lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(CC)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: JXVITMYIYWIDCJ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 742.96, ALogP 8.21, HBA 9, HBD 1, PSA 127.67, QED 0.11
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCC[C@](CC[N+]34CCC(c5ccccc5)(CC3)CC4)(c3ccc(Cl)c(Cl)c3)C2)c1.[Cl-]
InChIKey: NQHFSECYQAQZBN-LSYPWIJNSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 620.69, ALogP 8.23, HBA 2, HBD 0, PSA 29.54, QED 0.23
Compound (SMILES): CN(CC(CCN1CCC2(CC1)NCCc1ccccc12)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: JVIZOQMXVALTOM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 536.55, ALogP 6.38, HBA 3, HBD 1, PSA 35.58, QED 0.38
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(=O)C(c2ccccc2)c2ccccc2)cc1
InChIKey: YFGFVMIVJMMSMA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 676.91, ALogP 8.22, HBA 7, HBD 1, PSA 93.95, QED 0.15
Compound (SMILES): N=C(N)NCCCC1NC(=O)CNC(=O)c2cc(ccc2CBr)NC1=O
InChIKey: AXIZPWCKLXZUBT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Apparent binding constant against bovine trypsin
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 425.29, ALogP 0.01, HBA 4, HBD 6, PSA 149.2, QED 0.17
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(=O)CCCC)cc3c2=O)cc1
InChIKey: GRTCPOGLIHSLOB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 785.04, ALogP 9.26, HBA 9, HBD 1, PSA 127.67, QED 0.09
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-c3nc(Cc4ccccc4)no3)cc12
InChIKey: PGGBQIXTFVYDAU-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 346.43, ALogP 3.91, HBA 4, HBD 1, PSA 57.95, QED 0.57
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(-c3nc(N)no3)cc12
InChIKey: UEGSNYPIMRRODQ-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 271.32, ALogP 1.9, HBA 5, HBD 2, PSA 83.97, QED 0.76
Compound (SMILES): O=c1cc(-c2ccccc2)oc2ccc(OCCCCCCN3CCC(O)(c4ccc(Cl)cc4)CC3)cc12
InChIKey: NWIUHJOQNRALHQ-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 = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 532.08, ALogP 7.04, HBA 5, HBD 1, PSA 62.91, QED 0.22
Compound (SMILES): NCCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: CTQGVUFBEMLQKE-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 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 337.42, ALogP 4.36, HBA 4, HBD 1, PSA 65.46, QED 0.62
Compound (SMILES): CCCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: UTPVRHPOLWVLOE-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 = 66.6 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.58, ALogP 6.15, HBA 2, HBD 2, PSA 39.26, QED 0.47
Compound (SMILES): CCCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: XLGJTNDMPQXWQX-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 = 70.6 nM (pChEMBL 7.150000095367432)
Descriptors: MW 388.56, ALogP 5.76, HBA 2, HBD 2, PSA 39.26, QED 0.53
Compound (SMILES): O=C(O[C@@H]1C[C@](OC(=O)c2cc(O)c(O)c(O)c2)(C(=O)O)C[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: JQVXKQDWMIXILH-ZVLUUUFJSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 800.59, ALogP 1.6, HBA 21, HBD 13, PSA 385.26, QED 0.06
Compound (SMILES): CCOC(OCC)P(=O)(O)CCCN
InChIKey: QIIVUOWTHWIXFO-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 225.22, ALogP 0.96, HBA 4, HBD 2, PSA 81.78, QED 0.47
Compound (SMILES): CN1C2CCC1CC(NC(=O)c1n[nH]c3ccccc13)C2
InChIKey: PCQJPTSZYKYPDE-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 = 4.266 nM (pChEMBL 8.369999885559082)
Descriptors: MW 284.36, ALogP 1.92, HBA 3, HBD 2, PSA 61.02, QED 0.89
