lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(C)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: GUPPDYZJXHNSCX-MCJVGQIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 283.37, ALogP 3.16, HBA 3, HBD 1, PSA 38.33, QED 0.88
Compound (SMILES): CCCc1cc(Oc2ccc(-c3ccccc3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: GBIOHEUFDWLGGW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 553.68, ALogP 7.97, HBA 6, HBD 1, PSA 73.86, QED 0.18
Compound (SMILES): NNC(N)=O
InChIKey: DUIOPKIIICUYRZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human liver monoamine oxidase B
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 75.07, ALogP -1.47, HBA 2, HBD 3, PSA 81.14, QED 0.19
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccccc2Cl)c1
InChIKey: OXPRZPUBZAFTGS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(OC)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: QWLOIDFBXKSSOB-MCJVGQIASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 299.37, ALogP 2.86, HBA 4, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): CCC(=O)OC1CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12C
InChIKey: PDMMFKSKQVNJMI-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 344.5, ALogP 4.84, HBA 3, HBD 0, PSA 43.37, QED 0.67
Compound (SMILES): CCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: IZQHJLQEZZNCJI-FXBDTBDDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 327.34, ALogP -1.76, HBA 5, HBD 6, PSA 166.63, QED 0.25
Compound (SMILES): CCCNC(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: NHZGEIOEGKPACO-FXBDTBDDSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.3, ALogP -1.29, HBA 5, HBD 4, PSA 130.75, QED 0.5
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(O)c1O)C[C@H]3N(C)CC2
InChIKey: QGJWYJSOGNAUCY-CQSZACIVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]neomonapride from dopamine D2 receptor in rat striatum
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 297.35, ALogP 2.86, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1
InChIKey: AOJJSUZBOXZQNB-TZSSRYMLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Tested for inhibition of HIV-1 integrase, under 1 uM for the strand transfer
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 543.53, ALogP 0, HBA 12, HBD 6, PSA 206.07, QED 0.24
Compound (SMILES): CCCN1C(=O)C(NC(=O)Nc2ccc(N3CCN(c4ccncc4)CC3)cc2)N=C(CCc2ccccc2)c2ccccc21
InChIKey: VLIFIGMDNURHMV-UHFFFAOYSA-N
Target: B1 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P46663
Assay: Inhibition of human bradykinin B1 receptor
Measurement: Ki = 0.59 nM (pChEMBL 9.229999542236328)
Descriptors: MW 601.76, ALogP 5.73, HBA 6, HBD 2, PSA 93.17, QED 0.26
Compound (SMILES): CCCN1CCc2cc(O)c(O)cc2[C@H]1Cc1ccccc1
InChIKey: PEMATAWWKGESSC-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-Raclopride binding to the rat striatal membranes
Measurement: IC50 = 61200 nM (pChEMBL 4.210000038146973)
Descriptors: MW 297.4, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): c1ccc(C[C@@H]2NCCc3cc4c(cc32)OCO4)cc1
InChIKey: NURSVUHOJCWBJE-HNNXBMFYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-Raclopride binding to the rat striatal membranes
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 267.33, ALogP 2.84, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(Cl)cc2)c1
InChIKey: CEOMZCJNXHJBMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 455.37, ALogP 7.02, HBA 3, HBD 2, PSA 58.2, QED 0.35
Compound (SMILES): COC(=O)[C@H](c1ccc2ccccc2c1)[C@@H]1CCCN1.Cl
InChIKey: LNRRULQAAZSSON-IDVLALEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 269.34, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): COC(=O)[C@H](c1ccc(Br)cc1)[C@@H]1CCCN1.Cl
InChIKey: SIBGSNIGTWUCLE-ZVWHLABXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 298.18, ALogP 2.46, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](N)[C@H]1NC(C)=O
InChIKey: MSQFCWWHCMTEME-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/PR/8/34 (N1) sialidases.
