lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC[C@@H]1[C@@H]1C[S+]([O-])[C@@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-LCCWGKBJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Displacement of [3H]NMS from human muscarinic M2 receptor expressed in CHO cells
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): CN1CCC[C@H]1[C@H]1C[S+]([O-])[C@](c2ccccc2)(C2CCCCC2)O1
InChIKey: UNZBDOQVZFAUNP-SLLHVTCXSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 537.03 nM (pChEMBL 6.269999980926514)
Descriptors: MW 347.52, ALogP 3.66, HBA 3, HBD 0, PSA 35.53, QED 0.78
Compound (SMILES): Oc1ccc(Cc2nnc3ccc(-c4ccccc4)cn23)cc1
InChIKey: AIZTYZRNBCCRMR-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: In Vitro Assay: A PCR product covering residues 1058-1365 of c-Met (c-Met kinase domain) is generated from Human Liver QuickClone cDNA (Invitrogen) using forward primer 5'-ATTGACGGATCCATGCTAAATCCAGAGCTGGTCCAGGCA-3' (SEQ ID NO. 1) and reverse primer 5'-ACAACAGAATTCAATACGGAGCGACACATTTTACGTT-3' (SEQ ID NO. 2). The PCR product is cloned into a modified pFastBac 1 expression vector (harboring the gene for S. japonicum glutathione S-transferase immediately upstream of the multiple cloning site) using standard molecular biological techniques. The GST-c-Met kinase domain fusion (GST-Met) gene is transposed into full-length baculovirus DNA using the BacToBac system (Invitrogen). High5 cells are infected with the recombinant baculovirus for 72 h at 27 C. The infected cells are harvested by centrifugation and the pellet is stored at -80 C. The pellet is resuspended in buffer A (50 mM HEPES, pH 8.0, 0.25 M NaCl, 10 mM 2-mercaptoethanol, 10% (w/v) glycerol, 0.5% (v/v) protease.
Measurement: Ki = 1231.2 nM (pChEMBL 5.909999847412109)
Descriptors: MW 301.35, ALogP 3.69, HBA 4, HBD 1, PSA 50.42, QED 0.63
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccccc5)nn34)ccnc2c1
InChIKey: HEAIZQNMNCHNFD-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 383.41, ALogP 3.93, HBA 7, HBD 0, PSA 74.43, QED 0.46
Compound (SMILES): COc1ccc2c(OCc3nnc4ccc(-c5ccc(F)cc5)nn34)ccnc2c1
InChIKey: HZBHYZXMLODTCA-UHFFFAOYSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of HGF-mediated c-Met phosphorylation in serum-starved human PC2 cells
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 401.4, ALogP 4.07, HBA 7, HBD 0, PSA 74.43, QED 0.44
Compound (SMILES): COC(=O)[C@H]1[C@@H](c2ccccc2)C[C@@H]2CC[C@H]1N2C.Cl
InChIKey: LTKIILYBJZQLLW-PEVLCXCCSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 556 nM (pChEMBL 6.25)
Descriptors: MW 259.35, ALogP 2.43, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@H]2C=C(Br)Br)N3C)cc1.Cl
InChIKey: OHTMMULBWQHGBT-JRJWNBDDSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 399.17, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: DNTKPSJIKIXCOA-VZXSFKIWSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 419.59, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): Cc1ccc([C@H]2C[C@@H]3CC[C@H]([C@@H]2C=C(Br)Br)N3C)cc1.Cl
InChIKey: OHTMMULBWQHGBT-AAPAXJHYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 399.17, ALogP 5.19, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): CN1[C@H]2CC[C@@H]1[C@H](C=C(Br)Br)[C@@H](c1ccc(Cl)cc1)C2.Cl
InChIKey: DNTKPSJIKIXCOA-BPNKVWISSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]nisoxetine from norepinephrine transporter
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 419.59, ALogP 5.54, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC(Cl)(C3)C1)C2
InChIKey: CYHYJGARVSULIA-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 355.87, ALogP 4.26, HBA 3, HBD 2, PSA 54.02, QED 0.64
Compound (SMILES): CCC12CC3CC(C1)CC(C(=O)NNc1cccc4ncccc14)(C3)C2
