lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1
InChIKey: JUZWEMPFFFBUCL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Displacement of [3H]PGE2 from mouse EP3 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 402.45, ALogP 4.17, HBA 5, HBD 1, PSA 73.58, QED 0.45
Compound (SMILES): Cc1ccsc1C(=CCCN1C[C@H](F)C[C@H]1C(=O)O)c1sccc1C.Cl
InChIKey: BVUFOBIIBOGNAF-XMZRARIVSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 379.52, ALogP 4.75, HBA 4, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): Cc1ccsc1C(=CCCN1C[C@@H](F)C[C@H]1C(=O)O)c1sccc1C.Cl
InChIKey: BVUFOBIIBOGNAF-DMLYUBSXSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 379.52, ALogP 4.75, HBA 4, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): Cc1ccsc1C(=CCCN1C[C@H](O)C[C@H]1CC(=O)O)c1sccc1C
InChIKey: LJBQPELFQMHCCO-JKSUJKDBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 3150 nM (pChEMBL 5.5)
Descriptors: MW 391.56, ALogP 4.16, HBA 5, HBD 2, PSA 60.77, QED 0.74
Compound (SMILES): O=C(O)C[C@@H]1C[C@H](O)CN1CCC=C(c1ccccc1)c1ccccc1
InChIKey: XFXHMSATEXGCHY-PMACEKPBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of GAT1 in mouse D8 cells assessed as [3H]GABA transport by liquid scintillation counting
Measurement: IC50 = 4920 nM (pChEMBL 5.309999942779541)
Descriptors: MW 351.45, ALogP 3.42, HBA 3, HBD 2, PSA 60.77, QED 0.8
Compound (SMILES): Cc1cccnc1CNC(=O)c1cc(-c2cccc(F)c2)nc(N)n1
InChIKey: ZHVWEQPYUMWWRM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of radioligand from human adenosine A2A receptor expressed in cells by topcount microplate scintillation counting
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 337.36, ALogP 2.5, HBA 5, HBD 2, PSA 93.79, QED 0.76
Compound (SMILES): COC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)C(=O)C1=O)C(C)C)C(C)C
InChIKey: FFMCMSNXESOOEV-SNRMKQJTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 567.6, ALogP -2.24, HBA 9, HBD 3, PSA 199.8, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccncc2)cc1
InChIKey: VMGWRBFEMCOCIV-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 279.28, ALogP 1.79, HBA 5, HBD 1, PSA 102.2, QED 0.68
Compound (SMILES): Cc1cccc2nc3c4ccccc4c(=O)[nH]c3n12
InChIKey: HTKOKKOVQKATLA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.27, ALogP 2.64, HBA 3, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): O=c1[nH]c2c(nc3ccc(Cl)cn32)c2ccccc12
InChIKey: JPTNPSZJDHEUFK-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 14850 nM (pChEMBL 4.829999923706055)
Descriptors: MW 269.69, ALogP 2.98, HBA 3, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=c1[nH]c2c(nc3ccc(Br)cn32)c2ccccc12
InChIKey: OPTGOUFKZKDZIP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 12090 nM (pChEMBL 4.920000076293945)
Descriptors: MW 314.14, ALogP 3.09, HBA 3, HBD 1, PSA 50.16, QED 0.54
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1
InChIKey: PUOKPLCASUFBAN-XLIONFOSSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibition of iNOS
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): O=C(O)c1ccc2c(c1)C(=O)N(c1cccc(Oc3ccc([N+](=O)[O-])cc3)c1)C2=O
InChIKey: HFYPTENHTPNXGP-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium response
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 404.33, ALogP 3.89, HBA 6, HBD 1, PSA 127.05, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ccc(=O)n(CC(=O)O)c1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: FVTWNWQNBANNOL-JVPBZIDWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 575.54, ALogP -0.5, HBA 9, HBD 3, PSA 176.88, QED 0.32
Compound (SMILES): O=c1[nH]c2c(nc3cc(S(=O)(=O)NCCCN4CCOCC4)ccn32)c2ccccc12