Compound (SMILES): CNC(=O)[C@H](Cc1c(F)c(F)c(F)c(F)c1F)NC(=O)Nc1nnc(S)s1
InChIKey: HZAXNPDJVFUGDS-BYPYZUCNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 427.38, ALogP 2, HBA 6, HBD 4, PSA 96.01, QED 0.19
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cccc(OCCCCCN3CCC(O)CC3)c12
InChIKey: AUSXRTGVWVREMJ-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 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 407.51, ALogP 4.47, HBA 5, HBD 1, PSA 62.91, QED 0.56
Compound (SMILES): O=C(Nc1nnc(S)s1)N[C@@H](Cc1ccc(F)cc1)C(=O)N1CCN(c2ccccn2)CC1
InChIKey: NFXJRNUPKGYOFE-INIZCTEOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 487.59, ALogP 2.44, HBA 8, HBD 3, PSA 103.35, QED 0.36
Compound (SMILES): CC1CS(=O)(=O)CCN1/N=C/c1ccc([N+](=O)[O-])o1
InChIKey: ARFHIAQFJWUCFH-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL/GroES expressed in Escherichia coli DH5alpha/BL21 (DE3) assessed as inhibition of denatured MDH refolding preincubated for 10 mins followed by ATP addition measured after 20 to 40 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.3, ALogP 0.64, HBA 7, HBD 0, PSA 106.02, QED 0.46
Compound (SMILES): CCOC(=O)Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2c1=O
InChIKey: YOZIDDRDUVWGBY-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 410.82, ALogP 2.26, HBA 8, HBD 0, PSA 96.08, QED 0.38
Compound (SMILES): Cn1c(=O)nc2n(-c3cccc4ccccc34)c3ccccc3nc-2c1=O
InChIKey: KZTIJQTVMZTPHL-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 354.37, ALogP 2.74, HBA 6, HBD 0, PSA 69.78, QED 0.43
Compound (SMILES): O=C(Nc1ccc(F)cc1)Nc1nnc(S)s1
InChIKey: RVFUBAXCKZOYOU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibitory concentration against Matrix metalloprotease-3
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 270.31, ALogP 2.61, HBA 5, HBD 3, PSA 66.91, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)Nc2nnc(S)s2)cc1
InChIKey: XTEMUHHTESGVEO-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 282.35, ALogP 2.48, HBA 6, HBD 3, PSA 76.14, QED 0.6
Compound (SMILES): Cc1c(-c2ccccc2)oc2ccc(OCCC/C=C/CN3CCC(O)CC3)cc2c1=O
InChIKey: CKLFEYSBTIDHIS-FARCUNLSSA-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 = 99 nM (pChEMBL 7)
Descriptors: MW 433.55, ALogP 4.94, HBA 5, HBD 1, PSA 62.91, QED 0.4
Compound (SMILES): CCN(CC)c1ccc(/C=C2\NC(=O)NC2=O)cc1
InChIKey: QSFFDFDTLWXQFV-XFXZXTDPSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of recombinant GSK3-beta by ELISA
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 259.31, ALogP 1.71, HBA 3, HBD 2, PSA 61.44, QED 0.64
Compound (SMILES): CN(CCCCCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1)Cc1ccccc1
InChIKey: XXTUDZIPHKNILV-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 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 441.57, ALogP 6.53, HBA 4, HBD 0, PSA 42.68, QED 0.25
Compound (SMILES): Sc1nnc(Nc2ccccc2)s1
InChIKey: BOJLJKMUGYYKCZ-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 209.3, ALogP 2.57, HBA 5, HBD 2, PSA 37.81, QED 0.75
Compound (SMILES): O=c1cc(-c2cccc(F)c2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: XPPJXWWWTLEKQE-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 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 439.53, ALogP 5, HBA 5, HBD 1, PSA 62.91, QED 0.48
Compound (SMILES): Cn1c(=O)nc2n(-c3ccccc3)c3ccccc3nc-2c1=O
InChIKey: KWVXVHQTNVCHDH-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 304.31, ALogP 1.58, HBA 6, HBD 0, PSA 69.78, QED 0.5
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(C)=O)cc3c2=O)cc1