InChIKey: RAJZQEGBKJYJIK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 349.48, ALogP 4.67, HBA 3, HBD 2, PSA 54.02, QED 0.79
Compound (SMILES): O=C(NNc1cccc2ncccc12)C12CC3CC(CC(O)(C3)C1)C2
InChIKey: YPJOCOJIDCUMRT-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 2238.72 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.42, ALogP 3.01, HBA 4, HBD 3, PSA 74.25, QED 0.75
Compound (SMILES): COc1ccc(C2(C(=O)NNc3cccc4ncccc34)CCCCC2)cc1
InChIKey: XJSCYFHIZWNRFK-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 51.29 nM (pChEMBL 7.289999961853027)
Descriptors: MW 375.47, ALogP 4.59, HBA 4, HBD 2, PSA 63.25, QED 0.64
Compound (SMILES): O=C(NNc1cccc2ncccc12)C1(c2ccccc2F)CCCCC1
InChIKey: SGNWRWYLGDKDCE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor expressed in human 1321N1 cells assessed as benzoyl-ATP-induced calcium flux by FLIPR assay
Measurement: IC50 = 323.59 nM (pChEMBL 6.489999771118164)
Descriptors: MW 363.44, ALogP 4.72, HBA 3, HBD 2, PSA 54.02, QED 0.66
Compound (SMILES): C[C@H]1C[C@@](C)(CCCCCCCCCCCCc2ccccc2)OC1=O
InChIKey: FAIZHPBXQAJJPL-XUZZJYLKSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Mus musculus
UniProt: P23204
Assay: Transactivation of mouse PPARalpha expressed in CV1 cells
Measurement: EC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 358.57, ALogP 6.86, HBA 2, HBD 0, PSA 26.3, QED 0.28
Compound (SMILES): CC(C)c1cc2c(c(O)c1O)[C@@]1(C(=O)O)CCCC(C)(C)[C@@H]1CC2
InChIKey: QRYRORQUOLYVBU-VBKZILBWSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 332.44, ALogP 4.32, HBA 3, HBD 3, PSA 77.76, QED 0.71
Compound (SMILES): COc1cc([C@H]2OC[C@](O)(Cc3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c3)[C@@H]2COC[C@H]2O[C@@](CO)(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@@H]2O)ccc1O
InChIKey: NVEGRZMDXHGAHQ-ZBBDYMFJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement [3H]DPCPX from of human adenosine A1 receptor at high affinity state expressed in CHO cells
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 862.83, ALogP -5.11, HBA 22, HBD 13, PSA 346.06, QED 0.08
Compound (SMILES): O=C(O)c1cc(O)c2c(c1)[C@@H]([C@H]1c3cc(C(=O)O)cc(O)c3C(=O)c3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cccc31)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O
InChIKey: IPQVTOJGNYVQEO-AIFLABODSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain containing I (HKDC1) in the hexokinase 1 selectivity assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 862.75, ALogP -1.1, HBA 18, HBD 12, PSA 347.96, QED 0.1
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)cc1)c1c(O)cccc1O
InChIKey: KOAPDMKKECXPHX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Mixed inhibition of AChE (unknown origin) using acetylthiocholine iodide as substrate incubated for 30 mins by Lineweaver-Burk plot analysis
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 342.43, ALogP 4.96, HBA 4, HBD 3, PSA 77.76, QED 0.42
Compound (SMILES): O=C(CCCCCCCCc1ccc(O)c(O)c1)c1c(O)cccc1O
InChIKey: HCOZRFYGIFMIEX-UHFFFAOYSA-N
Target: Pancreatic alpha-amylase (SINGLE PROTEIN), Sus scrofa
UniProt: P00690
Assay: Inhibition of porcine pancreatic alpha-amylase using starch as substrate after 30 mins by iodine reagent based assay
Measurement: IC50 = 10630 nM (pChEMBL 4.96999979019165)
Descriptors: MW 358.43, ALogP 4.67, HBA 5, HBD 4, PSA 97.99, QED 0.28
Compound (SMILES): COc1cc([C@@H]2CC(=O)c3c(O)cc(O)cc3O2)ccc1O
InChIKey: FTODBIPDTXRIGS-ZDUSSCGKSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of CYP1A2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 302.28, ALogP 2.52, HBA 6, HBD 3, PSA 96.22, QED 0.79
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2cccc(O)c12
InChIKey: SZMQXDYEGKRZDG-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 = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2cccc(O)c2)oc2ccc(O)cc12