InChIKey: HJPDEFDJLREYSZ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.51, ALogP 1.33, HBA 7, HBD 2, PSA 108.8, QED 0.44
Compound (SMILES): O=S(=O)(Nc1nccs1)c1ccc(Cl)cc1
InChIKey: YBXYWOXGCPZQIZ-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 274.75, ALogP 2.6, HBA 4, HBD 1, PSA 59.06, QED 0.94
Compound (SMILES): Cc1ccc(Oc2ccc3c(c2)C(=O)N(CC(=O)O)C3=O)cc1
InChIKey: ZPEBYGRZMWFEJS-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Antagonist activity at LPA1 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium response
Measurement: IC50 = 609 nM (pChEMBL 6.210000038146973)
Descriptors: MW 311.29, ALogP 2.47, HBA 4, HBD 1, PSA 83.91, QED 0.88
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ncccn2)cc1
InChIKey: CHSAAUUVOROZET-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 280.27, ALogP 1.19, HBA 6, HBD 1, PSA 115.09, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)Cn1ccc(=O)[nH]c1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: MSZCPAVLRYFVIU-JQFCIGGWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 517.51, ALogP -0.06, HBA 7, HBD 3, PSA 150.44, QED 0.42
Compound (SMILES): CC(C)[C@H](NC(=O)CN1CCN(CC(=O)O)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C
InChIKey: DHQQXRRWRZFGDW-WBAXXEDZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 549.55, ALogP 0.21, HBA 6, HBD 3, PSA 156.43, QED 0.33
Compound (SMILES): O=C(O)CN1C(=O)c2ccc(Oc3cccc([N+](=O)[O-])c3)cc2C1=O
InChIKey: XMGPSFDLTPNHOU-UHFFFAOYSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Antagonist activity at LPA3 receptor expressed in rat RH7777 cells assessed as inhibition of LPA-induced intracellular calcium response
Measurement: IC50 = 4504 nM (pChEMBL 5.349999904632568)
Descriptors: MW 342.26, ALogP 2.07, HBA 6, HBD 1, PSA 127.05, QED 0.5
Compound (SMILES): O=c1[nH]c2c(nc3cc(Cl)ccn32)c2ccccc12
InChIKey: SOOIBVIVGQQXKC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 5870 nM (pChEMBL 5.230000019073486)
Descriptors: MW 269.69, ALogP 2.98, HBA 3, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccccc1
InChIKey: HLBLNLYCFFWMFF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 235.27, ALogP 1.28, HBA 4, HBD 1, PSA 71.95, QED 0.87
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(F)cc1
InChIKey: KEKYMYSAEWTOIF-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 253.26, ALogP 1.42, HBA 4, HBD 1, PSA 71.95, QED 0.9
Compound (SMILES): O=S(=O)(Nc1ncccn1)c1ccc(Cl)cc1
InChIKey: VGFPYDAFDSFDFC-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 269.71, ALogP 1.93, HBA 4, HBD 1, PSA 71.95, QED 0.92
Compound (SMILES): O=C(/C=C/c1ccco1)N1CCN(C/C=C/c2ccccc2)CC1
InChIKey: CWVWMDVAAGIKEJ-IBYINHFXSA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 322.41, ALogP 3.15, HBA 3, HBD 0, PSA 36.69, QED 0.79
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2OCCNCCc2cccc(F)c2)c1
InChIKey: NESZTSPBRDBHCW-XLIONFOSSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of rat nNOS expressed in Escherichia coli assessed as inhibition of nitric oxide formation by hemoglobin capture assay
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 372.49, ALogP 2.09, HBA 5, HBD 3, PSA 72.2, QED 0.59
Compound (SMILES): O=c1[nH]c2c(nc3ccccn32)c2ccccc12
InChIKey: ZQOPGDMQHHFSBA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 235.25, ALogP 2.33, HBA 3, HBD 1, PSA 50.16, QED 0.51
Compound (SMILES): Cc1cc(C)n2c(c1)nc1c3ccccc3c(=O)[nH]c12
InChIKey: ZDABXFUNGSDQRN-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.3, ALogP 2.95, HBA 3, HBD 1, PSA 50.16, QED 0.53
