lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccccc1Oc1ccc(N(Cc2cccnc2)S(=O)(=O)CC(F)(F)F)cc1
InChIKey: ALMACYDZFBMGOR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Ability to displace [3H]LY-341,495 at glutamate-site on Metabotropic glutamate receptor 2; No significant displacement
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.45, ALogP 4.78, HBA 5, HBD 0, PSA 68.73, QED 0.49
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc2nc(S(N)(=O)=O)sc2c1
InChIKey: UMYBZVYPQATGDV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.49, ALogP 3.1, HBA 5, HBD 2, PSA 102.15, QED 0.8
Compound (SMILES): CCCC(CCC)C(=O)OCc1ccc(S(N)(=O)=O)cc1
InChIKey: MSITXBOMUACCFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 313.42, ALogP 2.59, HBA 4, HBD 1, PSA 86.46, QED 0.75
Compound (SMILES): COc1cc(C(=O)Nc2nnc(S(N)(=O)=O)s2)cc(OC)c1OC
InChIKey: VKCYYRCBSOAUCN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 374.4, ALogP 0.46, HBA 9, HBD 2, PSA 142.73, QED 0.69
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C1CN(C(=O)CCCCC(=O)OCC)CCN1C(=O)CCc1cc(OC)c(OC)c(OC)c1
InChIKey: WPUFKHZZOQZYIE-GFMLHKOCSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for inhibitory activity against cathepsin D
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 754.92, ALogP 3.2, HBA 10, HBD 3, PSA 173.04, QED 0.12
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CN(Cc2cc(OC)c(OC)c(OC)c2)CCN1C(=O)c1ccc(OC(C)C)cc1
InChIKey: AKVZEGQZNSIHRP-MMNUTDDKSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for inhibitory activity against cathepsin D
Measurement: Ki = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 732.92, ALogP 4.61, HBA 9, HBD 3, PSA 138.9, QED 0.15
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3C4C=CC(C4)C3C(=O)O)cc2)s1
InChIKey: XPZCWRLFOWPBIA-HPJYBOFKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 499.55, ALogP 0.45, HBA 9, HBD 4, PSA 198.51, QED 0.39
Compound (SMILES): CC(/C=C/C(F)=C(/C)c1cc(C(C)(C)C)cc(C(C)(C)C)c1OCC(F)F)=C\C(=O)O
InChIKey: WDIPTEIUSFFSDV-WEMQTCASSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Binding affinity against RXR gamma receptor using [3H]9-cis-RA as radioligand in CV-1 cells
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 438.53, ALogP 7.21, HBA 2, HBD 1, PSA 46.53, QED 0.36
Compound (SMILES): CCCC(CCC)C(=O)Nc1cc(Cl)c(S(N)(=O)=O)cc1S(N)(=O)=O
InChIKey: OKUGOWHNAVWQSH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 411.93, ALogP 1.79, HBA 5, HBD 3, PSA 149.42, QED 0.6
Compound (SMILES): CC(C)(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCCC12O
InChIKey: BSWNEOMXEKHLHU-NMWGTECJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 360.5, ALogP 2.95, HBA 5, HBD 3, PSA 74.08, QED 0.71
Compound (SMILES): CC(C)NCC(O)CO/N=C1/c2ccccc2C2CCCCC12OCCO
InChIKey: JCKXVEUXCSAQME-ATJXCDBQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.5, ALogP 2.19, HBA 6, HBD 3, PSA 83.31, QED 0.58
Compound (SMILES): Fc1ccccc1C(COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1
InChIKey: CSQCMKYFLRHQKN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.4, ALogP 5.03, HBA 3, HBD 1, PSA 24.5, QED 0.63
Compound (SMILES): CCOC(=O)C1=C(c2ccccc2)N=C(C)/C(=C(/O)SCC)C1CC
InChIKey: XRXAVFJTJSFNTQ-CAPFRKAQSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 2010 nM (pChEMBL 5.699999809265137)
Descriptors: MW 359.49, ALogP 4.98, HBA 5, HBD 1, PSA 58.89, QED 0.57
Compound (SMILES): CCCC(CCC)C(=O)Nc1ccc(S(N)(=O)=O)cc1I
InChIKey: QNLHGXMASWFCEZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 424.3, ALogP 3.09, HBA 3, HBD 2, PSA 89.26, QED 0.66
Compound (SMILES): CCCCNC(=O)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)CC1CN(Cc2ccc(-c3ccccc3)cc2)CCN1C(=O)CC(CN)c1ccc(Cl)cc1
InChIKey: MOQHJLOTQRZQSC-RNHWMMEHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Compound was tested for inhibitory activity against cathepsin D