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 299.33, ALogP -0.95, HBA 5, HBD 3, PSA 121.96, QED 0.6
Compound (SMILES): CCCN(C)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: QPJWMZVTNXFTKV-JMJZKYOTSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Compound was tested for its inhibitory activity against A/Victoria/3/75 (N2) sialidases.
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 341.37, ALogP -1.42, HBA 5, HBD 5, PSA 157.84, QED 0.29
Compound (SMILES): CCCc1cc(Oc2ccc(C3CCCC3)cc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: XKNMPXLJYWBFDU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 545.7, ALogP 7.96, HBA 6, HBD 1, PSA 73.86, QED 0.23
Compound (SMILES): COc1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: MDUXGYIBNMPOPC-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 403.45, ALogP 1.57, HBA 9, HBD 0, PSA 107.28, QED 0.59
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)cc1)[C@@H]1CCCN1.Cl
InChIKey: UFWZWFNSAOLQPJ-ZVWHLABXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 253.73, ALogP 2.35, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccc(OC)cc2)c(-c2ccc(OC)cc2)[nH]1)c1nc2ccccc2[nH]1
InChIKey: PSLGAOQUNMQKFT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 611.86, ALogP 9.38, HBA 6, HBD 2, PSA 79.06, QED 0.08
Compound (SMILES): CCCN(CCC)C(=O)[C@@H]1OC(C(=O)O)=C[C@H](NC(=N)N)[C@H]1NC(C)=O
InChIKey: XIBPARAFOQGPJL-CYZMBNFOSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibition of influenza sialidase was determined by measuring the ability to inhibit the hydrolysis of MUN by B Victoria virus grown in hen eggs
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 369.42, ALogP -0.64, HBA 5, HBD 5, PSA 157.84, QED 0.28
Compound (SMILES): C=C(C=O)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: MEFFELURXRIWBN-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02718
Assay: In vitro ability to inhibit the binding of [125I]alpha-bungarotoxin to Nicotinic acetylcholine receptor on membranes prepared from the electric organs of Torpedo californica
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.46, ALogP 2.18, HBA 10, HBD 0, PSA 134.17, QED 0.21
Compound (SMILES): CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N
InChIKey: NKENBBIXEGPQLS-UFGQHTETSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus neuraminidase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 290.27, ALogP -3.1, HBA 7, HBD 6, PSA 162.34, QED 0.31
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1.Cl
InChIKey: JUMYIBMBTDDLNG-OJERSXHUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from DAT in Sprague-Dawley rat striatum
Measurement: Ki = 74.6 nM (pChEMBL 7.130000114440918)
Descriptors: MW 233.31, ALogP 2.09, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): Cc1ccc(NC(=O)c2sc3ccccc3c2Cl)c(C(=O)Nc2ccc(F)cc2)c1
InChIKey: FBPXLHRHDPRVOH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 438.91, ALogP 6.51, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1F
InChIKey: JQTFXOHYNAIVNX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro agonist activity tested for transactivation in human PPAR alpha-Gal4 chimeric COS-1 cells
Measurement: EC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 495.57, ALogP 6.44, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: MZIXKXKPGPURRW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 491.61, ALogP 6.69, HBA 6, HBD 1, PSA 73.86, QED 0.28
Compound (SMILES): CCCc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: LOLZZGVVIXBCSY-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPAR alpha (peroxisome proliferator-activated alpha receptor)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 477.58, ALogP 6.3, HBA 6, HBD 1, PSA 73.86, QED 0.33
Compound (SMILES): CCCN1CCc2cc3c(cc2[C@@H]1Cc1ccccc1)OCO3
InChIKey: SBYWPUOEYZOXNN-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-Raclopride binding to the rat striatal membranes
Measurement: IC50 = 21900 nM (pChEMBL 4.659999847412109)
Descriptors: MW 309.41, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CC(C)Cc1cc(Oc2ccccc2)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