InChIKey: IZEAVCQFOKRGSQ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 742.96, ALogP 8.09, HBA 9, HBD 1, PSA 127.67, QED 0.11
Compound (SMILES): CCCCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIKey: LJPWCUGCUMKLIH-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 610.85, ALogP 7.58, HBA 8, HBD 1, PSA 103.18, QED 0.16
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)nc2ncccc2c1C(=O)O
InChIKey: CZHPPQDMCNLWTO-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 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 358.37, ALogP 5.11, HBA 3, HBD 1, PSA 63.08, QED 0.55
Compound (SMILES): CS(=O)(=O)Nc1ccc(Cc2noc(Cc3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: SORYYVCYBRVPBK-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 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 425.51, ALogP 2.61, HBA 6, HBD 3, PSA 126.9, QED 0.4
Compound (SMILES): CC(=O)Nc1ccc(Cc2noc(Cc3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: OOLWBBTZIFDOEN-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 389.46, ALogP 3.19, HBA 5, HBD 3, PSA 109.83, QED 0.45
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: LWFWZRANSFAJDR-JSGCOSHPSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Activation of human PEPT1 expressed in MDCK cells
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 303.36, ALogP 1.26, HBA 3, HBD 4, PSA 108.21, QED 0.64
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChIKey: TYYLDKGBCJGJGW-WMZOPIPTSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Binding affinity to human PEPT1 assessed as inhibition of [14C]Gly-Sar uptake in MDCK cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 367.4, ALogP 1.56, HBA 4, HBD 5, PSA 128.44, QED 0.43
Compound (SMILES): CCCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: XPCLUWISULHCPB-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 = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 374.53, ALogP 5.37, HBA 2, HBD 2, PSA 39.26, QED 0.59
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCCc3nc(Cc4ccccc4)no3)cc12
InChIKey: AGJHDCCFMOEMSS-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 388.52, ALogP 4.42, HBA 4, HBD 1, PSA 57.95, QED 0.46
Compound (SMILES): CN(C)CCCOc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: ZYNLWVKBNSEHTK-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 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 323.39, ALogP 3.79, HBA 4, HBD 0, PSA 42.68, QED 0.65
Compound (SMILES): O=c1cc(-c2cccc(Cl)c2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: SLVDSHANYGRJLH-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 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 455.98, ALogP 5.51, HBA 5, HBD 1, PSA 62.91, QED 0.43
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
InChIKey: VQLPLYSROCPWFF-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]-diprenorphine from human kappa opioid receptor expressed in CHO cell membranes incubated for 1 hr by competition radioligand binding assay
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CCOC(=O)Cn1c(=O)nc2n(-c3cc(Cl)cc(Cl)c3)c3ccccc3nc-2c1=O
InChIKey: PTJZKMICSYYFNC-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 445.26, ALogP 2.92, HBA 8, HBD 0, PSA 96.08, QED 0.35
Compound (SMILES): CCN1CCN(C)C[C@H](NC(=O)c2cc(Cl)c(NC)nc2OC)C1
InChIKey: UXEPXLWCTJUUTO-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]- spiperone binding to rat brain Dopamine receptor D2
Measurement: IC50 = 202 nM (pChEMBL 6.699999809265137)
Descriptors: MW 355.87, ALogP 1.15, HBA 6, HBD 2, PSA 69.73, QED 0.83