Measurement: IC50 ~ 45000 nM (pChEMBL 4.3470001220703125)
Descriptors: MW 752.4, ALogP 5.94, HBA 6, HBD 4, PSA 128, QED 0.09
Compound (SMILES): CCCCCCCCCCc1ccc2[nH]cc(CCN)c2c1
InChIKey: TYGFQVPXFAQMRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]-5-HT from human 5-hydroxytryptamine 1D receptor beta
Measurement: Ki = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 300.49, ALogP 5.35, HBA 1, HBD 2, PSA 41.81, QED 0.54
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc4ccccc4c3)CCC12
InChIKey: QLQCYZKRLUWPPE-NNVWIAQFSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.6, ALogP 5.69, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3ccc(O)cc3)CCC12
InChIKey: HMUJTAJHDZMXNI-GXSBFMHBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 408.54, ALogP 4.24, HBA 3, HBD 3, PSA 78.43, QED 0.64
Compound (SMILES): COC12CCCCC1c1ccccc1/C2=N/OCC(O)CNC(C)C
InChIKey: QXWOLZPRHPZYCQ-QOCHGBHMSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: Beta-1 adrenergic receptor blocking was assessed from 50% inhibition of the isoproterenol submaximal response on isolated Guinea pig atria(IA)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 346.47, ALogP 2.82, HBA 5, HBD 2, PSA 63.08, QED 0.75
Compound (SMILES): Brc1cc(Br)cc(COC[C@@H](c2ccccc2)N2CCNCC2)c1
InChIKey: PYALTOQQRPEMLM-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 454.21, ALogP 4.37, HBA 3, HBD 1, PSA 24.5, QED 0.7
Compound (SMILES): Clc1cc(Cl)cc(COC[C@@H](c2ccccc2)N2CCNCC2)c1
InChIKey: PYMMFZHBPNJQOD-IBGZPJMESA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 365.3, ALogP 4.16, HBA 3, HBD 1, PSA 24.5, QED 0.83
Compound (SMILES): COc1c(Br)cc(Br)cc1COCC(c1ccccc1)N1CCNCC1
InChIKey: SSSMQSQCNAOVLJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against human Tachykinin receptor 1 expressed in CHO cells using [3H]-substance P as the radioligand
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 484.23, ALogP 4.38, HBA 4, HBD 1, PSA 33.73, QED 0.63
Compound (SMILES): CC(C)c1cccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)c1
InChIKey: PKAFUPCGJKCHLU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 474.49, ALogP 6.01, HBA 3, HBD 1, PSA 24.5, QED 0.5
Compound (SMILES): NC(Cc1cc(O)c(O)cc1O)C(=O)O
InChIKey: YLKRUSPZOTYMAT-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.19, ALogP -0.24, HBA 5, HBD 5, PSA 124.01, QED 0.35
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: FNICBGZPBTURDA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory effect on human Carbonic anhydrase II
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.4, ALogP 0.29, HBA 7, HBD 2, PSA 132.11, QED 0.83
Compound (SMILES): COc1ccc(C(COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N2CCNCC2)cc1
InChIKey: FSEPNMHZPYCNIX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against Serotonin transporter in rat cerebral cortex using [3H]paroxetine binding assay.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 462.43, ALogP 4.9, HBA 4, HBD 1, PSA 33.73, QED 0.59
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: DFLDWAZRXNATBE-OPEKNORGSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.35, ALogP 2.85, HBA 7, HBD 4, PSA 90.27, QED 0.41
Compound (SMILES): CC(C)(C)NCC(O)COc1cc(Cl)c(NC2=NCCN2)c(Cl)c1
InChIKey: IIRVBYOIXYNPRC-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria
Measurement: Kd = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 375.3, ALogP 2.49, HBA 6, HBD 4, PSA 77.91, QED 0.61
Compound (SMILES): C/C(=N\OCC(O)CNC(C)(C)C)c1cc(Cl)c(OC(C)C2=NCCN2)c(Cl)c1
InChIKey: SJVFSIQHUZNKAD-RPPGKUMJSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig right atria
Measurement: Kd = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 445.39, ALogP 3.25, HBA 7, HBD 3, PSA 87.47, QED 0.4
Compound (SMILES): CC(C)(C)NCC(O)COCC1CN=C(Nc2c(Cl)cccc2Cl)N1