InChIKey: QEHZSWMEWAMTLL-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro binding affinity against human PPAR delta (peroxisome proliferator-activated delta receptor)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 491.61, ALogP 6.55, HBA 6, HBD 1, PSA 73.86, QED 0.31
Compound (SMILES): COC(=O)[C@H](c1ccc2cc(Br)ccc2c1)[C@@H]1CCCN1.Cl
InChIKey: CILWLMBNWLKAGT-IDVLALEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 348.24, ALogP 3.61, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): COC(=O)[C@@H](c1ccc2ccccc2c1)[C@H]1CCCN1.Cl
InChIKey: LNRRULQAAZSSON-RCPFAERMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.34, ALogP 2.85, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): NCC1(c2ccccc2)CC1F
InChIKey: UVDRNDBQMYYRKX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase; Noncompetitive
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 165.21, ALogP 1.62, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): O=c1c2ccccc2nc(/C=C/c2ccccn2)n1-c1ccccc1
InChIKey: ZFEZSJMAONMYBM-BUHFOSPRSA-N
Target: Hexokinase HKDC1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q2TB90
Assay: PUBCHEM_BIOASSAY: SAR analysis of small molecule inhibitors of hexokinase domain containing I (HKDC1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493160, AID493190]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 325.37, ALogP 3.95, HBA 4, HBD 0, PSA 47.78, QED 0.57
Compound (SMILES): CC(=O)Nc1ccc(/C=C/C(=O)NCCCCCN2CCC(c3c[nH]c4ccccc34)CC2)cc1
InChIKey: YAUCOUNOTPNEJH-SDNWHVSQSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor
Measurement: Ki = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 472.63, ALogP 5.31, HBA 3, HBD 3, PSA 77.23, QED 0.28
Compound (SMILES): CCCN1CCc2cc3c(cc2[C@H]1Cc1ccccc1)OCO3
InChIKey: SBYWPUOEYZOXNN-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-Raclopride binding to the rat striatal membranes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 309.41, ALogP 3.97, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): c1ccc(C[C@H]2NCCc3cc4c(cc32)OCO4)cc1
InChIKey: NURSVUHOJCWBJE-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-Raclopride binding to the rat striatal membranes
Measurement: IC50 = 53100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 267.33, ALogP 2.84, HBA 3, HBD 1, PSA 30.49, QED 0.91
Compound (SMILES): COc1ccc(NC(=O)c2cc(C)ccc2NC(=O)c2sc3ccccc3c2Cl)cc1
InChIKey: KSRYPECOBMELJB-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 450.95, ALogP 6.38, HBA 4, HBD 2, PSA 67.43, QED 0.37
Compound (SMILES): CCCN1CCc2cc(O)c(O)cc2[C@@H]1Cc1ccccc1
InChIKey: PEMATAWWKGESSC-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]-Raclopride binding to the rat striatal membranes
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 297.4, ALogP 3.65, HBA 3, HBD 2, PSA 43.7, QED 0.85
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12
InChIKey: ULFRLSNUDGIQQP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 1.91, HBA 4, HBD 1, PSA 49.74, QED 0.77
Compound (SMILES): CC(C)(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: IKOIUKCRVUDMIF-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Ratio of Koff to that of Kon was determined on human leukocyte elastase(HLE)
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 429.53, ALogP 2.85, HBA 8, HBD 0, PSA 98.05, QED 0.59
Compound (SMILES): COC(=O)[C@H](c1ccc(Cl)cc1)[C@H]1CCCN1.Cl
InChIKey: UFWZWFNSAOLQPJ-MNMPKAIFSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 253.73, ALogP 2.35, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CN(Cc1nc2ccccc2[nH]1)C(=O)c1ccc2c(c1)CN(C)C(=O)[C@H](CC(=O)O)N2
InChIKey: PVNQAXDNDZYXIW-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for platelet fibrinogen receptor, integrin alpha IIb/beta3
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 421.46, ALogP 2.06, HBA 5, HBD 3, PSA 118.63, QED 0.58
Compound (SMILES): CN(C)CCc1c[nH]c2ccc(Cc3ncnn3C)cc12
InChIKey: NOKSXBRHWWPFDZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding activity against 5-hydroxytryptamine 1A receptor from pig cortex membrane using [3H]8-OH-DPAT-HT as radioligand.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 283.38, ALogP 1.99, HBA 4, HBD 1, PSA 49.74, QED 0.78