Compound (SMILES): COc1ccc(/C=C2\NC(=O)NC2=O)c(OC)c1
InChIKey: QWZOWAQJPHWMTR-UITAMQMPSA-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 248.24, ALogP 0.88, HBA 4, HBD 2, PSA 76.66, QED 0.61
Compound (SMILES): O=C(NCCc1ccccc1)Nc1nnc(S)s1
InChIKey: KDJQHAIUPWKKAB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity for matrix metalloprotease-3
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 280.38, ALogP 2.19, HBA 5, HBD 3, PSA 66.91, QED 0.59
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCc3nc(Cc4ccccc4)no3)cc12
InChIKey: KYUWHJMADOFUBT-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 374.49, ALogP 4.03, HBA 4, HBD 1, PSA 57.95, QED 0.51
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3nc(Cc4ccc(NS(C)(=O)=O)cc4)no3)cc12
InChIKey: RLRTXTNPUBQHCW-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 453.57, ALogP 3.21, HBA 6, HBD 2, PSA 104.12, QED 0.4
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(=O)c4cccs4)cc3c2=O)cc1
InChIKey: LVCBQIHAAFZRFY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 811.06, ALogP 9.45, HBA 10, HBD 1, PSA 127.67, QED 0.1
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(Cc4ccccc4)C(=O)c4ccccc4)cc3c2=O)cc1
InChIKey: COHIQUMUMWMOJY-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 805.04, ALogP 9.39, HBA 9, HBD 1, PSA 127.67, QED 0.1
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CCN3CCC4(CC3)c3ccccc3C[S+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: LHMWCFQUSQQLNY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 653.72, ALogP 7.53, HBA 4, HBD 0, PSA 55.84, QED 0.24
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CCN3CCC4(CC3)NC(=O)Cc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: IGQDYUQVXOOQQK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 648.68, ALogP 6.94, HBA 4, HBD 1, PSA 61.88, QED 0.29
Compound (SMILES): O=C(O)Cn1c(=O)nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c1=O
InChIKey: WUBFLJPTAZVXAW-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 484.31, ALogP 3.17, HBA 7, HBD 1, PSA 107.08, QED 0.35
Compound (SMILES): COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1
InChIKey: DUGOZIWVEXMGBE-STQMWFEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): CCCCCCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: SXTLDMNRUOLZME-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 358.53, ALogP 5.02, HBA 3, HBD 0, PSA 50.27, QED 0.41
Compound (SMILES): CCCCCCCCCN1C(=O)CCC(CC)(c2ccncc2)C1=O
InChIKey: UKFMQDIPIHONSO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory activity against human placental cytochrome P450 19A1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 344.5, ALogP 4.63, HBA 3, HBD 0, PSA 50.27, QED 0.46
Compound (SMILES): COc1ccc2cc(O)c(C(=O)N/N=C/c3ccc(-c4cc(C(F)(F)F)nn4C)s3)cc2c1
InChIKey: ZEAMHWQBWWEWSJ-KBKYJPHKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 474.46, ALogP 4.8, HBA 7, HBD 2, PSA 88.74, QED 0.32
Compound (SMILES): COc1cc(OC)cc(C(=O)N/N=C/c2ccc(C(=O)O)o2)c1
InChIKey: RUWSMWMQFRGPQL-LZYBPNLTSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 318.29, ALogP 1.76, HBA 6, HBD 2, PSA 110.36, QED 0.62
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(CCc3nc(N)no3)cc12
InChIKey: CVSXIEGQYNXATH-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 299.38, ALogP 2.02, HBA 5, HBD 2, PSA 83.97, QED 0.73
Compound (SMILES): CCCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: NFMMEMGJUAQARN-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 = 72.4 nM (pChEMBL 7.139999866485596)