InChIKey: XOVQKTDCYQAFMK-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: The compound was tested for beta-adrenergic activity against Beta-1 adrenergic receptor from guinea pig left atria
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 389.33, ALogP 2.5, HBA 6, HBD 4, PSA 77.91, QED 0.58
Compound (SMILES): COc1cccc2c1CCCC2C(=O)NCCCN1CCN(c2ccccn2)CC1
InChIKey: GECKXGAYBCMYGN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 in rat striatal membrane using [3H]spiroperidol as radioligand
Measurement: IC50 = 819 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.55, ALogP 2.84, HBA 5, HBD 1, PSA 57.7, QED 0.71
Compound (SMILES): CCCCCCCC/C=C1/CC([C@H](CO)OC(=O)CCCCCCCC)OC1=O
InChIKey: WAXUSWRZNQYUAJ-UJBXMFPWSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 1758 nM (pChEMBL 5.75)
Descriptors: MW 410.6, ALogP 5.63, HBA 5, HBD 1, PSA 72.83, QED 0.19
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(-c2ccccc2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: DAVZLVYISUEAQE-GQDBRDKRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 928.93
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(Oc2ccccc2)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: DXPGMMXRSXDODO-DSUVQJOGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 944.93
Compound (SMILES): CC(C)c1ccc(CC[C@H](NC(=O)[C@H]2CCCN2C(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(C)C)C(C)C)B2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc1
InChIKey: SQFZQANUUQNKOW-RJKVPWIASA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 894.92
Compound (SMILES): C/C(=N/N=C(/N)S)c1cccc(/C(C)=N/N=C(/N)S)c1
InChIKey: YWQDIJCAXICZIA-BSHIDLADSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 308.44, ALogP 1.62, HBA 4, HBD 4, PSA 101.48, QED 0.29
Compound (SMILES): CCCc1nc2ccc(N(C)C(=O)OCC(C)C)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: SOMSKQMSQIYKHK-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Binding affinity against Angiotensin II receptor type 2 from rat mid brain using [125I]-Sar1-Ile8-Ang II without BSA
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 551.65, ALogP 5.47, HBA 8, HBD 1, PSA 118.89, QED 0.26
Compound (SMILES): CCN(CC)/C(S)=N/N=C(\C)c1cccc(Br)c1
InChIKey: WVVSECICMVLAQO-XNTDXEJSSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 328.28, ALogP 3.8, HBA 2, HBD 1, PSA 27.96, QED 0.39
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@]2(C)C(C(=O)Nc3cccc(C(=O)c4ccccc4)c3)CCC12
InChIKey: OOVBGMYAZQXWFJ-IOSHEFCBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human Steroid 5-alpha-reductase type 2
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 496.65, ALogP 5.77, HBA 3, HBD 2, PSA 75.27, QED 0.53
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccccc1F
InChIKey: VDSKEBOQJYLNDT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.31, ALogP 3.05, HBA 2, HBD 2, PSA 58.2, QED 0.71
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccccc1Br
InChIKey: SYFZOPWQKVMOOJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 369.22, ALogP 3.68, HBA 2, HBD 2, PSA 58.2, QED 0.68
Compound (SMILES): O=C(NNC(=O)c1cccc2ccccc12)c1ccc(Cl)c(Cl)c1
InChIKey: COKBNZWCZJDMSP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.21, ALogP 4.22, HBA 2, HBD 2, PSA 58.2, QED 0.67
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1cccc(O)c1
InChIKey: FDZSCDZXIHCVLD-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 322.32, ALogP 2.54, HBA 5, HBD 2, PSA 90.2, QED 0.66
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCc1ccc(F)cc1)B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)C(C)C
InChIKey: JAXFJECJQZDFJS-XHEPKHHKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human leukocyte Elastase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 870.83
Compound (SMILES): CC1=NN(C(=O)c2ccccc2O)C(=O)/C1=C/c1cccc([N+](=O)[O-])c1
InChIKey: HXYGLTUSEVOSIG-XNTDXEJSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 351.32, ALogP 2.74, HBA 6, HBD 1, PSA 113.11, QED 0.4