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)OCCN1CCCC1
InChIKey: CYVORFBBJKNNDO-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 302.2, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CCCCCCCN(CCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1)c1nc2ccccc2o1
InChIKey: JXKIQCQCLAGPMT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 552.79, ALogP 9.62, HBA 5, HBD 1, PSA 57.95, QED 0.1
Compound (SMILES): CCC(CC)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: MBXYNQQKHQJJGU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 443.55, ALogP 3.46, HBA 8, HBD 0, PSA 98.05, QED 0.52
Compound (SMILES): CCC(C)c1cccc2c1C(=O)N(CSc1nnnn1-c1ccccc1)S2(=O)=O
InChIKey: UHUIYQVVRQZLAU-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Potency of Inhibition of human leukocyte elastase (HLE) expressed as apparent binding constant
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 429.53, ALogP 3.07, HBA 8, HBD 0, PSA 98.05, QED 0.56
Compound (SMILES): COC(=O)[C@H](c1ccc(C)cc1)[C@@H]1CCCN1.Cl
InChIKey: SAUXBWJDDPLNFC-JHEYCYPBSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@H](c1ccc(C)cc1)[C@H]1CCCN1.Cl
InChIKey: SAUXBWJDDPLNFC-OJERSXHUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2, HBA 3, HBD 1, PSA 38.33, QED 0.81
Compound (SMILES): COC(=O)[C@H](c1ccccc1)[C@@H]1CCCN1.Cl
InChIKey: UODKJEPJNGXWEX-ZVWHLABXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to displace 0.4 nM [3H]paroxetine binding to serotonin transporter in rat frontal cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 219.28, ALogP 1.7, HBA 3, HBD 1, PSA 38.33, QED 0.79
Compound (SMILES): N[C@@H](C/C(=C\C1CCCC1)C(=O)O)C(=O)O
InChIKey: AJMWCKDQKGZAFA-QRJSTWQJSA-N
Target: Glutamate receptor ionotropic, kainate 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13002
Assay: Binding affinity of compound was determined against Ionotropic glutamate receptor ionotropic kainate 2 using cell membranes prepared from HEK293 cells
Measurement: Ki = 87600 nM (pChEMBL 4.059999942779541)
Descriptors: MW 227.26, ALogP 0.99, HBA 3, HBD 3, PSA 100.62, QED 0.61
Compound (SMILES): CCC(=O)NCCCc1cccc(OC)c1
InChIKey: VVTCACGOXCPEPB-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 7.07 nM (pChEMBL 8.149999618530273)
Descriptors: MW 221.3, ALogP 2.15, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): COc1cccc(CCCNC(C)=O)c1
InChIKey: LOVJFNACINEBJW-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Displacement of [3H]melatonin from human melatonin MT2 receptor expressed in CHO cells after 60 mins by scintillation counting
Measurement: Ki = 0.751 nM (pChEMBL 9.119999885559082)
Descriptors: MW 207.27, ALogP 1.76, HBA 2, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-N
Target: Class C beta-lactamase CMY-36 (SINGLE PROTEIN), Klebsiella pneumoniae
UniProt: Q48435
Assay: Inhibition of Klebsiella pneumoniae HP205 cephalosporinase CMY-36 by UV spectrophotometer in presence of 100 uM of cephalothin
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: CEBCZNYBCKWKKI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 554.55, ALogP 2.76, HBA 7, HBD 2, PSA 117.28, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O
InChIKey: RQPALADHFYHEHK-JKMUOGBPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Time course of inactivation of bovine liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 233.23, ALogP -0.76, HBA 7, HBD 3, PSA 110.08, QED 0.56
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc3nonc3c2)CC1
InChIKey: VOXOJYXJGWUWQI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 574.59, ALogP 2.41, HBA 10, HBD 2, PSA 156.2, QED 0.32
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc3c(c2)OCO3)CC1
InChIKey: UPQSZPLHQOSKNY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 576.61, ALogP 2.6, HBA 9, HBD 2, PSA 135.74, QED 0.38
Compound (SMILES): COC(=O)C1(c2ccccc2)CCN(CCCCNC(=O)N2C(=O)NC3=C(C(=O)OC3)C2c2ccc(F)c(F)c2)CC1
InChIKey: MMQFQBJKZBLBRZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [3H]- prazosin from human recombinant Alpha-1D adrenergic receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 582.6, ALogP 3.54, HBA 7, HBD 2, PSA 117.28, QED 0.36