Descriptors: MW 360.5, ALogP 4.98, HBA 2, HBD 2, PSA 39.26, QED 0.69
Compound (SMILES): CCCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: ULNJFMBVWYIMOV-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 = 299.6 nM (pChEMBL 6.519999980926514)
Descriptors: MW 346.47, ALogP 4.59, HBA 2, HBD 2, PSA 39.26, QED 0.73
Compound (SMILES): CCN1CCC2(c3cccc(O)c3)CC1Cc1[nH]c3ccccc3c12
InChIKey: DSOVZCSZPXGAMI-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 = 1261 nM (pChEMBL 5.900000095367432)
Descriptors: MW 332.45, ALogP 4.2, HBA 2, HBD 2, PSA 39.26, QED 0.74
Compound (SMILES): C=C(C[C@@H](N)C(=O)O)C(=O)O
InChIKey: RCCMXKJGURLWPB-SCSAIBSYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Inactive
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 159.14, ALogP -0.57, HBA 3, HBD 3, PSA 100.62, QED 0.48
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3F)cc2)[nH]c2ncnc-2c1C(=O)O
InChIKey: OFCYZVMXXDRSCK-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 347.35, ALogP 4.39, HBA 3, HBD 2, PSA 78.87, QED 0.58
Compound (SMILES): Cc1c(-c2ccc(Oc3ccccc3)cc2)nc2ccc(F)cc2c1C(=O)O
InChIKey: ODILYAYKQDDXJJ-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 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 373.38, ALogP 5.84, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): Cn1c(=O)nc2n(-c3cc[n+](C)cc3)c3ccccc3nc-2c1=O
InChIKey: GULRJNZBMXTKFC-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 320.33, ALogP 0.41, HBA 6, HBD 0, PSA 73.66, QED 0.38
Compound (SMILES): CS(=O)(=O)OCCCCOS(C)(=O)=O
InChIKey: COVZYZSDYWQREU-UHFFFAOYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 246.31, ALogP -0.28, HBA 6, HBD 0, PSA 86.74, QED 0.45
Compound (SMILES): CCOC(=O)Cn1c(=O)nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c1=O
InChIKey: AEPBBLXFTYMALN-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 512.37, ALogP 3.65, HBA 8, HBD 0, PSA 96.08, QED 0.24
Compound (SMILES): NC1(C(=O)O)CC2CC1C2C(=O)O
InChIKey: JCGJEPFYMOHIDP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31423
Assay: Stimulation of [3H]phosphatidylinositol accumulation by rat Metabotropic glutamate receptor 4 co-expressed with Gqi9 protein in HEK 293 cells; Active
Measurement: EC50 < 100000 nM (pChEMBL 4)
Descriptors: MW 185.18, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(-c3ccc(Cl)cc3)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: LMBUVLYRPQGNTA-UHFFFAOYSA-M
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 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 391.83, ALogP 6.37, HBA 2, HBD 1, PSA 50.19, QED 0.44
Compound (SMILES): Cn1c(=O)nc2n(-c3cccc4cc5ccccc5cc34)c3ccccc3nc-2c1=O
InChIKey: VLNSXBWEWLDIIM-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 404.43, ALogP 3.89, HBA 6, HBD 0, PSA 69.78, QED 0.39
Compound (SMILES): c1ccc(-c2cc[nH]n2)cc1
InChIKey: OEDUIFSDODUDRK-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 144.18, ALogP 2.08, HBA 1, HBD 1, PSA 28.68, QED 0.65
Compound (SMILES): NC(=O)n1ccc(-c2ccc(Oc3ccc(F)cc3F)cc2)n1
InChIKey: OYOZIANRHNFTPI-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 315.28, ALogP 3.55, HBA 4, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): NC(=O)n1ccc(-c2ccc(Oc3ccc([N+](=O)[O-])cc3)cc2)n1
InChIKey: TXAVIYCBJUQLRV-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 324.3, ALogP 3.18, HBA 6, HBD 1, PSA 113.28, QED 0.58
Compound (SMILES): C[C@@](N)(C(=O)O)[C@H]1C[C@@H]1C(=O)O
InChIKey: KFACHLANPCGTFI-FVSJBQLASA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibitory activity against Metabotropic glutamate receptor 2 in the rat HEK 293 cells.