Compound (SMILES): COc1ccc(/C=C2/C(=O)N(C(=O)c3ccccc3O)N=C2C)cc1
InChIKey: LZEFZWQMDTZXAX-LFIBNONCSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration as 50% inhibition of HIV-1 integrase enzyme at strand transfer stage of DNA integration.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.35, ALogP 2.84, HBA 5, HBD 1, PSA 79.2, QED 0.69
Compound (SMILES): CCCCCCCCCCCCCC(=O)O[C@@H](CO)C1CCC(=O)O1
InChIKey: BEHAKHOFPZFCNZ-ZVAWYAOSSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Affinity for protein kinase-C alpha (PK-C alpha)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 356.5, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.35
Compound (SMILES): C/C(=N\N=C(/S)N1CCN(C)CC1)c1cccc(Br)c1
InChIKey: UAZNXOYVBZODMC-LFIBNONCSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibition of rhodesain from Trypanosoma brucei rhodesiense
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 355.31, ALogP 2.71, HBA 3, HBD 1, PSA 31.2, QED 0.38
Compound (SMILES): CCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccccc1
InChIKey: LZUGNMAPBHGADE-OUKQBFOZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.94, ALogP 5.44, HBA 4, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C/c1ccccc1)C2
InChIKey: RNXZIQREMYDCBE-YOCRKOMBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]DAMGO radioligand
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 415.53, ALogP 4.35, HBA 4, HBD 1, PSA 49.77, QED 0.79
Compound (SMILES): CCCCCCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: JFOLTVUNYCJQAB-PPECMJTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 8.13 nM (pChEMBL 8.09000015258789)
Descriptors: MW 584.76, ALogP 4.99, HBA 5, HBD 5, PSA 109.85, QED 0.22
Compound (SMILES): CCCCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UWPULSYJZRDDKB-CHWFHOFGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 6.33 nM (pChEMBL 8.199999809265137)
Descriptors: MW 556.71, ALogP 4.21, HBA 5, HBD 5, PSA 109.85, QED 0.27
Compound (SMILES): CCNC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: SUVVGGNTFOTDPX-VYZQHFTRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 12.32 nM (pChEMBL 7.909999847412109)
Descriptors: MW 528.65, ALogP 3.43, HBA 5, HBD 5, PSA 109.85, QED 0.34
Compound (SMILES): O=C(N[C@H]1c2ccccc2C[C@H]1O)[C@H](Cc1ccccc1)CC(O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: NNOFYWJFSHHUJW-NDYAMACHSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of recombinant HIV protease expressed in inclusion bodies of Escherichia coli BL21 (DE3)
Measurement: Ki = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 618.77, ALogP 4.39, HBA 5, HBD 5, PSA 118.89, QED 0.16
Compound (SMILES): CN1CCC2(c3cccc(O)c3)CC(=O)/C(=C/c3ccccc3)C1C2
InChIKey: YVMTWTZIAIUURI-XDHOZWIPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki = 1989 nM (pChEMBL 5.699999809265137)
Descriptors: MW 333.43, ALogP 3.78, HBA 3, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): CC(=O)O[C@@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-UDNWOFFPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 22100 nM (pChEMBL 4.659999847412109)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CC(C)=CC[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@]13CCN(C)C2C5
InChIKey: MKCNXIXFBHSWPM-CAQJENOZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]DAMGO radioligand
Measurement: Ki = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 440.59, ALogP 5.58, HBA 3, HBD 2, PSA 48.49, QED 0.51
Compound (SMILES): COc1ccc(CNC(=O)c2ccc3[nH]c4c(c3c2)C[C@@]2(O)C3Cc5ccc(O)c6c5[C@@]2(CCN3CC2CC2)[C@H]4O6)cc1
InChIKey: HBMCOCNPRMMGSX-PPECMJTJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 2.11 nM (pChEMBL 8.680000305175781)
Descriptors: MW 577.68, ALogP 4.51, HBA 6, HBD 4, PSA 107.05, QED 0.27