InChIKey: YHLLABKHTFWHSZ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2cccc(O)c12
InChIKey: OKRNDQLCMXUCGG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)oc2ccc(O)cc12
InChIKey: FFULTBKXWHYHFQ-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 = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 254.24, ALogP 2.87, HBA 4, HBD 2, PSA 70.67, QED 0.7
Compound (SMILES): CN1CCCCC1c1c(O)cc(O)c2c(=O)cc(-c3ccccc3)oc12
InChIKey: BBZGOLNDVQZCIH-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 351.4, ALogP 4.03, HBA 5, HBD 2, PSA 73.91, QED 0.73
Compound (SMILES): O=c1cc(-c2ccccc2)oc2c(C3CCCCN3)c(O)cc(O)c12
InChIKey: QNBKXTFSOOMMAF-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 3.69, HBA 5, HBD 3, PSA 82.7, QED 0.66
Compound (SMILES): COc1cc(O)c(C2CCCCN2C)c2oc(-c3ccccc3)cc(=O)c12
InChIKey: XLJBNMLKEZOFPM-UHFFFAOYSA-N
Target: Dual specificity tyrosine-phosphorylation-regulated kinase 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63470
Assay: Inhibition of GST-tagged rat recombinant DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.43, ALogP 4.33, HBA 5, HBD 1, PSA 62.91, QED 0.75
Compound (SMILES): O=C(OC[C@H]1O[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1O)c1cc(O)c(O)c(O)c1
InChIKey: RATQVALKDAUZBW-XPMKZLBQSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE (unknown origin) by spectrophotometric based Ellman's method
Measurement: IC50 = 11860 nM (pChEMBL 4.929999828338623)
Descriptors: MW 788.58, ALogP 0.7, HBA 22, HBD 13, PSA 377.42, QED 0.06
Compound (SMILES): CCCCCC1=CC(=O)C=C(OC)C1=O
InChIKey: WLWIMKWZMGJRBS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of human recombinant 5-LOX assessed as reduction in LTB4 level using 800 uM arachidonic acid as substrate preincubated with enzyme for 10 mins followed by substrate addition and measured after 10 mins by ELISA
Measurement: IC50 = 1370 nM (pChEMBL 5.860000133514404)
Descriptors: MW 208.26, ALogP 2.18, HBA 3, HBD 0, PSA 43.37, QED 0.51
Compound (SMILES): C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIKey: NIKHGUQULKYIGE-OTCXFQBHSA-N
Target: Dihydroorotate dehydrogenase (fumarate) (SINGLE PROTEIN), Leishmania major
UniProt: Q4QEW7
Assay: Inhibition of recombinant oligo-histidine-tagged Leishmania major DHODH expressed in Escherichia coli BL21(DE3) cells using DHO as substrate measured after 60 secs
Measurement: IC50 = 31500 nM (pChEMBL 4.5)
Descriptors: MW 302.46, ALogP 5.04, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)c2ccc(S(=O)(=O)F)cc2)[C@@H](O)[C@H]1O
InChIKey: AQZGKOBMIMVGMG-XNIJJKJLSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Displacement of 8-azido[alpha-32P]ATP from human MDR1 expressed in baculovirus infected insect cell membranes by phosphorimaging method
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 453.41, ALogP -0.46, HBA 12, HBD 3, PSA 179.75, QED 0.34
Compound (SMILES): CNc1nccc(-c2nc(C3CCNCC3)[nH]c2-c2cccc(C(F)(F)F)c2)n1
InChIKey: RHBGODQVOKDULK-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 402.42, ALogP 4.06, HBA 5, HBD 3, PSA 78.52, QED 0.61
Compound (SMILES): CC1CCC(c2nc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)CC1
InChIKey: RDGQRZYRTFWBJR-UHFFFAOYSA-N
Target: Ribosomal protein S6 kinase alpha-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51812
Assay: Inhibition of human RSK2
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 335.43, ALogP 5.57, HBA 2, HBD 1, PSA 41.57, QED 0.68
Compound (SMILES): CS(=O)(=O)O.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YLMAHDNUQAMNNX-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Antiproliferative activity against K562 cells expressing Bcr-Abl
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 493.62, ALogP 4.59, HBA 7, HBD 2, PSA 86.28, QED 0.39