Compound (SMILES): CC(C)[C@H](NC(=O)CN1CCN(CC(=O)O)C1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(=O)C(F)(F)F)C(C)C
InChIKey: DHQQXRRWRZFGDW-QGTPRVQTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 549.55, ALogP 0.21, HBA 6, HBD 3, PSA 156.43, QED 0.33
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)COc1ccc(OCC(=O)O)cc1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: AKNLWQANUWDRHX-RNCAPKPVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 622.68, ALogP 2.83, HBA 9, HBD 3, PSA 177.37, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1ccc(=O)n(CC(=O)O)c1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: PBYPTCGOPWFUJE-LQGLAIQGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 624.65, ALogP 0.39, HBA 11, HBD 3, PSA 202.91, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1c(=O)ccn(CC(=O)O)c1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: GQLNXTKWMOKAAQ-LQGLAIQGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 624.65, ALogP 0.39, HBA 11, HBD 3, PSA 202.91, QED 0.24
Compound (SMILES): Cc1cn(CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3ccccc3o2)C(C)C)C(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: ZJNMKQFLWFBYIH-OPXMRZJTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 638.68, ALogP 0.7, HBA 11, HBD 3, PSA 202.91, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCC(=O)N(CC(=O)O)C1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: RVFPGFBVFVLGLK-LQGLAIQGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 626.67, ALogP 1.02, HBA 9, HBD 3, PSA 199.53, QED 0.29
Compound (SMILES): Cc1nn(CC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)c2nc3ccccc3o2)C(C)C)C(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: VFMPJMHRXQPSDO-IGKWTDBASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 639.67, ALogP 0.09, HBA 12, HBD 3, PSA 215.8, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1ncc(=O)n(CC(=O)O)c1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: JNNCLTWCXKOVCW-NWVWQQAFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 625.64, ALogP -0.21, HBA 12, HBD 3, PSA 215.8, QED 0.22
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CC(=O)N(CC(=O)O)C1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: PGMFXNPXTIIUOD-NWVWQQAFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 612.64, ALogP 0.63, HBA 9, HBD 3, PSA 199.53, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1C(=O)CN(CC(=O)O)C1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: SBXVMTCSKRADGD-NWVWQQAFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 612.64, ALogP 0.63, HBA 9, HBD 3, PSA 199.53, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1C(=O)N(CC(=O)O)C(=O)C1(C)C)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: UFXGRDISHSOWGA-IGKWTDBASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 640.69, ALogP 1.41, HBA 9, HBD 3, PSA 199.53, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1C(=O)N(CC(=O)O)C(C)(C)C1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: QMODZZOBGZLJRU-IGKWTDBASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 640.69, ALogP 1.41, HBA 9, HBD 3, PSA 199.53, QED 0.23
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)C1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: WKOHZUBZWBMIIR-IGKWTDBASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 598.66, ALogP 1.11, HBA 8, HBD 3, PSA 182.46, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CC(=O)N(CC(=O)O)CC1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: BLAIHUXTZGRIMW-CNVLFFCLSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 626.67, ALogP 0.04, HBA 9, HBD 3, PSA 199.53, QED 0.27