Compound (SMILES): CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1
InChIKey: SPDGRWIGMIHIAC-GGAORHGYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Competitive inhibition of CPT2 in liver mitochondria using carnitine
Measurement: Ki = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 399.62, ALogP 3.77, HBA 4, HBD 1, PSA 69.59, QED 0.32
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)ccc1Cl
InChIKey: JQRGJVWZKKOZLI-LBPRGKRZSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 443.87, ALogP -0.36, HBA 6, HBD 5, PSA 184.34, QED 0.35
Compound (SMILES): CC1=C[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIKey: PHUOJWOHGMYMJL-VDAHYXPESA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Inhibitory effect against L929 Cell S-adenosyl-L-homocysteine hydrolase
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 247.26, ALogP -0.37, HBA 7, HBD 3, PSA 110.08, QED 0.59
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Inhibitory activity was evaluated against pepsin using porcine pepsin (sigma), porcine hemoglobin (sigma) and 0.02 M KCl-HCl buffer (pH 2)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): C#CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
InChIKey: HWTHGASACLWVQR-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 408.46, ALogP 2.16, HBA 9, HBD 2, PSA 121.64, QED 0.57
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCC3)nc21
InChIKey: LPAMCBPWGRTOCP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]CCPA
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.39, ALogP 2.41, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c2ccccc12
InChIKey: WRDIIGHJSQOTJF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 360.42, ALogP 3.27, HBA 7, HBD 3, PSA 111.97, QED 0.51
Compound (SMILES): C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-BULFRSBZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by the displacement of [3H]Nal in rat brain homogenates
Measurement: Ki = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(C(C)=O)cc3)cc2)CC2CCC1N2C
InChIKey: QOGDDOWLBRAWFT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki = 754 nM (pChEMBL 6.119999885559082)
Descriptors: MW 377.48, ALogP 4.3, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccc3[N+](=O)[O-])cc2)CC2CCC1N2C
InChIKey: VAOSRYXOQDMAAS-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): Cn1c(-c2cccc(C#N)c2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: KEDWXTLTOUMRQH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]CCPA
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 372.43, ALogP 2.53, HBA 7, HBD 2, PSA 113.64, QED 0.63
Compound (SMILES): Cn1c(-c2ccco2)nc2c(N)nc(C#CC3(O)CCCCC3)nc21
InChIKey: PGKBTOTUGNMPMG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding Affinity towards Adenosine A1 receptor expressed in CHO-K1 cells versus [3H]CCPA
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 337.38, ALogP 2.25, HBA 7, HBD 2, PSA 102.99, QED 0.66
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(OC)c3)cc2)CC2CCC1N2C
InChIKey: YAWYTOJUXFKJAW-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 365.47, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc(C(C)=O)c3)cc2)CC2CCC1N2C
InChIKey: CGGKEMRCMPNIGU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 377.48, ALogP 4.3, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): c1ccc(CSc2nc3ccccc3[nH]2)nc1
InChIKey: PLITYYGQMDTHMM-UHFFFAOYSA-N
Target: Cytochrome P450 2B6 (SINGLE PROTEIN), Homo sapiens
UniProt: P20813
Assay: Inhibition of CYP2B6 in human liver microsomes using bupropion as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 241.32, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UGRNVLGKAGREKS-GCXDCGAKSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]- ZM-241385 from human adenosine A2B receptor expressed in HEK cells
Measurement: Ki = 47300 nM (pChEMBL 4.329999923706055)
Descriptors: MW 265.27, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1CC[C@@H](O)[C@H]1O
InChIKey: CZASVOKHBMDKGF-JKMUOGBPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 235.25, ALogP -0.53, HBA 7, HBD 3, PSA 110.08, QED 0.61
