lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cccc1/C=N/CCc1ccc(S(N)(=O)=O)cc1
InChIKey: FPBZSURQUIGCHT-LFIBNONCSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 291.38, ALogP 1.33, HBA 4, HBD 1, PSA 77.45, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccc[nH]2)cc1
InChIKey: NIGMOOFXWFTDTD-XNTDXEJSSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 277.35, ALogP 1.32, HBA 3, HBD 2, PSA 88.31, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C/c2ccncc2)cc1
InChIKey: RDEWKAAWPCHQAX-GZTJUZNOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 289.36, ALogP 1.39, HBA 4, HBD 1, PSA 85.41, QED 0.84
Compound (SMILES): CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: ORNBQBCIOKFOEO-QGVNFLHTSA-N
Target: Corticosteroid-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P08185
Assay: Binding affinity to human CBG receptor (corticosteroid-binding globulins)
Measurement: Ki = 5888.44 nM (pChEMBL 5.230000019073486)
Descriptors: MW 316.49, ALogP 4.52, HBA 2, HBD 1, PSA 37.3, QED 0.72
Compound (SMILES): OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChIKey: CZMRCDWAGMRECN-UGDNZRGBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity to carbonic anhydrase 2 (unknown origin)
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 342.3, ALogP -5.4, HBA 11, HBD 8, PSA 189.53, QED 0.24
Compound (SMILES): CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1
InChIKey: YNDXUCZADRHECN-JNQJZLCISA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Agonist activity at human NR3C1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 434.5, ALogP 2.42, HBA 6, HBD 2, PSA 93.06, QED 0.69
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@@]2(CC3CO3)[C@@H]3CC[C@@]4(C)C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C
InChIKey: FYBXFTKMXVTULJ-GURYXTELSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Inhibition of rat liver LDM
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 460.74, ALogP 6.74, HBA 3, HBD 2, PSA 52.99, QED 0.41
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1C/C(=N\O)[C@@]2(C)[C@@H]3CC[C@@]4(C)C[C@@H](O)CC[C@]4(O)[C@H]3CC[C@]12C
InChIKey: XAGCPTKPIHMOLA-HDQSSBGESA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Inhibition of rat liver LDM
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 447.7, ALogP 6.41, HBA 4, HBD 3, PSA 73.05, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](N)CCC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC1=O
InChIKey: VFKSOTPIQWLTBE-DIEXDCLBSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Antagonist activity at human MC3 receptor expressed in HEK293 cells assessed as inhibition of MT2 induced intracellular cAMP accumulation
Measurement: Kd = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 933.09, ALogP -0.35, HBA 10, HBD 13, PSA 350.08, QED 0.05
Compound (SMILES): Cc1ccccc1SCN(CCc1ccccc1)CSc1ccccc1C
InChIKey: XPJBCYSDRUCTBK-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 393.62, ALogP 6.65, HBA 3, HBD 0, PSA 3.24, QED 0.3
Compound (SMILES): Cc1ccccc1Nc1nc(N)nc(CN(C)Cc2cccc(Cl)c2)n1
InChIKey: JKDZPKCNFNMCKB-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes
Measurement: Ki = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 368.87, ALogP 3.79, HBA 6, HBD 2, PSA 79.96, QED 0.69
Compound (SMILES): COc1ccc(/C=C2/SC(=S)N(CCCC(=O)OCCN(C)C)C2=O)cc1
InChIKey: ZFJANJXGVHAPFC-DTQAZKPQSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 408.55, ALogP 2.78, HBA 7, HBD 0, PSA 59.08, QED 0.35
Compound (SMILES): CCN(CC)Cc1cc(NC2=NS(=O)(=O)c3ccccc32)ccc1OC(=O)c1ccc(OC)cc1
InChIKey: QAVXVZMEFFAVMG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes
Measurement: Ki = 11300 nM (pChEMBL 4.949999809265137)
Descriptors: MW 493.59, ALogP 4.32, HBA 7, HBD 1, PSA 97.3, QED 0.37
Compound (SMILES): CCN(CC)CCCn1c(-c2ccc(Br)cc2)cn2c3ccccc3nc12
InChIKey: CWVFZVHQIILBBG-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 425.37, ALogP 5.45, HBA 4, HBD 0, PSA 25.47, QED 0.39
Compound (SMILES): CC(C)N(CCCNC(=O)c1cc2sccc2n1C)Cc1ccccc1