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)C(=O)C1=O)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: TXXXXYGJIKZIRL-IGKWTDBASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 626.67, ALogP 0.04, HBA 9, HBD 3, PSA 199.53, QED 0.21
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)CC1)C(C)C)C(=O)c1nc2ccccc2o1
InChIKey: VOBNDVZWACLUFY-MZBJOSPHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 598.7, ALogP 0.99, HBA 9, HBD 3, PSA 165.39, QED 0.3
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1ccc(=O)n(CC(=O)O)c1=O)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: UOYDKNGOYGPDBX-MZBJOSPHSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 640.69, ALogP -0.75, HBA 10, HBD 4, PSA 205.98, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)CN1CCN(CC(=O)O)C(=O)C1=O)C(C)C)C(=O)C(=O)NCc1ccccc1
InChIKey: ZRYXPTMRIKHZOI-TUSQITKMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 642.71, ALogP -1.1, HBA 8, HBD 4, PSA 202.6, QED 0.18
Compound (SMILES): O=c1[nH]c2c(nc3cnccn32)c2ccccc12
InChIKey: DYAZPVTUJDWMKF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3230 nM (pChEMBL 5.489999771118164)
Descriptors: MW 236.23, ALogP 1.72, HBA 4, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): O=c1[nH]c2c(nc3ncccn32)c2ccccc12
InChIKey: ZREWYLZFFAQUQO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 5780 nM (pChEMBL 5.239999771118164)
Descriptors: MW 236.23, ALogP 1.72, HBA 4, HBD 1, PSA 63.05, QED 0.51
Compound (SMILES): O=c1[nH]c2c(nc3c4ccccc4ccn32)c2ccccc12
InChIKey: RARIGSUTWNWABP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 4110 nM (pChEMBL 5.389999866485596)
Descriptors: MW 285.31, ALogP 3.48, HBA 3, HBD 1, PSA 50.16, QED 0.47
Compound (SMILES): COC(=O)C(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)Cn1ccc(=O)n(CC(=O)O)c1=O)C(C)C)C(C)C
InChIKey: MUEIHMGFQGXGLO-YSSFQJQWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition of human NE assessed as Suc(OMe)-Ala-Ala-Pro-Val-pNA hydrolysis by spectrophotometry
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 565.58, ALogP -1.89, HBA 11, HBD 3, PSA 203.18, QED 0.19
Compound (SMILES): Cc1cccn2c1nc1c3ccccc3c(=O)[nH]c12
InChIKey: CRVJPGRMLNHQLC-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 3310 nM (pChEMBL 5.480000019073486)
Descriptors: MW 249.27, ALogP 2.64, HBA 3, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cc1ccn2c(c1)nc1c3ccccc3c(=O)[nH]c12
InChIKey: JEDKTAGQILYLBM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 249.27, ALogP 2.64, HBA 3, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cc1ccc2nc3c4ccccc4c(=O)[nH]c3n2c1
InChIKey: NESVGLWWFBOVIY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 4270 nM (pChEMBL 5.369999885559082)
Descriptors: MW 249.27, ALogP 2.64, HBA 3, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): Cc1ccn2c(n1)nc1c3ccccc3c(=O)[nH]c12
InChIKey: DPJGQPSYBWEMHW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 250.26, ALogP 2.03, HBA 4, HBD 1, PSA 63.05, QED 0.52
Compound (SMILES): COc1cc2nc3c4ccccc4c(=O)[nH]c3n2cn1
InChIKey: GYKBNNSJFMLXTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 266.26, ALogP 1.73, HBA 5, HBD 1, PSA 72.28, QED 0.57
Compound (SMILES): S=c1[nH]nc(-c2ccc(OCc3ccccc3)cc2)o1
InChIKey: DNJPRYZTAXMJSZ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 284.34, ALogP 3.98, HBA 4, HBD 1, PSA 51.05, QED 0.74
Compound (SMILES): S=c1[nH]nc(-c2cccc(OCc3ccccc3)c2)o1
InChIKey: YVTXJZDSFRUREA-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 284.34, ALogP 3.98, HBA 4, HBD 1, PSA 51.05, QED 0.74
Compound (SMILES): S=c1[nH]nc(C(c2ccccc2)c2ccccc2)s1