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 173.17, ALogP -0.49, HBA 3, HBD 3, PSA 100.62, QED 0.53
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1C[C@@H](NC(=O)c1ccccc1)C2
InChIKey: WDPFEPSDGHQGPI-FLPIEVNYSA-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 = 158.1 nM (pChEMBL 6.800000190734863)
Descriptors: MW 350.46, ALogP 3.32, HBA 3, HBD 2, PSA 52.57, QED 0.89
Compound (SMILES): O=c1cc(C2CCCCC2)oc2ccc(OCCCCCN3CCC(O)CC3)cc12
InChIKey: DHWCLSSOUOPVES-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 = 217 nM (pChEMBL 6.659999847412109)
Descriptors: MW 413.56, ALogP 4.85, HBA 5, HBD 1, PSA 62.91, QED 0.63
Compound (SMILES): O=c1cc(C2CCCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: OLDFLCQPXMVTBT-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 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 413.56, ALogP 4.85, HBA 5, HBD 1, PSA 62.91, QED 0.6
Compound (SMILES): Oc1cccc(C23CCNC(Cc4[nH]c5ccccc5c42)C3)c1
InChIKey: RVVJNSINJRWUTI-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 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 304.39, ALogP 3.47, HBA 2, HBD 3, PSA 48.05, QED 0.64
Compound (SMILES): O=c1cc(C2CCC2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: CTUFOSUSILTDOK-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 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 399.53, ALogP 4.46, HBA 5, HBD 1, PSA 62.91, QED 0.63
Compound (SMILES): Cc1c(-c2cccc(Oc3ccccc3)c2)nc2ccc(F)cc2c1C(=O)O
InChIKey: HZRPNXITDPVZMM-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 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 373.38, ALogP 5.84, HBA 3, HBD 1, PSA 59.42, QED 0.49
Compound (SMILES): CC1c2ccccc2Oc2cccc([C@@](N)(C(=O)O)[C@H]3C[C@@H]3C(=O)O)c21
InChIKey: KJYYHPYHZVZSCP-VYWHDCRJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Inhibitory activity against human Metabotropic glutamate receptor 2
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 353.37, ALogP 2.9, HBA 4, HBD 3, PSA 109.85, QED 0.78
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H](CN1CCCC1)c1cccc(N=C=S)c1
InChIKey: BNAKCEFXXMHXDQ-OAQYLSRUSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 448.42, ALogP 5.57, HBA 4, HBD 0, PSA 35.91, QED 0.41
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC1C[C@@H](NC(=O)Cc1ccccc1)C2
InChIKey: IRLRCXSDYSNISD-RZFJCUDFSA-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 = 119.1 nM (pChEMBL 6.920000076293945)
Descriptors: MW 364.49, ALogP 3.25, HBA 3, HBD 2, PSA 52.57, QED 0.88
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: NQIHMZLGCZNZBN-PXNSSMCTSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 390.44, ALogP 2.33, HBA 3, HBD 5, PSA 124, QED 0.33
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIKey: PWIQCLSQVQBOQV-AAEUAGOBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARgamma receptor expressed in Saccharomyces cerevisiae AH109 co-transfected with mouse CBP assessed as inhibition of rosiglitazone-induced LBD-CBP interaction by alpha-galactosidase based yeast two hybrid assay
Measurement: IC50 = 8670 nM (pChEMBL 5.059999942779541)
Descriptors: MW 333.34, ALogP 0.47, HBA 4, HBD 5, PSA 145.51, QED 0.47
Compound (SMILES): O=c1cc(-c2ccncc2)oc2ccc(OCCCCCCN3CCC(O)CC3)cc12
InChIKey: GPVSHWFCGTYUGK-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 = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.53, ALogP 4.25, HBA 6, HBD 1, PSA 75.8, QED 0.52
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cc2ccccc2cc1O
InChIKey: FPDXWPXJSZREMK-RQZCQDPDSA-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 325.28, ALogP 2.81, HBA 6, HBD 2, PSA 117.97, QED 0.43
Compound (SMILES): Cn1cncc1[C@@](N)(c1ccc(Cl)cc1)c1ccc2c(c1)c(-c1cccc(Cl)c1)cc(=O)n2C
InChIKey: PLHJCIYEEKOWNM-HHHXNRCGSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibitory concentration against farnesyltransferase was determined
Measurement: IC50 = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 489.41, ALogP 5.5, HBA 5, HBD 1, PSA 65.84, QED 0.36
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2cc(CC(C)C)sc2S(=O)(=O)NC(=O)OCCC2CCCC2)cc1
InChIKey: ULSVZBGYYORWSZ-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 622.86, ALogP 7.58, HBA 8, HBD 1, PSA 103.18, QED 0.18
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2c(CCC)nc3ccc(N(CC)C(=O)c4cccs4)cc3c2=O)cc1
InChIKey: NBTAOBIVHRBVOB-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Binding affinity at Angiotensin II receptor, type 2 in pig uterus myometrial membranes by [125I]-Ang II displacement.
