey: NHXMCNVSIJECMD-MBXJOHMKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory constant towards reuptake of [125I]-13 from dopamine transporter in rat striatal membranes
Measurement: Ki = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 445.73, ALogP 4.4, HBA 3, HBD 0, PSA 29.54, QED 0.51
Compound (SMILES): Cc1noc(Cc2ccc3[nH]cc(CCN(C)C)c3c2)n1
InChIKey: PBIQSWDDDJWZKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Sus scrofa
UniProt: P79400
Assay: Displacement of radioligand [3H]5-HT binding to 5-hydroxytryptamine 1D receptor in pig caudate membrane
Measurement: IC50 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 284.36, ALogP 2.55, HBA 4, HBD 1, PSA 57.95, QED 0.78
Compound (SMILES): CC(=O)N1c2ncccc2C(=O)N(C)c2cccnc21
InChIKey: FMGPQXDOHWJDCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 15300 nM (pChEMBL 4.820000171661377)
Descriptors: MW 268.28, ALogP 1.75, HBA 4, HBD 0, PSA 66.4, QED 0.73
Compound (SMILES): CN1C(=O)c2cccnc2N(C(C)(C)C)c2ncccc21
InChIKey: CNQFYBOQUAUFJV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 282.35, ALogP 3, HBA 4, HBD 0, PSA 49.33, QED 0.75
Compound (SMILES): CCCN1c2ncccc2C(=O)N(C)c2cccnc21
InChIKey: BIMVPHVSJNJGOR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro inhibitory activity against human immunodeficiency virus type 1 (HIV-1) reverse transcriptase (RT)
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 268.32, ALogP 2.61, HBA 4, HBD 0, PSA 49.33, QED 0.84
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: VCYLVMUSUVMOGL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 427.59, ALogP 5.24, HBA 5, HBD 1, PSA 62.91, QED 0.55
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCNCC3c3ncccn3)cc12
InChIKey: IMSBLSSUHKSGTN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 1630 nM (pChEMBL 5.789999961853027)
Descriptors: MW 484.6, ALogP 4.84, HBA 7, HBD 1, PSA 80.49, QED 0.32
Compound (SMILES): CN1CCC2(c3cccc(O)c3)Cc3nc4ccccc4cc3C1C2
InChIKey: JNYHIUUHNNPPEZ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 330.43, ALogP 4.2, HBA 3, HBD 1, PSA 36.36, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCCCN3CCC(O)CC3)c12
InChIKey: GPKJUEQFPWFURK-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 116 nM (pChEMBL 6.940000057220459)
Descriptors: MW 421.54, ALogP 4.86, HBA 5, HBD 1, PSA 62.91, QED 0.5
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCC3)cc12
InChIKey: CQUBQMZYVNPVPN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 405.54, ALogP 5.89, HBA 4, HBD 0, PSA 42.68, QED 0.42
Compound (SMILES): O=C(O)c1ccc2ccc(/C=C/c3ccc(O)c(O)c3)nc2c1O
InChIKey: XQDVWYSATRRSMJ-ORCRQEGFSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 323.3, ALogP 3.22, HBA 5, HBD 4, PSA 110.88, QED 0.55
Compound (SMILES): CN(CC(CCN1CCC2(CC1)OCc1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: PAJATZREFKABGD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 523.5, ALogP 6.76, HBA 3, HBD 0, PSA 32.78, QED 0.34
Compound (SMILES): N=C(N)NCc1cccc(I)c1
InChIKey: PDWUPXJEEYOOTR-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 275.09, ALogP 1.27, HBA 1, HBD 3, PSA 61.9, QED 0.43
Compound (SMILES): NCCCCC1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O
InChIKey: JRLQLROSYZTZII-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Apparent binding constant against bovine trypsin
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 397.27, ALogP 0.88, HBA 4, HBD 4, PSA 113.32, QED 0.44
Compound (SMILES): Oc1cccc(C23CCN(Cc4ccccc4)C(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: IHXDASKFODJFGQ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1.
Measurement: IC50 = 508.2 nM (pChEMBL 6.289999961853027)
Descriptors: MW 394.52, ALogP 5.38, HBA 2, HBD 2, PSA 39.26, QED 0.49
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCN3CCC(O)CC3)c12
InChIKey: ROUAURUVDJAXOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 379.46, ALogP 3.69, HBA 5, HBD 1, PSA 62.91, QED 0.66
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCN3CCC(O)CC3)c12
InChIKey: NIXHGJLLEYNHAV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 393.48, ALogP 4.08, HBA 5, HBD 1, PSA 62.91, QED 0.61
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCCCCC3)cc12
InChIKey: YRWAQBPKMXQEMV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Potency at the sigma binding site was determined in radioligand
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 419.57, ALogP 6.28, HBA 4, HBD 0, PSA 42.68, QED 0.38
Compound (SMILES): O=C1NC(=O)/C(=C/c2cccc(O)c2)N1
InChIKey: HZAHUPKFCIYWHZ-YVMONPNESA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 204.19, ALogP 0.57, HBA 3, HBD 3, PSA 78.43, QED 0.46
Compound (SMILES): CC1(C)SSC(C)(C)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: MCMMCRYPQBNCPH-XWVZOOPGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity to delta opioid receptor (unknown origin) by radioligand displacement assay
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 645.8, ALogP 1.11, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): CC1(C)SSC[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)O
InChIKey: BLNPATOSLCUUSL-XSDIEEQYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against opioid receptor mu in guinea pig brain homogenates, using [3H]DAMGO as radioligand.
Measurement: Ki = 107 nM (pChEMBL 6.96999979019165)
Descriptors: MW 560.7, ALogP 1.22, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCNC2(c3ccccc3)OC(=O)c3ccccc32)cc1
InChIKey: DAJOKVSLVAAJLL-UHFFFAOYSA-N
Target: Neurotensin receptor type 1 (SINGLE PROTEIN), Mus musculus
UniProt: O88319
Assay: Inhibitory concentration required for the displacement of [3H]NT from neurotensin receptor in mouse; value ranges from 4-6 uM
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 422.51, ALogP 2.93, HBA 5, HBD 2, PSA 84.5, QED 0.45
Compound (SMILES): CC(C)(C)C12COC(c3ccc(N=C=S)cc3)(OC1)OC2
InChIKey: YQBOEEPCDKMJBG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit gamma-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23574
Assay: Apparent affinity by displacement of preincubated [35S]TBPS from rat cortical homogenates at 60 nM
Measurement: Kd = 72.2 nM (pChEMBL 7.139999866485596)
Descriptors: MW 305.4, ALogP 3.64, HBA 5, HBD 0, PSA 40.05, QED 0.62
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1c(F)c(F)c(F)c(F)c1F)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: OHBSIIOTSUMCLG-NSHDSACASA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 559.55, ALogP 3, HBA 8, HBD 3, PSA 103.35, QED 0.14
Compound (SMILES): Cc1onc(-c2ccccc2)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: UWYHMGVUTGAWSP-JKIFEVAISA-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 401.44, ALogP 1.9, HBA 6, HBD 2, PSA 112.74, QED 0.75
Compound (SMILES): CCCC1(c2ccccc2)NC(=O)NC1=O
InChIKey: NLEOJRZVVDXEBJ-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 218.26, ALogP 1.52, HBA 2, HBD 2, PSA 58.2, QED 0.76