Compound (SMILES): BrC1C(Br)C(Br)C(Br)C(Br)C1Br
InChIKey: QFQZKISCBJKVHI-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 557.54, ALogP 4.58, HBA 0, HBD 0, PSA 0, QED 0.38
Compound (SMILES): O=C1NS(=O)(=O)Nc2nc[nH]c21
InChIKey: BSAXWMSAVVOOHO-UHFFFAOYSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 188.17, ALogP -1.19, HBA 4, HBD 3, PSA 103.95, QED 0.48
Compound (SMILES): O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: JCAQMQLAHNGVPY-UUOKFMHZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 400.26, ALogP -2.99, HBA 10, HBD 6, PSA 209.54, QED 0.28
Compound (SMILES): O=C1NS(=O)(=O)Nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: IHLOTZVBEUFDMD-UUOKFMHZSA-N
Target: Bifunctional purine biosynthesis protein ATIC (SINGLE PROTEIN), Homo sapiens
UniProt: P31939
Assay: Inhibition of human recombinant AICAR transformylase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 320.28, ALogP -3.11, HBA 9, HBD 5, PSA 163.01, QED 0.38
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CCCNC(=N)N)C(N)=O
InChIKey: XVOCEQLNJQGCQG-ACRSGXKRSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His9 ghrelin from SNAP-tagged human GHSR expressed in HEK293T cells after 3 hrs by HTRF assay
Measurement: Ki = 76.7 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1516.86
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CCCCN)C(N)=O
InChIKey: ZGQSDHNDIKTEJD-XLAQBFAFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inverse agonist activity at human wild type ghrelin receptor expressed in african green monkey COS7 cells assessed as inhibition of constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 891.13, ALogP 3.13, HBA 8, HBD 10, PSA 272.21, QED 0.04
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)N)C(N)=O
InChIKey: SHJLXMWODYAZLK-JKHVPLMQSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Agonist activity at human wild type ghrelin receptor expressed in african green monkey COS7 cells assessed as stimulation of constitutively stimulated inositol phosphate accumulation
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 834.03, ALogP 3.03, HBA 7, HBD 9, PSA 246.19, QED 0.05
Compound (SMILES): CCCCCCCC(=O)OC[C@H](NC(=O)CNC(=O)[C@@H](N)CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: JSRSZGUKOAXAJV-MXAPAKLGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Displacement of [125I]-His-ghrelin from human ghrelin receptor expressed in COS7 cells incubated for 75 mins by scintillation counting based assay
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 3314.85
Compound (SMILES): CC1=C(C(=O)c2ccccc2)[C@H](c2cccc(O)c2)NC(=S)N1C
InChIKey: JGBBILLMZPWNFU-KRWDZBQOSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of Eg5 basal ATPase activity (unknown origin)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 338.43, ALogP 3.41, HBA 3, HBD 2, PSA 52.57, QED 0.66
Compound (SMILES): CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc1C)C2
InChIKey: ARPODLIKPAMHSH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of Bcr-Abl E255V mutant
Measurement: IC50 < 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 550.55, ALogP 5.17, HBA 7, HBD 2, PSA 108.28, QED 0.36
Compound (SMILES): NC(=O)c1cccc(-c2cc(Nc3ccc(OC(F)(F)F)cc3)ncn2)c1
InChIKey: WEVYNIUIFUYDGI-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 374.32, ALogP 3.88, HBA 5, HBD 2, PSA 90.13, QED 0.71
Compound (SMILES): CC(=O)N[C@H](CS)C(=O)O
InChIKey: PWKSKIMOESPYIA-SCSAIBSYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX15 (SINGLE PROTEIN), Homo sapiens
UniProt: P16050
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of 15-hLO (15-human lipoxygenase). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): O=C(CSc1nc(C2CCCCC2)nc2ccccc12)NCc1ccco1