InChIKey: HSUWWBYTINLYDY-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes
Measurement: Ki = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 369.53, ALogP 4.27, HBA 4, HBD 1, PSA 37.27, QED 0.6
Compound (SMILES): CCCCCCN(CS(=O)(=O)c1ccc(C)cc1)CS(=O)(=O)c1ccc(C)cc1
InChIKey: JNUXLFWPSMEIDT-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 437.63, ALogP 4.35, HBA 5, HBD 0, PSA 71.52, QED 0.49
Compound (SMILES): Cc1ccc(S(=O)(=O)CN(Cc2ccccc2)CS(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: KQKVTPWQOSNHBI-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Displacement of [125I]MCH from human MCHR1 expressed in CHO cell membranes
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 443.59, ALogP 3.97, HBA 5, HBD 0, PSA 71.52, QED 0.53
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@H](CO)Cc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: NSLGAHAKEFYCED-MNNSJKJDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 9900 nM (pChEMBL 5)
Descriptors: MW 520.63, ALogP 5.38, HBA 4, HBD 3, PSA 95.5, QED 0.24
Compound (SMILES): C=CCNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(-c2ccccc2C(C)=O)c1
InChIKey: GULAPJDRPMVCLU-XOUBVTBXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 223 nM (pChEMBL 6.650000095367432)
Descriptors: MW 589.74, ALogP 5.52, HBA 5, HBD 4, PSA 107.53, QED 0.09
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC(C)C)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: SROVMDPTGATTQB-XOUBVTBXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 591.75, ALogP 5.75, HBA 5, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): COc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1
InChIKey: VCPYKRXTZIABJJ-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 342.45, ALogP 2.97, HBA 7, HBD 2, PSA 89.19, QED 0.83
Compound (SMILES): CCOc1ccc(Nc2nc(N)nc(CN(C)C3CCCCC3)n2)cc1
InChIKey: JTAKYVRZPHWCMA-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 356.47, ALogP 3.36, HBA 7, HBD 2, PSA 89.19, QED 0.79
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: YDVHOBYFWTVXDV-LYORWDPXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 589.74, ALogP 5.5, HBA 5, HBD 4, PSA 107.53, QED 0.15
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCC2CC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: HLEGKFDICBONCR-ZGEQKSCTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 418 nM (pChEMBL 6.380000114440918)
Descriptors: MW 603.76, ALogP 5.75, HBA 5, HBD 4, PSA 107.53, QED 0.14
Compound (SMILES): CCOc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1
InChIKey: SRJFIVFRQCZDQM-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 356.47, ALogP 3.36, HBA 7, HBD 2, PSA 89.19, QED 0.79
Compound (SMILES): COc1ccccc1Nc1nc(N)nc(CN(C)C2CCCCC2)n1
InChIKey: OEKWJJXJTHOKSF-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.45, ALogP 2.97, HBA 7, HBD 2, PSA 89.19, QED 0.83
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNC2CCC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: PAYKUQGXTSZBRO-ZGEQKSCTSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 603.76, ALogP 5.89, HBA 5, HBD 4, PSA 107.53, QED 0.14
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: QVSYCYGRFYNDEY-QKUWUUDNSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 639.8, ALogP 6.54, HBA 5, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: HIUMDZMSWXEDAV-IBBVPZAZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 625.77, ALogP 6.86, HBA 5, HBD 4, PSA 107.53, QED 0.11
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@@H](C)c2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: OBKDIQQFGPQSMU-SFYOCGBSSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 653.82, ALogP 7.1, HBA 5, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN[C@H](C)c2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: OBKDIQQFGPQSMU-JYBRIGHHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 653.82, ALogP 7.1, HBA 5, HBD 4, PSA 107.53, QED 0.1