Compound (SMILES): O=C(NCCCCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: NFINVMQZKQTXKJ-WSJFZLEHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 6.18 nM (pChEMBL 8.210000038146973)
Descriptors: MW 589.74, ALogP 5.33, HBA 5, HBD 4, PSA 97.82, QED 0.21
Compound (SMILES): CCCCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UAIUAJRUOCAUGH-NHTBSUTASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 540.71, ALogP 4.87, HBA 5, HBD 5, PSA 104.6, QED 0.21
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@@]12CC(=C(C)C)[C@@H]3c1[nH]c3ccccc3c1C2
InChIKey: MKHNANMCTRPLDO-BXQCVQRUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]DAMGO radioligand
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 440.59, ALogP 5.45, HBA 3, HBD 2, PSA 48.49, QED 0.5
Compound (SMILES): COc1cccc(C23CCN(C)C(C2)/C(=C\c2ccccc2)C(=O)C3)c1
InChIKey: QZJJWXHOVZHRTH-DEDYPNTBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to inhibit [3H]DADLE binding to rat brain delta receptor
Measurement: Ki > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 347.46, ALogP 4.08, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CN1CC=C(c2ccc(O)cc2)CC1
InChIKey: GIGCUVKCMPXMAZ-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Noncompetitive Iinhibitory activity against human liver DHPR enzyme
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 189.26, ALogP 2.11, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@@]2(C)c2[nH]c4ccccc4c2C[C@@]3(C/C=C/c2ccccc2)C1C5
InChIKey: VHAISVIZOZORLQ-TYSZLRMISA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]DAMGO radioligand
Measurement: Ki = 43.8 nM (pChEMBL 7.360000133514404)
Descriptors: MW 488.63, ALogP 6.33, HBA 3, HBD 2, PSA 48.49, QED 0.35
Compound (SMILES): CCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: PSEWCVKKIXIZNJ-LILGDFOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 1.57 nM (pChEMBL 8.800000190734863)
Descriptors: MW 513.64, ALogP 3.64, HBA 5, HBD 4, PSA 97.82, QED 0.4
Compound (SMILES): OC1CCc2c(c3ccccc3n2CCCN2CCN(c3ccccc3)CC2)C1
InChIKey: FEMKPVDHFCRPKA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 389.54, ALogP 3.7, HBA 4, HBD 1, PSA 31.64, QED 0.72
Compound (SMILES): Cc1cccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)c1
InChIKey: CBBRCRGHYBDUFY-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 372.44, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc3[nH]cc(CCN)c3c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: FMXIXTFJNJQPIE-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 392.5, ALogP 2.71, HBA 4, HBD 2, PSA 74.59, QED 0.68
Compound (SMILES): COc1ccc2c(c1O)[C@]13CCN(C)C(C2)[C@]12CCC(=O)[C@H]3/C(=C(\C)c1ccccc1)C2
InChIKey: LDDLOXPGPQDUOX-WYNUPRQPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human Opioid receptor mu 1 transfected into chinese hamster ovary cells by displacing [3H]DAMGO radioligand
Measurement: Ki = 4.54 nM (pChEMBL 8.34000015258789)
Descriptors: MW 429.56, ALogP 4.74, HBA 4, HBD 1, PSA 49.77, QED 0.75
Compound (SMILES): CCCc1cc(C(=O)CC)c(O)c(CCC)c1OC(C(=O)O)c1ccccc1
InChIKey: DSKNQEPRHSNXMS-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 384.47, ALogP 5.09, HBA 4, HBD 2, PSA 83.83, QED 0.56
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(C(F)(F)F)cc1
InChIKey: XAJQUFSHSHLOKC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 489.41, ALogP 6.98, HBA 4, HBD 1, PSA 72.56, QED 0.35
Compound (SMILES): CCCc1c(OC(C(=O)O)c2ccccc2)ccc2c(C(F)(F)F)noc12
InChIKey: PPPKYQKKFVGHDU-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 379.33, ALogP 5, HBA 4, HBD 1, PSA 72.56, QED 0.65
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1O[C@H](C(=O)O)c1ccccc1
InChIKey: FWIFZCRXGVVJKY-SFHVURJKSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Binding affinity towards human peroxisome proliferator activated receptor gamma (PPAR gamma) was determined by HTRF assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 421.42, ALogP 5.96, HBA 4, HBD 1, PSA 72.56, QED 0.49