InChIKey: TUMJQFRANSTLTQ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 381.5, ALogP 4.68, HBA 5, HBD 1, PSA 68.02, QED 0.5
Compound (SMILES): NC(=S)N/N=C/c1c(O)ccc2ccccc12
InChIKey: INVDVNVYLCEPSF-VGOFMYFVSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 245.31, ALogP 1.71, HBA 3, HBD 3, PSA 70.64, QED 0.43
Compound (SMILES): COC(=O)Nc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: MPZVHKLZCUEJFO-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 275.31, ALogP 2.02, HBA 3, HBD 3, PSA 83.22, QED 0.8
Compound (SMILES): COC(=O)c1ccc2occ(CCNC(=O)C3CCCC3)c2c1
InChIKey: CUUQICZMRYXTLF-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 18.2 nM (pChEMBL 7.739999771118164)
Descriptors: MW 315.37, ALogP 3.07, HBA 4, HBD 1, PSA 68.54, QED 0.86
Compound (SMILES): NC(=O)c1ccc2occ(CCNC(=O)c3ccco3)c2c1
InChIKey: XSVQVVXJSFYREP-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 67.61 nM (pChEMBL 7.170000076293945)
Descriptors: MW 298.3, ALogP 2.1, HBA 4, HBD 2, PSA 98.47, QED 0.75
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)C(C)C)c2c1
InChIKey: CQWNTRFWWAONMJ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Displacement of [125I]iodomelatonin from MT3/QR2 melatonin binding site expressed in CHO cells
Measurement: IC50 = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 304.35, ALogP 2.93, HBA 4, HBD 2, PSA 80.57, QED 0.89
Compound (SMILES): COC(=O)Nc1ccc2occ(CCNC(=O)c3ccco3)c2c1
InChIKey: VFPAHXTUSUVJEM-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 328.32, ALogP 3.18, HBA 5, HBD 2, PSA 93.71, QED 0.75
Compound (SMILES): C=CCC(=O)NCCc1coc2ccc(NC(=O)OC)cc12
InChIKey: UOEGGYOPOMYPQQ-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of 2-[125I]iodomelatonin from human MT2 receptor expressed in HEK293 cells
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 302.33, ALogP 2.85, HBA 4, HBD 2, PSA 80.57, QED 0.8
Compound (SMILES): C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\NC(=O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)NC1=O
InChIKey: BPYKTIZUTYGOLE-IFADSCNNSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 584.67, ALogP 4.53, HBA 4, HBD 6, PSA 164.38, QED 0.21
Compound (SMILES): Cc1ccc(N(C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIKey: AFMKTQHRDBNAKW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 275.37, ALogP 3.13, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): Nc1ncnc2c1ncn2C[C@H](O)CO
InChIKey: GSLQFBVNOFBPRJ-YFKPBYRVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 209.21, ALogP -1.24, HBA 7, HBD 3, PSA 110.08, QED 0.58
Compound (SMILES): NC(=O)c1ncn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIKey: IWUCXVSUMQZMFG-AFCXAGJDSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 244.21, ALogP -3.01, HBA 8, HBD 4, PSA 143.72, QED 0.44
Compound (SMILES): Cc1nc2sc3c(c2c2n[nH]c(=S)n12)CCCC3
InChIKey: XVKYVKUHLSBCQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CCPA from rat adenosine A1 receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 276.39, ALogP 3.19, HBA 5, HBD 1, PSA 45.98, QED 0.64
Compound (SMILES): S=c1[nH]nc2c3c4c(sc3nc(-c3ccccc3)n12)CCCC4
InChIKey: PQXOHDIQJFCWFC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Inhibition of rat striatal adenosine A2A receptor using [3H]MXS-2 measured after 30 mins by liquid scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 338.46, ALogP 4.55, HBA 5, HBD 1, PSA 45.98, QED 0.52
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N(C)S(C)(=O)=O)c4)CC3)cccc2n1
InChIKey: BRKQFOZQLBPTGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 467.64, ALogP 4.27, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(NS(=O)(=O)C(C)C)c4)CC3)cccc2n1
InChIKey: XTIIULLLRGBXKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 481.66, ALogP 5.03, HBA 5, HBD 1, PSA 71.53, QED 0.46