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN(C)Cc2ccccc2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: FDKPPPRYYPDLJW-GHJOZJBHSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 653.82, ALogP 6.88, HBA 5, HBD 3, PSA 98.74, QED 0.11
Compound (SMILES): CC(=O)c1ccccc1-c1cc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CN2CCC2)cc(C(=O)N[C@H](C)c2ccccc2)c1
InChIKey: VRASTFXCOUXZEC-XOUBVTBXSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of BACE1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 589.74, ALogP 5.45, HBA 5, HBD 3, PSA 98.74, QED 0.19
Compound (SMILES): C/C=C/CCCC/C=C/C(=O)N[C@@H](C[C@@]1(O)C(=O)C2OC2C2OC21)C(=O)OC
InChIKey: DJQAYXQSWDXHIP-TVRIIMJNSA-N
Target: Pancreatic triacylglycerol lipase (SINGLE PROTEIN), Homo sapiens
UniProt: P16233
Assay: Inhibition of pancreatic lipase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 393.44, ALogP 0.58, HBA 7, HBD 2, PSA 117.76, QED 0.18
Compound (SMILES): F/C(COc1ccc2c(c1)[nH]c1ccccc12)=C1/CN2CCC1CC2
InChIKey: XNDCPFTULXRWQH-HNENSFHCSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.41, ALogP 4.65, HBA 2, HBD 1, PSA 28.26, QED 0.75
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2c(O)c(O)cc(O)c12
InChIKey: YRRAGUMVDQQZIY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase by fluorometric assay
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 318.24, ALogP 1.69, HBA 8, HBD 6, PSA 151.59, QED 0.29
Compound (SMILES): CC(C)=CC/C=C(\C)CCC/C(C)=C/CCSC(C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: KNGDYJYYPHKNQJ-OOTSEOJJSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibition of rat OSC
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 446.79, ALogP 9.6, HBA 2, HBD 0, PSA 12.53, QED 0.13
Compound (SMILES): CC(C)=CC/C=C(\C)CCCSCCC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
InChIKey: HVMMAFONHKWNIY-HAHXBMLTSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibition of rat OSC
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 432.76, ALogP 9.21, HBA 2, HBD 0, PSA 12.53, QED 0.14
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2cc(O)ccc12
InChIKey: DYARIVMCYYQNNQ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2cc(O)c(O)c(O)c2)oc2cc(O)ccc12
InChIKey: CCCIGFPBADVTFE-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase S (SINGLE PROTEIN), Homo sapiens
UniProt: Q13332
Assay: Inhibition of recombinant human PTP-sigma (residues 1367 to 1948) using para-nitrophenylphosphate as substrate for 60 mins by fluorescence analysis
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): CCCCCCCCCCCCC(=O)N1CCC2[C@H](C)[C@@H](O)CC[C@]2(C)C1
InChIKey: HODKWJKUEGNLKN-QUZDHICESA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibition of rat OSC
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 379.63, ALogP 5.94, HBA 2, HBD 1, PSA 40.54, QED 0.45
Compound (SMILES): CC(C)=CCc1c(O)cc(O)c2c1O[C@H](c1ccccc1)CC2=O
InChIKey: DAWSYIQAGQMLFS-SFHVURJKSA-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 = 1000 nM (pChEMBL 6)
Descriptors: MW 324.38, ALogP 4.31, HBA 4, HBD 2, PSA 66.76, QED 0.83
Compound (SMILES): O=C1C[C@H](c2ccccc2)Oc2cc(O)cc(O)c21
InChIKey: URFCJEUYXNAHFI-CYBMUJFWSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 256.26, ALogP 2.8, HBA 4, HBD 2, PSA 66.76, QED 0.82
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2cc(O)c3c(=O)cc(-c4ccc(O)cc4)oc3c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: JBFOLLJCGUCDQP-ZFORQUDYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of rat lens aldose reductase
Measurement: IC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 446.36, ALogP 0.14, HBA 10, HBD 6, PSA 187.12, QED 0.32
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(OC)c2)c1
InChIKey: WPRACYICKOKGTO-XZWHSSHBSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 531.7, ALogP 4.45, HBA 5, HBD 3, PSA 90.9, QED 0.27
Compound (SMILES): CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2cccc(I)c2)c1
InChIKey: FDCNZRLOUMYVHJ-URLMMPGGSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 627.57, ALogP 5.05, HBA 4, HBD 3, PSA 81.67, QED 0.22