InChIKey: NYLCTMQHPFIJCL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 284.41, ALogP 4.38, HBA 3, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CC(=O)Nc3cccc4nonc34)C2=O)c1
InChIKey: WJXWNOGFPOLQSH-DHDCSXOGSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human recombinant FIH1
Measurement: IC50 = 45300 nM (pChEMBL 4.340000152587891)
Descriptors: MW 426.48, ALogP 3.07, HBA 8, HBD 1, PSA 97.56, QED 0.49
Compound (SMILES): COc1cccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc4nonc34)C2=O)c1
InChIKey: PWUJUZBGURGBGJ-WJDWOHSUSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human recombinant FIH1
Measurement: IC50 = 73100 nM (pChEMBL 4.139999866485596)
Descriptors: MW 440.51, ALogP 3.46, HBA 8, HBD 1, PSA 97.56, QED 0.46
Compound (SMILES): COc1ccccc1/C=C/c1cn2c(-c3ccc4ccccc4n3)nnc2s1
InChIKey: LEILYYNQIOHZQI-ZRDIBKRKSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human recombinant FIH1
Measurement: IC50 = 47500 nM (pChEMBL 4.320000171661377)
Descriptors: MW 384.46, ALogP 5.19, HBA 6, HBD 0, PSA 52.31, QED 0.43
Compound (SMILES): CC(=O)Nc1ccc(NC(=O)C(c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1
InChIKey: XQWUFIYFBUXPPP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 470.57, ALogP 3.8, HBA 5, HBD 2, PSA 81.75, QED 0.51
Compound (SMILES): CCC(=O)Nc1ccc(NC(=O)C(c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1
InChIKey: BTWIQQGVXBEERP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 484.6, ALogP 4.19, HBA 5, HBD 2, PSA 81.75, QED 0.47
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2C(=O)c2ccccc2)CC1
InChIKey: VYMHIEJMPWXTEV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 484.6, ALogP 3.67, HBA 5, HBD 2, PSA 81.75, QED 0.45
Compound (SMILES): Oc1cccc(-c2n[nH]c(=S)o2)c1
InChIKey: CNOGHDSTUCQSOV-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 18500 nM (pChEMBL 4.730000019073486)
Descriptors: MW 194.22, ALogP 2.1, HBA 4, HBD 2, PSA 62.05, QED 0.68
Compound (SMILES): CS[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-].[Na+].[Na+]
InChIKey: MXEMIIHIRYSLDE-OTUWWBTESA-L
Target: 3-isopropylmalate dehydrogenase (SINGLE PROTEIN), Thermus thermophilus
UniProt: Q5SIY4
Assay: Inhibition of Thermus thermophilus HB8 IPMDH assessed as formation of NADH by Lineweaver-Burke plot analysis
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 180.18, ALogP -0.75, HBA 4, HBD 3, PSA 94.83, QED 0.53
Compound (SMILES): NCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: RSVUNKKDIROCQS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 792 nM (pChEMBL 6.099999904632568)
Descriptors: MW 300.38, ALogP 2.5, HBA 3, HBD 2, PSA 75.95, QED 0.78
Compound (SMILES): CNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: XJPCNUDKTWEBSY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 306 nM (pChEMBL 6.510000228881836)
Descriptors: MW 314.41, ALogP 2.76, HBA 3, HBD 2, PSA 61.96, QED 0.76
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@@H]3[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: LTTDETGPYPVMCP-QOFIXJPPSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of radiolabeled 1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.02 nM (pChEMBL 10.699999809265137)
Descriptors: MW 402.62, ALogP 5.31, HBA 3, HBD 3, PSA 60.69, QED 0.53
Compound (SMILES): COc1ccccc1OCc1cn2c(-c3ccc4ccccc4n3)nnc2s1
InChIKey: XWNYFASWMJVWLC-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human recombinant FIH1
Measurement: IC50 = 41400 nM (pChEMBL 4.380000114440918)
Descriptors: MW 388.45, ALogP 4.59, HBA 7, HBD 0, PSA 61.54, QED 0.44