Compound (SMILES): COc1cc(N(Cc2cnc3nc(N)nc(N)c3c2C)C(C)C)cc(OC)c1OC
InChIKey: VXZIMTKDBAYSKD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 412.49, ALogP 2.94, HBA 9, HBD 2, PSA 121.64, QED 0.6
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc(OC)cc3)cc2)CC2CCC1N2C
InChIKey: IHKXUTSLFDCINU-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.47, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): COc1ccnc(CSc2nc3ccccc3[nH]2)c1
InChIKey: GSONSIPOXDCBQT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of human nNOS assessed as inhibition of [3H]L-arginine to [3H]L-citrulline conversion by scintillation counting
Measurement: IC50 = 26915.35 nM (pChEMBL 4.570000171661377)
Descriptors: MW 271.35, ALogP 3.26, HBA 4, HBD 1, PSA 50.8, QED 0.74
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SYKYBMOFPMXDRQ-ZFDCCPEWSA-N
Target: Galectin-9 (SINGLE PROTEIN), Homo sapiens
UniProt: O00182
Assay: Competitive binding affinity to recombinant human galectin-9 C-terminal after 5 mins in presence of fluorescent probe 3,3'-dideoxy-3-[4-(fluorescein-5-yl-carbonylaminomethyl)-1H-1,2,3-triazol-1-yl]-3'-(3,5-dimethoxy-benzamido)-1,1'-sulfanediyl-di-beta-D-galactopyranoside by fluorescence polarization assay
Measurement: Kd = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 358.37, ALogP -4.68, HBA 11, HBD 8, PSA 180.3, QED 0.24
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCC(=O)O)cc1
InChIKey: FCZUNCXWYRHPDJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine Carbonic anhydrase IV
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 272.28, ALogP -0.46, HBA 4, HBD 3, PSA 126.56, QED 0.67
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: OKNXEECYUOGSBZ-GXSJLCMTSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Concentration for 50% inhibition of activity of rat kidney enkephalinase
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): CC(C)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: XIGPRSUJKDSYLV-JTQLQIEISA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 334.78, ALogP 0.83, HBA 4, HBD 3, PSA 126.56, QED 0.73
Compound (SMILES): C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: VEJXGCLHDBGQMF-YFKPBYRVSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 306.73, ALogP 0.19, HBA 4, HBD 3, PSA 126.56, QED 0.73
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCCC(=O)O)cc1
InChIKey: ODPJAESBYRCZEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 286.31, ALogP -0.07, HBA 4, HBD 3, PSA 126.56, QED 0.63
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: XVXCKHQWKUVAPE-LURJTMIESA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 272.28, ALogP -0.46, HBA 4, HBD 3, PSA 126.56, QED 0.68
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]-5-dopamine reuptake in human DAT expressed in HEK293 cells by liquid scintillation counting method
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 = 15730 nM (pChEMBL 4.800000190734863)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccc3C(C)=O)cc2)CC2CCC1N2C
InChIKey: IKFLALJPMIMFEC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.48, ALogP 4.3, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): CN(C)c1ccc(C(=O)c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: YYJNJTYRTHFTKU-CMDGGOBGSA-N
Target: Histone deacetylase HD2 (SINGLE PROTEIN), Zea mays
UniProt: Q94F81
Assay: Experimental anti-HDAC (anti-histone deacetylase) activity of the compound
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 313.36, ALogP 1.84, HBA 5, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): C=C1C[C@H](C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: XYMDPKIGECPIII-ZKYQVNSYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 1657 nM (pChEMBL 5.78000020980835)
Descriptors: MW 339.27, ALogP 4.94, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)ccc1Cl
InChIKey: LOUXXKDTCNOQEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 320.75, ALogP 0.58, HBA 4, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: DUEPDEGQJUXNFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 442.6, ALogP 4.2, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: UEFOOXBQBNWTDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine Carbonic anhydrase IV