Compound (SMILES): Cc1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(I)c2)c1
InChIKey: BBSHSTBMSJDAJL-BJKOFHAPSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 550.39, ALogP 4.37, HBA 3, HBD 3, PSA 61.36, QED 0.35
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCCS(=O)(=O)c2ccccc2)c1
InChIKey: UQJVWEWEJOEPTN-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 524.68, ALogP 3.52, HBA 6, HBD 3, PSA 104.73, QED 0.26
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)c2ccccc2)c1
InChIKey: JPMKQIPORISWAS-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 4131 nM (pChEMBL 5.380000114440918)
Descriptors: MW 510.66, ALogP 3.13, HBA 6, HBD 3, PSA 104.73, QED 0.31
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)c2ccccc2)c1
InChIKey: OLRYMFHWXMXJKV-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 5214 nM (pChEMBL 5.28000020980835)
Descriptors: MW 496.63, ALogP 2.74, HBA 6, HBD 3, PSA 104.73, QED 0.34
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)C2CCCCC2)c1
InChIKey: RQDWQQJXHMJFCZ-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 516.7, ALogP 3.4, HBA 6, HBD 3, PSA 104.73, QED 0.36
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)C2CCCCC2)c1
InChIKey: AFMVYJGZMLXDSL-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 3670 nM (pChEMBL 5.429999828338623)
Descriptors: MW 502.68, ALogP 3.01, HBA 6, HBD 3, PSA 104.73, QED 0.39
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(C)(=O)=O)c1
InChIKey: KWACLJKGSSGOOC-LEWJYISDSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 434.56, ALogP 1.31, HBA 6, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)CCC(C)C)c1
InChIKey: HANOKGOIMNNZGY-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 504.69, ALogP 3.11, HBA 6, HBD 3, PSA 104.73, QED 0.32
Compound (SMILES): CCCC(C)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: QTSJSLQPUUQLOW-DUXSLQFZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 5614 nM (pChEMBL 5.25)
Descriptors: MW 490.67, ALogP 2.87, HBA 6, HBD 3, PSA 104.73, QED 0.35
Compound (SMILES): CCCC(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: MPGYFTYRJCOSLV-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human BACE in HEK293 cells by Swedish amyloid inhibition assay
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 518.72, ALogP 3.65, HBA 6, HBD 3, PSA 104.73, QED 0.3
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCCS(=O)(=O)N2CCCCC2)c1
InChIKey: SLUFXDXLBWGIIS-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 6461 nM (pChEMBL 5.190000057220459)
Descriptors: MW 517.69, ALogP 2.47, HBA 6, HBD 3, PSA 107.97, QED 0.36
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)N2CCCCC2)c1
InChIKey: QKDILUYNDDDGDO-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 3785 nM (pChEMBL 5.420000076293945)
Descriptors: MW 503.67, ALogP 2.08, HBA 6, HBD 3, PSA 107.97, QED 0.39
Compound (SMILES): COc1cccc(CNC[C@@H](O)[C@H](Cc2ccccc2)NC(=O)CCS(=O)(=O)NCCC(C)C)c1
InChIKey: ADUWXOLELPWYPY-LOSJGSFVSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 5015 nM (pChEMBL 5.300000190734863)
Descriptors: MW 505.68, ALogP 2.23, HBA 6, HBD 4, PSA 116.76, QED 0.28
Compound (SMILES): CCCN(CCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: FPOKQPOBOUXHML-IZZNHLLZSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 519.71, ALogP 2.72, HBA 6, HBD 3, PSA 107.97, QED 0.3
Compound (SMILES): CCCN(CCC)S(=O)(=O)CCCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: FQTKIOCGHMSTMS-RRPNLBNLSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 7950 nM (pChEMBL 5.099999904632568)
Descriptors: MW 533.74, ALogP 3.11, HBA 6, HBD 3, PSA 107.97, QED 0.27
Compound (SMILES): CCCCN(CCCC)S(=O)(=O)CCC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: SORSKESEAHGMMJ-WUFINQPMSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 547.76, ALogP 3.5, HBA 6, HBD 3, PSA 107.97, QED 0.25
Compound (SMILES): CCCC(CCC)S(=O)(=O)CC(NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNCc1cccc(OC)c1
InChIKey: FJYALDRNDKNYKU-DWJMSNRFSA-N