Compound (SMILES): Cc1ccc2c(OCCN3CCC(Cc4cccc(N5CCCS5(=O)=O)c4)CC3)cccc2n1
InChIKey: WQRVLZPCOXHNAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.65, ALogP 4.42, HBA 5, HBD 0, PSA 62.74, QED 0.5
Compound (SMILES): COc1ccc(CC2CCN(CCOc3cccc4nc(C)ccc34)CC2)cc1NS(C)(=O)=O
InChIKey: WTSMHXPVVATNPR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Displacement of [3H]5HT from human recombinant 5HT1D receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 483.63, ALogP 4.26, HBA 6, HBD 1, PSA 80.76, QED 0.49
Compound (SMILES): CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](N)c3ccc(O)cc3)[C@H]2SC1
InChIKey: BOEGTKLJZSQCCD-UEKVPHQBSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 363.39, ALogP 0.15, HBA 6, HBD 4, PSA 132.96, QED 0.56
Compound (SMILES): C[C@]12CC[C@@H]3c4ccc(OS(=O)(=O)O)cc4CC[C@H]3[C@@H]1CCC2=O
InChIKey: JKKFKPJIXZFSSB-CBZIJGRNSA-N
Target: Solute carrier family 22 member 20 (SINGLE PROTEIN), Mus musculus
UniProt: Q80UJ1
Assay: Inhibition of mouse Oat6-mediated [3H]ES uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 350.44, ALogP 3.29, HBA 4, HBD 1, PSA 80.67, QED 0.83
Compound (SMILES): COc1cc(Br)cc2cc(C(=O)Nc3ccccc3)c(=O)oc12
InChIKey: LIBPMSGKTCOWCM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 374.19, ALogP 3.82, HBA 4, HBD 1, PSA 68.54, QED 0.71
Compound (SMILES): O=C(Nc1ccccc1)c1cc2c(ccc3ccccc32)oc1=O
InChIKey: KGKLIFKFUPGIEE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human thrombin
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 315.33, ALogP 4.2, HBA 3, HBD 1, PSA 59.31, QED 0.45
Compound (SMILES): O=C(Nc1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: BSNFVFFEEGERCW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP 2.75, HBA 4, HBD 2, PSA 79.54, QED 0.71
Compound (SMILES): O=S(=O)(NCCCN1CCN(c2ccc(Cl)c(Cl)c2)CC1)c1ccc2ccccc2c1
InChIKey: SBUQDLLDTGCUFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 478.45, ALogP 4.64, HBA 4, HBD 1, PSA 52.65, QED 0.5
Compound (SMILES): COc1ccc2cc(C(=O)Nc3ccccc3)c(=O)oc2c1
InChIKey: NCOKDWPQUADBOP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human factor 10a
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 295.29, ALogP 3.05, HBA 4, HBD 1, PSA 68.54, QED 0.75
Compound (SMILES): O=C(Oc1ccccc1)c1cc2ccccc2oc1=O
InChIKey: OZSQFAOGBXJZMW-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 = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 266.25, ALogP 3.01, HBA 4, HBD 0, PSA 56.51, QED 0.41
Compound (SMILES): COc1ccc(CCN(C)CCN2CCCCC2)cc1
InChIKey: HFIXKYCVEYCJOY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity at SERT
Measurement: Ki = 52647 nM (pChEMBL 4.28000020980835)
Descriptors: MW 276.42, ALogP 2.66, HBA 3, HBD 0, PSA 15.71, QED 0.76
Compound (SMILES): CN(CCc1ccc(OC(F)(F)F)cc1)CCN1CCCC1
InChIKey: WXNMBSMVRGWTNC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity at DAT
Measurement: Ki = 6331 nM (pChEMBL 5.199999809265137)
Descriptors: MW 316.37, ALogP 3.16, HBA 3, HBD 0, PSA 15.71, QED 0.77
Compound (SMILES): Cn1c(-c2ccccc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: AMRNFCHSNOKVDZ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 323.83, ALogP 4.61, HBA 3, HBD 0, PSA 30.71, QED 0.7
Compound (SMILES): Cn1c(-c2ccc(O)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: WTQKKLLPYZOULB-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Cn1c(-c2ccccc2O)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: RXQRMKXPLSFHNN-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): C[C@H]1CN(CCO)CCN1c1cc2[nH]c(SC(C)(C)C)nc2cc1Cl
InChIKey: PRUISXHHETXRED-LBPRGKRZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human delta opioid receptor expressed in CHO cell membrane by [35S]GTPgammaS binding assay
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.96, ALogP 3.61, HBA 5, HBD 2, PSA 55.39, QED 0.79