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 258.25, ALogP -0.85, HBA 4, HBD 3, PSA 126.56, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccc3OC)cc2)CC2CCC1N2C
InChIKey: CCWOTPZOCKHRAQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound has been evaluated for its affinity towards Norepinephrine transporter by displacing the radio isotope [3H]nisoxetine from rat forebrain
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 365.47, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: UEKNCACYTQCRSI-RCXJIHSJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 451.61, ALogP 4.5, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): C=C1CC[C@@H](Br)C(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-MLGOLLRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibitory activity against human glucocorticoid receptor (hGR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of human umbilical vein endothelial cell adhesion to vitronectin
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ABJAWIURZINEPF-NSHDSACASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 314.36, ALogP 0.56, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(C(=O)O)c2ccccc2)cc1
InChIKey: KRYRVYVUCKOBBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 334.35, ALogP 0.89, HBA 4, HBD 3, PSA 126.56, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta-opiate receptor (human) using [3H]-DPDPE radioligand
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): C=C1C=CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: JNOHYAULZURALP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 2781 nM (pChEMBL 5.559999942779541)
Descriptors: MW 337.26, ALogP 4.86, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): C=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: LMHUNJRFYIMKDB-SMDDNHRTSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 1036 nM (pChEMBL 5.989999771118164)
Descriptors: MW 353.3, ALogP 5.33, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2nnc(S)s2)ccc1Cl
InChIKey: PJOBQJXXLDUEAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 350.83, ALogP 1.38, HBA 7, HBD 3, PSA 115.04, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIKey: IRYKXDYOTQBKHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 417.9, ALogP 0.61, HBA 5, HBD 3, PSA 149.42, QED 0.63
Compound (SMILES): O=C(O)C1(c2ccc3c(c2)OC[C@H](Cc2ccc(-c4ccccc4)cc2)[C@H]3O)CCCC1
InChIKey: KMNLXCBYBKHKSK-BKMJKUGQSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for antagonistic activity against LTB4 receptor in guinea pig spleen membrane
Measurement: IC50 = 9.7 nM (pChEMBL 8.010000228881836)
Descriptors: MW 428.53, ALogP 5.53, HBA 3, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)O)C(O)c2ccccc2)cc1
InChIKey: NIDAQZVGJPKDSK-LSLKUGRBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 364.38, ALogP 0.25, HBA 5, HBD 4, PSA 146.79, QED 0.58
Compound (SMILES): C=C1CC[C@@H](Br)C(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-BLLLJJGKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibitory activity against human glucocorticoid receptor (hGR)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)s1
InChIKey: UOOFMVGXOCHAIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 397.85, ALogP -0.26, HBA 8, HBD 3, PSA 175.2, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIKey: QJNBMRSJXIZVSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 403.87, ALogP 0.56, HBA 5, HBD 3, PSA 149.42, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCC(=O)O
InChIKey: ZVFPBYICJBFDIA-NSHDSACASA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Compound was evaluated for binding affinity against bovine carbonic anhydrase IV (bCA IV)
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 405.86, ALogP 0.33, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): C=C1CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: ZHVKQLMQUPEPHX-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 4532 nM (pChEMBL 5.340000152587891)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82