Target: Beta-secretase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P56817
Assay: Inhibition of human recombinant BACE
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 667.87, ALogP 4.55, HBA 8, HBD 4, PSA 143.06, QED 0.14
Compound (SMILES): CC1=CC2Cc3nc4cc(Cl)ccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2
InChIKey: XXFJVXFGCDTSND-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma brucei brucei
UniProt: P39051
Assay: Inhibition of Trypanosoma brucei recombinant Trypanothione reductase assessed as decrease in (T[SH]2) formation using trypanothione disulfide as substrate after 15 mins by colorimetric analysis
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 593.26, ALogP 10.18, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1ccc(C)cc1)CCCC3
InChIKey: UHBYWTXOUSTTSQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of acetylcholinesterase (unknown origin)
Measurement: IC50 = 182 nM (pChEMBL 6.739999771118164)
Descriptors: MW 378.47, ALogP 4.21, HBA 5, HBD 1, PSA 74.44, QED 0.81
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1ccc(OC)cc1)CCCC3
InChIKey: NJPVUJVNAWTZJX-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BuChE
Measurement: IC50 = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 394.47, ALogP 3.91, HBA 6, HBD 1, PSA 83.67, QED 0.79
Compound (SMILES): CCOC(=O)C1=C(C)Oc2nc3c(c(N)c2C1c1ccncc1)CCCC3
InChIKey: BUGJFLXBRJKUKA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 365.43, ALogP 3.3, HBA 6, HBD 1, PSA 87.33, QED 0.84
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1)CCC3
InChIKey: YXNFFIJMMWEUIN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine erythrocytes AChE using acetylthiocholine iodide as substrate by Ellman's methods
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 347.42, ALogP 3.85, HBA 5, HBD 1, PSA 78.1, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1)CCCC3
InChIKey: UNCWLZOGXZCOJG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 812.83 nM (pChEMBL 6.090000152587891)
Descriptors: MW 361.45, ALogP 4.24, HBA 5, HBD 1, PSA 78.1, QED 0.71
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccccc1)CCCCC3
InChIKey: FCQISBLBMGHMJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 375.47, ALogP 4.63, HBA 5, HBD 1, PSA 78.1, QED 0.53
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)cc1)CCC3
InChIKey: MSJWVNXGWADMLI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 377.44, ALogP 3.86, HBA 6, HBD 1, PSA 87.33, QED 0.69
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)cc1)CCCC3
InChIKey: ZOTLYQAYVPBSTD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 391.47, ALogP 4.25, HBA 6, HBD 1, PSA 87.33, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)cc1)CCCCC3
InChIKey: ZPMPGNOYMGNLNI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1348.96 nM (pChEMBL 5.869999885559082)
Descriptors: MW 405.5, ALogP 4.64, HBA 6, HBD 1, PSA 87.33, QED 0.5
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1cccc(OC)c1)CCCC3
InChIKey: PQXUGFFGKUMGFF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 391.47, ALogP 4.25, HBA 6, HBD 1, PSA 87.33, QED 0.67
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)c(OC)c1)CCCC3
InChIKey: QBNTZYZRSZBWJU-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.5, ALogP 4.26, HBA 7, HBD 1, PSA 96.56, QED 0.61
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(F)cc1)CCCC3
InChIKey: DFIMEOJDEVLTMM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 379.44, ALogP 4.38, HBA 5, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(F)cc1)CCCCC3
InChIKey: FAGLJGFRSMDZBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 393.46, ALogP 4.77, HBA 5, HBD 1, PSA 78.1, QED 0.51
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(Cl)cc1)CCCC3
InChIKey: OVFJYZWCAVHGMW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 395.89, ALogP 4.9, HBA 5, HBD 1, PSA 78.1, QED 0.64
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1cccc([N+](=O)[O-])c1)CCCC3
InChIKey: YCHHFZRJBHOKQX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 406.44, ALogP 4.15, HBA 7, HBD 1, PSA 121.24, QED 0.39