Compound (SMILES): COc1ccc(S(=O)(=O)NC(C)CCN2CCN(c3cccc(C(F)(F)F)c3)CC2)cc1
InChIKey: ARWQQHFFCBOLCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human recombinant 5HT2A receptor expressed in CHOK1 cell membrane
Measurement: IC50 = 1824 nM (pChEMBL 5.739999771118164)
Descriptors: MW 471.55, ALogP 3.59, HBA 5, HBD 1, PSA 61.88, QED 0.64
Compound (SMILES): CC(C)(C)CC(=O)c1cccc(Cc2c[nH]cn2)c1
InChIKey: SHQNNJIERWMYHK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 256.35, ALogP 3.62, HBA 2, HBD 1, PSA 45.75, QED 0.85
Compound (SMILES): CC(C)(C)C#Cc1cccc(Cc2c[nH]cn2)c1
InChIKey: KZWRVJZTROHTQZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 238.33, ALogP 3.4, HBA 1, HBD 1, PSA 28.68, QED 0.8
Compound (SMILES): Cn1c(-c2cccc(O)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PIMSKOVVWSNBGX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 339.83, ALogP 4.31, HBA 4, HBD 1, PSA 50.94, QED 0.77
Compound (SMILES): Cn1c(-c2ccc(OC(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: ORACBUKRQCFDKX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2ccccc2OC(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: JGPTYPUUBLBVQQ-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2cccc(OC(F)(F)F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HZCDXSQWAXTCAH-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 407.82, ALogP 5.5, HBA 4, HBD 0, PSA 39.94, QED 0.57
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: PWFIVVWXVGTAHD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): O=S1(=O)CCN(c2cnc(-c3ccc(C(F)(F)F)cc3)c(-c3ccncc3Cl)n2)CC1
InChIKey: BXHXLZHBDIEPER-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Antagonist activity at rat CB1 receptor in SF9 cells assessed as inhibition of CP-55940-stimulated GTPgammaS binding
Measurement: Ki = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 468.89, ALogP 4.11, HBA 6, HBD 0, PSA 76.05, QED 0.58
Compound (SMILES): O=C(O)Cc1coc(-c2ccc(F)cc2)n1
InChIKey: NSXNTASTGRAOHP-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 = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 221.19, ALogP 2.11, HBA 3, HBD 1, PSA 63.33, QED 0.86
Compound (SMILES): Cn1c(-c2ccccc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: HSVNFDUPXHVBSA-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cn1c(-c2cccc(Cl)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: NQHSJELQQVWZJD-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 358.27, ALogP 5.26, HBA 3, HBD 0, PSA 30.71, QED 0.64
Compound (SMILES): Cn1c(-c2ccc(F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UYAYFLIYMDGFPR-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2ccccc2F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QWPFWVRPEFMTNO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): Cn1c(-c2cccc(F)c2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: QIZUXQUFXCPBPX-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 341.82, ALogP 4.74, HBA 3, HBD 0, PSA 30.71, QED 0.69
Compound (SMILES): N[C@@H](Cn1c(=O)c(-c2ccc(COCC(=O)O)cc2)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: VNZZTXDBRSOFHQ-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated calcium flux
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 571.53, ALogP 4.18, HBA 7, HBD 2, PSA 116.55, QED 0.28
Compound (SMILES): O=C(O)c1cc(CCc2ccc(Cl)cc2)c[nH]1
InChIKey: JXYKONJPFAHRTG-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to human recombinant DAAO at 520 nm spectral modification by stopped flow spectrophotometric analysis in presence of FAD
Measurement: Kd = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 249.7, ALogP 3.15, HBA 1, HBD 2, PSA 53.09, QED 0.87
Compound (SMILES): O=C(O)c1ccc[nH]1