Compound (SMILES): CCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: AVHPWUACYYPSMI-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 328.44, ALogP 3.15, HBA 3, HBD 2, PSA 61.96, QED 0.68
Compound (SMILES): CCCNCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: CQNQTEGBNDNNMO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 487 nM (pChEMBL 6.309999942779541)
Descriptors: MW 342.46, ALogP 3.54, HBA 3, HBD 2, PSA 61.96, QED 0.65
Compound (SMILES): N#CC1=C2C(=NC1=O)c1cccc3c(N4CCSCC4)ccc2c13
InChIKey: BRPRPURMGRJSHP-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Inhibition of biotin-Bim peptide binding to Mcl1 (unknown origin) expressed in Escherichia coli BL21 by ELISA
Measurement: Ki = 45.71 nM (pChEMBL 7.340000152587891)
Descriptors: MW 331.4, ALogP 3.01, HBA 4, HBD 0, PSA 56.46, QED 0.81
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(NC(=O)C(C)(C)C)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: YFSSIQHSUILMJX-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 512.65, ALogP 4.83, HBA 5, HBD 2, PSA 81.75, QED 0.44
Compound (SMILES): CC(C)NCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: BNWDHFFDZARHMY-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 342.46, ALogP 3.54, HBA 3, HBD 2, PSA 61.96, QED 0.72
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCNC3CCCC3)c12
InChIKey: HTHJJCBRKUSTFT-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 368.5, ALogP 4.08, HBA 3, HBD 2, PSA 61.96, QED 0.69
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(NC(=O)c3ccccc3)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: HYKAZUGODDLGDY-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 532.64, ALogP 5.1, HBA 5, HBD 2, PSA 81.75, QED 0.31
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(NC(=O)Cc3ccccc3)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: DROQHOIPSJIPET-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 546.67, ALogP 5.03, HBA 5, HBD 2, PSA 81.75, QED 0.29
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(NC(=O)CCc3ccccc3)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: POMIGTJNLSPLAH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 560.7, ALogP 5.42, HBA 5, HBD 2, PSA 81.75, QED 0.25
Compound (SMILES): CN1CCN(CC(=O)Nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2C(=O)c2ccccc2)CC1
InChIKey: OHLDWTWMABSEOF-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 506.61, ALogP 4.51, HBA 5, HBD 2, PSA 81.75, QED 0.36
Compound (SMILES): S=c1[nH]nc(C(c2ccccc2)c2ccccc2)o1
InChIKey: YCCKTVQLIQQBMK-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 6760 nM (pChEMBL 5.170000076293945)
Descriptors: MW 268.34, ALogP 3.91, HBA 3, HBD 1, PSA 41.82, QED 0.73
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(F)cc1
InChIKey: QIERHADIMMFZNE-LCYFTJDESA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of FLK1
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 239.25, ALogP 3.32, HBA 1, HBD 1, PSA 29.1, QED 0.76
Compound (SMILES): CN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: AHCAMFIUFHMBFK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 328.44, ALogP 3.1, HBA 3, HBD 1, PSA 53.17, QED 0.78
Compound (SMILES): CCN(C)CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: XTGQHXCVZRGUAO-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 342.46, ALogP 3.49, HBA 3, HBD 1, PSA 53.17, QED 0.75
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: VQZPGRFOOZNFEY-XWVXGHASSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of radiolabeled 1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 402.62, ALogP 5.46, HBA 3, HBD 3, PSA 60.69, QED 0.41