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccc(OC)c(OC)c1)CCCCC3
InChIKey: FFKCNARCPCGPQH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 6456.54 nM (pChEMBL 5.190000057220459)
Descriptors: MW 435.52, ALogP 4.65, HBA 7, HBD 1, PSA 96.56, QED 0.46
Compound (SMILES): Cc1nc2nc3c(c(N)c2c(-c2ccccc2)c1C(=O)OC(C)C)CCCC3
InChIKey: KHPNJTJAWHKVIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 375.47, ALogP 4.63, HBA 5, HBD 1, PSA 78.1, QED 0.68
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccncc1)CCC3
InChIKey: QBUOEZCFVIOCPR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 348.41, ALogP 3.25, HBA 6, HBD 1, PSA 90.99, QED 0.73
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccncc1)CCCC3
InChIKey: CHKXZOMLVXBARM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of Electrophorus electricus AChE by spectrophotometry
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 362.43, ALogP 3.64, HBA 6, HBD 1, PSA 90.99, QED 0.72
Compound (SMILES): CCOC(=O)c1c(C)nc2nc3c(c(N)c2c1-c1ccncc1)CCCCC3
InChIKey: UMCMDCALLROMIL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) using acetylthiocholine chloride as substrate after 15 min by Ellman's method
Measurement: IC50 = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 376.46, ALogP 4.03, HBA 6, HBD 1, PSA 90.99, QED 0.55
Compound (SMILES): Fc1ccccc1CCNC(=S)Nc1nccs1
InChIKey: OQWSGTUKBXDUJN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 281.38, ALogP 2.81, HBA 3, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): Fc1cccc(CCNC(=S)Nc2nccs2)c1
InChIKey: NDHSDDFIIZKISX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 281.38, ALogP 2.81, HBA 3, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): Fc1ccc(CCNC(=S)Nc2nccs2)cc1
InChIKey: WGSDLRNUZBUXDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 281.38, ALogP 2.81, HBA 3, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): COc1ccccc1CCNC(=S)Nc1nccs1
InChIKey: MRSDMFHPBHPUME-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 293.42, ALogP 2.68, HBA 4, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): COc1cccc(CCNC(=S)Nc2nccs2)c1
InChIKey: TXUPZNCSUKFSFG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 293.42, ALogP 2.68, HBA 4, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): COc1ccc(CCNC(=S)Nc2nccs2)cc1
InChIKey: HJPBSTWTSQIWNI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 293.42, ALogP 2.68, HBA 4, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): Cc1ccccc1CCNC(=S)Nc1nccs1
InChIKey: VTSYVNSWDAGAAS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 277.42, ALogP 2.98, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccccc1CCNC(=S)Nc1nccs1
InChIKey: ZJQTWNNDEJVWAP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 308.39, ALogP 2.58, HBA 5, HBD 2, PSA 80.09, QED 0.5
Compound (SMILES): Oc1ccccc1CCNC(=S)Nc1nccs1
InChIKey: PRHAOTURKTZAEQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 279.39, ALogP 2.38, HBA 4, HBD 3, PSA 57.18, QED 0.75
Compound (SMILES): CCOc1cccc(CCNC(=S)Nc2nccs2)c1
InChIKey: ZLAVJBBRIDICHK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 307.44, ALogP 3.07, HBA 4, HBD 2, PSA 46.18, QED 0.8
Compound (SMILES): CCCOc1cccc(CCNC(=S)Nc2nccs2)c1
InChIKey: SFBMOPFFXDMZCI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 321.47, ALogP 3.46, HBA 4, HBD 2, PSA 46.18, QED 0.76
Compound (SMILES): CC(C)Oc1cccc(CCNC(=S)Nc2nccs2)c1
InChIKey: FERBSDMHYCEOGB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 321.47, ALogP 3.46, HBA 4, HBD 2, PSA 46.18, QED 0.8
Compound (SMILES): COc1cccc(OC)c1CCNC(=S)Nc1nccs1
InChIKey: OBGZKGVRMQHLEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 323.44, ALogP 2.69, HBA 5, HBD 2, PSA 55.41, QED 0.8
Compound (SMILES): COc1ccc(OC)c(CCNC(=S)Nc2nccs2)c1
InChIKey: KDZKARFVKQOTDJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 323.44, ALogP 2.69, HBA 5, HBD 2, PSA 55.41, QED 0.8
Compound (SMILES): COc1ccc(Br)cc1CCNC(=S)Nc1nccs1
InChIKey: DCXXRUXBIXIQKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 372.31, ALogP 3.44, HBA 4, HBD 2, PSA 46.18, QED 0.79
Compound (SMILES): COc1cccc(F)c1CCNC(=S)Nc1nccs1
InChIKey: MCJWFYQBNIPBAD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 311.41, ALogP 2.82, HBA 4, HBD 2, PSA 46.18, QED 0.83
Compound (SMILES): CCOc1cccc(F)c1CCNC(=S)Nc1nccs1
InChIKey: HULWVKFKDFHZQG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 325.43, ALogP 3.21, HBA 4, HBD 2, PSA 46.18, QED 0.8
Compound (SMILES): Fc1cccc(F)c1CCNC(=S)Nc1nccs1
InChIKey: BLZZAJBLYALRNA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 299.37, ALogP 2.95, HBA 3, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): Fc1cccc(Cl)c1CCNC(=S)Nc1nccs1
InChIKey: DLYWQFUMFDBURV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 315.83, ALogP 3.46, HBA 3, HBD 2, PSA 36.95, QED 0.85
Compound (SMILES): CC(C)OC(=O)c1cccc(=O)[nH]1
InChIKey: NMJHXOZWEMYWQH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 181.19, ALogP 0.94, HBA 3, HBD 1, PSA 59.16, QED 0.69
Compound (SMILES): O=C(OC1CCC1)c1cccc(=O)[nH]1
InChIKey: SBJBAOFNJMFNBY-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 193.2, ALogP 1.08, HBA 3, HBD 1, PSA 59.16, QED 0.71
Compound (SMILES): CC(C)=CCOC(=O)c1cccc(=O)[nH]1
InChIKey: WDNYCRKXDHHDIK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 207.23, ALogP 1.5, HBA 3, HBD 1, PSA 59.16, QED 0.6
Compound (SMILES): Cc1csc(NC(=S)NCCc2ccccc2)n1
InChIKey: ZIPXZWMTOPUETF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 277.42, ALogP 2.98, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): CCc1csc(NC(=S)NCCc2ccccc2)n1
InChIKey: SMLAKAQKPKAWNV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 291.45, ALogP 3.23, HBA 3, HBD 2, PSA 36.95, QED 0.83
Compound (SMILES): CC#CCOC(=O)c1cccc(=O)[nH]1
InChIKey: IGTOOKSKMAGIMJ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 191.19, ALogP 0.56, HBA 3, HBD 1, PSA 59.16, QED 0.55
Compound (SMILES): CCCc1csc(NC(=S)NCCc2ccccc2)n1
InChIKey: YVTPTTMDIAAXHM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 305.47, ALogP 3.62, HBA 3, HBD 2, PSA 36.95, QED 0.8
Compound (SMILES): O=C(OC1CCCCC1)c1cccc(=O)[nH]1
InChIKey: BYXJDCBFAJLZRZ-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 221.26, ALogP 1.86, HBA 3, HBD 1, PSA 59.16, QED 0.78
Compound (SMILES): CC(C)c1csc(NC(=S)NCCc2ccccc2)n1
InChIKey: WXIISNREJKBCAO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.47, ALogP 3.8, HBA 3, HBD 2, PSA 36.95, QED 0.82
Compound (SMILES): O=C(OCc1ccccc1)c1cccc(=O)[nH]1
InChIKey: ZQZVJUAJNUFNDE-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 229.24, ALogP 1.73, HBA 3, HBD 1, PSA 59.16, QED 0.82
Compound (SMILES): CCCCc1csc(NC(=S)NCCc2ccccc2)n1
InChIKey: SXKJLZJKVYKNHV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 319.5, ALogP 4.01, HBA 3, HBD 2, PSA 36.95, QED 0.76
Compound (SMILES): O=C(OCCc1ccccc1)c1cccc(=O)[nH]1
InChIKey: HLKJVILSXJCTNG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 243.26, ALogP 1.77, HBA 3, HBD 1, PSA 59.16, QED 0.83
Compound (SMILES): FC(F)(F)c1csc(NC(=S)NCCc2ccccc2)n1
InChIKey: PIOSJSRPZNUBFE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 331.39, ALogP 3.69, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): CCOC(=O)c1csc(NC(=S)NCCc2ccccc2)n1
InChIKey: GRNPPPWDQOYTKD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase using rCdG as template and dGTP as substrate
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.45, ALogP 2.85, HBA 5, HBD 2, PSA 63.25, QED 0.63
Compound (SMILES): Cc1ccc(COC(=O)c2cccc(=O)[nH]2)cc1
InChIKey: WLDFNVXUZOLFLV-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 243.26, ALogP 2.04, HBA 3, HBD 1, PSA 59.16, QED 0.84
Compound (SMILES): O=C(OCc1cccc(C(F)(F)F)c1)c1cccc(=O)[nH]1
InChIKey: KHUYGJKVYSCEOH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 297.23, ALogP 2.75, HBA 3, HBD 1, PSA 59.16, QED 0.89
Compound (SMILES): Cc1ccc(NC(=S)NCCc2ccccc2)nc1
InChIKey: FTLVKPIQAUANGB-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 271.39, ALogP 2.92, HBA 2, HBD 2, PSA 36.95, QED 0.84