InChIKey: WRHZVMBBRYBTKZ-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Inhibition of pig DAAO assessed as D-Serine conversion to H2O2 by spectrophotometric analysis
Measurement: IC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 111.1, ALogP 0.71, HBA 1, HBD 2, PSA 53.09, QED 0.56
Compound (SMILES): O=C(O)c1cc2sccc2[nH]1
InChIKey: PMHDSACGRKBACK-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 167.19, ALogP 1.93, HBA 2, HBD 2, PSA 53.09, QED 0.68
Compound (SMILES): CC1CC(C)(C)N=C(c2cccc(Cc3c[nH]cn3)c2)O1
InChIKey: APQJKSFOISLQFF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 283.38, ALogP 3.33, HBA 3, HBD 1, PSA 50.27, QED 0.94
Compound (SMILES): c1ccc(C[C@@H]2COC(c3cccc(Cc4c[nH]cn4)c3)=N2)cc1
InChIKey: CMXALEKLGZDBSD-LJQANCHMSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Agonist activity at human histamine H3 receptor assessed as effect on [35S]GTPgammaS binding
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 317.39, ALogP 3.39, HBA 3, HBD 1, PSA 50.27, QED 0.78
Compound (SMILES): Cn1c(-c2ccc(C(F)(F)F)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: BTXMBHFNWIETNI-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 391.82, ALogP 5.62, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccccc2C(F)(F)F)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: UQVNBHWADMNPJM-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 391.82, ALogP 5.62, HBA 3, HBD 0, PSA 30.71, QED 0.58
Compound (SMILES): Cn1c(-c2ccc(I)cc2)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIKey: CCIVUCGOJMDSLK-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 449.72, ALogP 5.21, HBA 3, HBD 0, PSA 30.71, QED 0.51
Compound (SMILES): Cc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: BIRQMROLZMWVQO-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 337.85, ALogP 4.91, HBA 3, HBD 0, PSA 30.71, QED 0.68
Compound (SMILES): COc1ccccc1-c1nnc(C2(c3ccc(Cl)cc3)CCC2)n1C
InChIKey: ZVHDYQKHKNEHDW-UHFFFAOYSA-N
Target: 11-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P80365
Assay: Inhibition of human 11beta HSD2
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 353.85, ALogP 4.61, HBA 4, HBD 0, PSA 39.94, QED 0.69
Compound (SMILES): CC(C)(O)CCn1c(=O)n(C(=O)N[C@H](C(N)=O)C(C)(C)C)c2ccccc21
InChIKey: GGNIFXBIJCNXCT-CQSZACIVSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of [3H]SR141716A from human CB1 receptor
Measurement: Ki = 1459 nM (pChEMBL 5.840000152587891)
Descriptors: MW 376.46, ALogP 1.42, HBA 6, HBD 3, PSA 119.35, QED 0.73
Compound (SMILES): O=C(NO)C(CNS(=O)(=O)c1ccc(C(F)(F)F)cc1)NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIKey: KMXBOSHQPUWBNW-UHFFFAOYSA-N
Target: Stromelysin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P09238
Assay: Inhibition of human recombinant MMP10
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 535.44, ALogP 1.86, HBA 6, HBD 4, PSA 141.67, QED 0.23
Compound (SMILES): COc1cccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](NCCCC(=O)O)c3ccccc3)c2=O)c1F
InChIKey: FWSQRSDDLDNXGE-VWLOTQADSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated calcium flux
Measurement: IC50 = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 617.57, ALogP 5.23, HBA 7, HBD 2, PSA 102.56, QED 0.17
Compound (SMILES): O=C(O)CCCN[C@@H](Cn1c(=O)c(-c2ccccc2Cl)cn(Cc2c(F)cccc2C(F)(F)F)c1=O)c1ccccc1
InChIKey: WXJLFSUTNCMCGA-SANMLTNESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR expressed in RBL cells assessed as inhibition of GnRH-stimulated calcium flux
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 604, ALogP 5.73, HBA 6, HBD 2, PSA 93.33, QED 0.17
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)Nc2ccc([N+](=O)[O-])cc2)cc1
InChIKey: GWBPFRGXNGPPMF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 335.34, ALogP 2.35, HBA 5, HBD 2, PSA 118.41, QED 0.64