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@@H]3[C@@H](CCCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: QLWQDZYKUNIPIY-OKIQOVQXSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of radiolabeled 1-alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 388.59, ALogP 5.07, HBA 3, HBD 3, PSA 60.69, QED 0.44
Compound (SMILES): COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc(S(N)(=O)=O)cc2)C1=O
InChIKey: HUWZZKARTFEKPG-ATVHPVEESA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human recombinant FIH1
Measurement: IC50 = 32100 nM (pChEMBL 4.489999771118164)
Descriptors: MW 477.59, ALogP 2.57, HBA 7, HBD 2, PSA 118.8, QED 0.46
Compound (SMILES): O=C(O)CCN1C(=O)/C(=C\c2ccc(-c3ccc(Cl)cc3)o2)SC1=S
InChIKey: YZLFZFALAZYTCI-NTEUORMPSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human recombinant FIH1
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 393.87, ALogP 4.28, HBA 5, HBD 1, PSA 70.75, QED 0.6
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCC3)c12
InChIKey: GRBCPJNRLNFZRM-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 354.48, ALogP 3.64, HBA 3, HBD 1, PSA 53.17, QED 0.76
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCC3)c12
InChIKey: WLLDZAMGIXUOIX-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 368.5, ALogP 4.03, HBA 3, HBD 1, PSA 53.17, QED 0.74
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(NC(=O)c3cccnc3)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: MKGQDGMXYNSOLI-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 5120 nM (pChEMBL 5.289999961853027)
Descriptors: MW 533.63, ALogP 4.49, HBA 6, HBD 2, PSA 94.64, QED 0.32
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCN3CCCCCC3)c12
InChIKey: MCPOSCCUUUPTRR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): CC1CCCCN1CCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: BOQKMDDOTKOYRK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.71
Compound (SMILES): C=C1[C@H](O)CC(=C/C=C2\CCC[C@]3(C)[C@@H]([C@@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@H]1O
InChIKey: UHMPCVGLSKFXHR-NAQZCRMNSA-N
Target: Vitamin D3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P13053
Assay: Displacement of [3H]1alpha,25-(OH)2D3 from rat recombinant full length VDR
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 416.65, ALogP 5.7, HBA 3, HBD 3, PSA 60.69, QED 0.49
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(NS(C)(=O)=O)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: SUSNZABWYKSXAH-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 15520 nM (pChEMBL 4.809999942779541)
Descriptors: MW 506.63, ALogP 3.22, HBA 6, HBD 2, PSA 98.82, QED 0.46
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(NS(=O)(=O)c3ccccc3)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: YYYKZBOSAIRGPP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 568.7, ALogP 4.65, HBA 6, HBD 2, PSA 98.82, QED 0.29
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(N(S(=O)(=O)c3ccccc3)S(=O)(=O)c3ccccc3)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: KCDLNXYAMQIANP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 708.86, ALogP 5.43, HBA 8, HBD 1, PSA 124.17, QED 0.18
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(NC(=O)c3cccc4ccccc34)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: ZBDTYDOIKGTAFL-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 582.7, ALogP 6.25, HBA 5, HBD 2, PSA 81.75, QED 0.21
Compound (SMILES): CN1CCN(C(C(=O)Nc2ccc(NC(=O)c3ccc4ccccc4c3)cc2C(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: NOJWVQHMJIGYRV-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 582.7, ALogP 6.25, HBA 5, HBD 2, PSA 81.75, QED 0.21