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 748.99, ALogP 8.27, HBA 10, HBD 1, PSA 127.67, QED 0.11
Compound (SMILES): O=C(O)Cn1c(=O)nc2n(-c3ccc(Cl)cc3)c3ccccc3nc-2c1=O
InChIKey: HEZUZUXEXVLWDU-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 382.76, ALogP 1.79, HBA 7, HBD 1, PSA 107.08, QED 0.54
Compound (SMILES): Cc1c(-c2ccc(-c3ccccc3)cc2)nc2ccc(C(F)(F)F)cc2c1C(=O)O
InChIKey: GCAWYZFSCFHJHM-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 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 407.39, ALogP 6.59, HBA 2, HBD 1, PSA 50.19, QED 0.42
Compound (SMILES): CC1(C)OCC2(CN3CCC2CC3)O1
InChIKey: SKIHOOFFVUKSNN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M1 in guinea pig cerebral cortex using (-)-[3H]-QNB as radioligand
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 197.28, ALogP 1.23, HBA 3, HBD 0, PSA 21.7, QED 0.58
Compound (SMILES): C1OCC2(CN3CCC2CC3)O1
InChIKey: UFKMZGGTOQBHQL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M1 in guinea pig cerebral cortex using (-)-[3H]-QNB as radioligand
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 169.22, ALogP 0.46, HBA 3, HBD 0, PSA 21.7, QED 0.53
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@@H]1CCCCO1
InChIKey: DTGCWKSRSZRKRD-QWHCGFSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 234.29, ALogP 2.51, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CNC(=O)c1ccc(-c2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: UYWUGXNJCFVCQO-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 361.41, ALogP 2.75, HBA 5, HBD 3, PSA 109.83, QED 0.51
Compound (SMILES): CNS(=O)(=O)c1ccc(Cc2noc(-c3ccc4[nH]cc(CCN)c4c3)n2)cc1
InChIKey: RYTUHJYSYWUTTQ-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 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 411.49, ALogP 2.22, HBA 6, HBD 3, PSA 126.9, QED 0.43
Compound (SMILES): O=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1cccc([N+](=O)[O-])c1
InChIKey: SUPOWFAECZKOCS-NTUHNPAUSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.22, ALogP 1.86, HBA 7, HBD 1, PSA 140.88, QED 0.51
Compound (SMILES): CSc1ccc(/C=N/NC(=O)c2cccc(C)c2O)s1
InChIKey: NDDVXEQYZNFRGJ-OVCLIPMQSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibition of cruzain, the major cysteine protease from Trypanosoma cruzi
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 306.41, ALogP 3.25, HBA 5, HBD 2, PSA 61.69, QED 0.52
Compound (SMILES): Cc1c(-c2cccc3ccccc23)nc2ccc(F)cc2c1C(=O)O
InChIKey: BBRPXWOVHGXDPG-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 331.35, ALogP 5.2, HBA 2, HBD 1, PSA 50.19, QED 0.55
Compound (SMILES): Cc1c(-c2ccc(-c3ccc(O)cc3F)cc2)nc2ccc(F)cc2c1C(=O)[O-].[Na+]
InChIKey: LPXLTLAFRZTULY-UHFFFAOYSA-M
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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 391.37, ALogP 5.56, HBA 3, HBD 2, PSA 70.42, QED 0.48
Compound (SMILES): O=C(O)Cn1c(=O)nc2n(-c3cccc(C(F)(F)F)c3)c3ccccc3nc-2c1=O
InChIKey: DXHSNROAUPNHGH-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 416.31, ALogP 2.15, HBA 7, HBD 1, PSA 107.08, QED 0.51
Compound (SMILES): CC(C)Oc1cccc(CC(=O)N2CCCC(CC[N+]3(C)CCC4(CC3)c3ccccc3C[S+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)c1.[I-]
InChIKey: XGUICGHRJDSJDG-UHFFFAOYSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Neurokinin (NK1) receptor antagonistic activity was evaluated.