Compound (SMILES): CC1CCN(C(=O)Nc2ccc(NC(=O)C(c3ccccc3)N3CCN(C)CC3)c(C(=O)c3ccccc3)c2)CC1
InChIKey: GNNGNCHIXHINKM-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 553.71, ALogP 5.11, HBA 5, HBD 2, PSA 84.99, QED 0.4
Compound (SMILES): CC1CCCN(CCc2cccc3[nH]cc(S(=O)(=O)c4ccccc4)c23)C1
InChIKey: JBNMIXNIEIEPSS-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 382.53, ALogP 4.28, HBA 3, HBD 1, PSA 53.17, QED 0.72
Compound (SMILES): CCN(C)CCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: FWMIXTKPPHIFDD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 356.49, ALogP 3.89, HBA 3, HBD 1, PSA 53.17, QED 0.7
Compound (SMILES): CC(C)N(C(=O)Nc1ccc(NC(=O)C(c2ccccc2)N2CCN(C)CC2)c(C(=O)c2ccccc2)c1)C(C)C
InChIKey: GLWLQKDYKAXIRO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of ABCB1 overexpressed in human CCRF-CEM/VCR1000 cell assessed as inhibition of daunomycin efflux after 30 mins by FACS analysis
Measurement: EC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 555.72, ALogP 5.5, HBA 5, HBD 2, PSA 84.99, QED 0.34
Compound (SMILES): CC(C)NCCCc1cccc2[nH]cc(S(=O)(=O)c3ccccc3)c12
InChIKey: YHPHFVMVXIQRCD-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 356.49, ALogP 3.93, HBA 3, HBD 2, PSA 61.96, QED 0.63
Compound (SMILES): O=S(=O)(c1ccccc1)c1c[nH]c2cccc(CCCN3CCCCC3)c12
InChIKey: IZXAGSUHTCPYKG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of [3H]nisoxetine binding to human NET expressed in MDCK-Net6 cells after 2 hrs by scintillation counting
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 382.53, ALogP 4.42, HBA 3, HBD 1, PSA 53.17, QED 0.69
Compound (SMILES): S=c1[nH]nc(CCCc2n[nH]c(=S)o2)o1
InChIKey: XQFRUIPQODDPMN-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 244.3, ALogP 1.95, HBA 6, HBD 2, PSA 83.64, QED 0.8
Compound (SMILES): CCSc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)O)C2=O)cc1
InChIKey: LRDWWFDWWWFJIH-XDHOZWIPSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human recombinant FIH1
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 481.62, ALogP 4.94, HBA 7, HBD 1, PSA 75.43, QED 0.29
Compound (SMILES): O=C(CCN1C(=O)/C(=C\C=C\c2ccco2)SC1=S)Nc1cccc2nonc12
InChIKey: TVPSIKNFXCZGDK-HRVGAVMWSA-N
Target: Hypoxia-inducible factor 1-alpha inhibitor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NWT6
Assay: Inhibition of human recombinant FIH1
Measurement: IC50 = 48600 nM (pChEMBL 4.309999942779541)
Descriptors: MW 426.48, ALogP 3.6, HBA 8, HBD 1, PSA 101.47, QED 0.47
Compound (SMILES): S=c1[nH]nc(Cc2n[nH]c(=S)o2)o1
InChIKey: FIBRGBFKOVAXHJ-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 4420 nM (pChEMBL 5.360000133514404)
Descriptors: MW 216.25, ALogP 1.37, HBA 6, HBD 2, PSA 83.64, QED 0.74
Compound (SMILES): CC(C)(C)[Si](C)(C)Oc1ccc(-c2n[nH]c(=S)s2)cc1
InChIKey: CMLJMCBEQZOTNY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 324.55
Compound (SMILES): Oc1ccc(-c2n[nH]c(=S)s2)cc1
InChIKey: SPCOJHSDAVLPJE-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 210.28, ALogP 2.57, HBA 4, HBD 2, PSA 48.91, QED 0.71
Compound (SMILES): S=c1[nH]nc(-c2ccncc2)s1
InChIKey: BSPHQWQMWIUIPM-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 2470 nM (pChEMBL 5.610000133514404)
Descriptors: MW 195.27, ALogP 2.26, HBA 4, HBD 1, PSA 41.57, QED 0.71
Compound (SMILES): S=c1[nH]nc(Cc2n[nH]c(=S)s2)s1
InChIKey: XUFJHTRVFXOZOI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mashroom tyrosinase
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 248.38, ALogP 2.31, HBA 6, HBD 2, PSA 57.36, QED 0.8