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 668.75, ALogP 7.67, HBA 3, HBD 0, PSA 52.6, QED 0.18
Compound (SMILES): Cn1c(=O)nc2n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ccccc3nc-2c1=O
InChIKey: IXCOKHNAXJKOAZ-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory activity against human glutathione reductase in presence of 100 uM GSSG
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 440.3, ALogP 3.62, HBA 6, HBD 0, PSA 69.78, QED 0.34
Compound (SMILES): NC1(C(=O)O)CC2CCC1C2C(=O)O
InChIKey: FWDRMAAPXRQEDA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for inhibitory binding activity towards metabotropic glutamate receptor (mGluRla) expressed in LLC-PK1 cells
Measurement: EC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 199.21, ALogP -0.1, HBA 3, HBD 3, PSA 100.62, QED 0.58
Compound (SMILES): N[C@]1(C(=O)O)C[C@H](C(=O)O)[C@H](C(=O)O)C1
InChIKey: FERIKTBTNCSGJS-OCDMWJSJSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Inhibitory activity against Metabotropic glutamate receptor 2 in the rat HEK 293 cells.
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 217.18, ALogP -1.04, HBA 4, HBD 4, PSA 137.92, QED 0.47
Compound (SMILES): NC(=O)CCc1cc[nH]c1
InChIKey: TWGRVIPCCGRSNM-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory activity against calpain
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 138.17, ALogP 0.43, HBA 1, HBD 2, PSA 58.88, QED 0.62
Compound (SMILES): CCCCCCC[C@@H]1CC(=O)O[C@@H](C(C)C)C(=O)N(C)[C@@H](Cc2ccccc2)[C@H](OCOC)CC(=O)O1
InChIKey: XGNUNLFFZAYAOG-JHXDXHAQSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 519.68, ALogP 4.68, HBA 7, HBD 0, PSA 91.37, QED 0.22
Compound (SMILES): C[C@@H]1CC2(CO1)CN1CCC2CC1
InChIKey: DXEVNKKMGQXZKF-BFHBGLAWSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound was evaluated for its binding affinity against muscarinic acetylcholine receptor M1 in guinea pig cerebral cortex using (-)-[3H]-QNB as radioligand
Measurement: Ki = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 181.28, ALogP 1.51, HBA 2, HBD 0, PSA 12.47, QED 0.56
Compound (SMILES): COC(=O)[C@@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCO1
InChIKey: SHDFPJWENXXDLR-STQMWFEESA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 303.19, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)[C@@H]1CCCCO1
InChIKey: SHDFPJWENXXDLR-QWHCGFSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 303.19, ALogP 3.82, HBA 3, HBD 0, PSA 35.53, QED 0.8
Compound (SMILES): NC(=O)n1ccc(-c2ccc(Oc3ccccc3)cc2)n1
InChIKey: FTVGTSUFLFFSDY-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Affinity for inactive human SkM1 sodium channel expressed in HEK293 cells
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 279.3, ALogP 3.27, HBA 4, HBD 1, PSA 70.14, QED 0.8
Compound (SMILES): COC(=O)[C@@H](c1ccc2ccccc2c1)[C@@H]1CCCCO1
InChIKey: BIVQKVVWOOKOMH-IRXDYDNUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 Binding to the Dopamine Transporter in Rhesus (Macaca mulatta) orCynomolgus Monkey (Macaca fascicularis) Caudate-Putamen
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 284.36, ALogP 3.67, HBA 3, HBD 0, PSA 35.53, QED 0.81
Compound (SMILES): CCCC[C@H]1OC(=O)C[C@H](OCOC)[C@H](Cc2ccccc2)N(C)C(=O)COC(=O)[C@H]1C
InChIKey: HAHGQVNMKLTSCY-WJMWBRGCSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 449.54, ALogP 2.73, HBA 7, HBD 0, PSA 91.37, QED 0.45
Compound (SMILES): CC(C)[C@@H]1OC(=O)[C@@H](C)COC(=O)C[C@@H](O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: FLYPVINMSITAOM-RMRDIRSESA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Multidrug-resistant reversal activity using P388/VMDRC.04 cells (a subline of P388 murine leukemia cells expressing human recombinant human P-glycoprotein) in the presence of 10 nM vincristine
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 391.46, ALogP 1.57, HBA 6, HBD 1, PSA 93.14, QED 0.79