Compound (SMILES): CN(Cc1ccccc1)C(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@@H]1CCCN1C(=O)Nc1ccccc1[N+](=O)[O-]
InChIKey: PCVSIMQAFWRUEC-JDXGNMNLSA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 579.66, ALogP 5.13, HBA 5, HBD 2, PSA 124.89, QED 0.21
Compound (SMILES): CC1(C)OC(=O)C(c2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: NXERGIJHYVUXHM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.41, ALogP 3.48, HBA 4, HBD 0, PSA 60.44, QED 0.79
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)Oc2ccc(Cl)c(N3CCN(C)CC3)c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: NZGMWMMMQOQDKT-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Affinity for 5-hydroxytryptamine 1D receptor subtype
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 428.96, ALogP 3.72, HBA 5, HBD 0, PSA 39.26, QED 0.74
Compound (SMILES): Clc1cccc(C(OC2CC3CCC(C2)N3CCCc2ccccc2)c2ccccc2)c1
InChIKey: OYZKUGKMWYXUJF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 222 nM (pChEMBL 6.650000095367432)
Descriptors: MW 446.03, ALogP 7.07, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): Fc1ccc(C(OCCOC2CC3CCC(C2)N3)c2ccc(F)cc2)cc1
InChIKey: KFPZVRTVZVHBSM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 373.44, ALogP 4.37, HBA 3, HBD 1, PSA 30.49, QED 0.73
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)c(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: OKKGDLZWFJTBDJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): O=C(O)[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: UOFYCFMTERCNEW-ADEYADIWSA-N
Target: NPC1-like intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHC9
Assay: Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-hydroxypropyl)-1-(4-(3-(methylsulfonamido)prop-1-ynyl)phenyl)-4-oxoazetidin-2-yl)phenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid from NPC1L1 in human enterocyte brush border membrane
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 585.56, ALogP 2.45, HBA 8, HBD 5, PSA 156.99, QED 0.24
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1Cl)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: PGKUWFJHCPBEKI-FOCLMDBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 452.99, ALogP 6.54, HBA 4, HBD 1, PSA 59.06, QED 0.36
Compound (SMILES): O=S(=O)(/C=C/c1ccc2ccccc2c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: OGXBIMFCHYUAFQ-ISLYRVAYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 468.6, ALogP 7.04, HBA 4, HBD 1, PSA 59.06, QED 0.29
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3C)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: MKMAWRFQPLOJCN-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.56, ALogP 3.11, HBA 5, HBD 1, PSA 51.29, QED 0.82
Compound (SMILES): Cc1ccc(OC2=C(c3ccc(S(C)(=O)=O)cc3)C(C)(C)OC2=O)cc1
InChIKey: ILKNRFAZXMWVEA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 372.44, ALogP 3.52, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(Cl)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: SSUJSRHMLFBGKA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.86, ALogP 3.87, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: NXEBTKYYJHMTFH-FOCLMDBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant Protein-tyrosine phosphatase 1B
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 496.6, ALogP 7.12, HBA 4, HBD 1, PSA 59.06, QED 0.28
Compound (SMILES): CN1C2CCC1CC(OC1c3ccccc3Cc3ccccc31)C2
InChIKey: CFBBXNURHJTUEK-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at human dopamine receptor D4
Measurement: Ki = 541 nM (pChEMBL 6.269999980926514)
Descriptors: MW 319.45, ALogP 4.32, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cc2F)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: VGLWOZUXEPKTLV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2cccc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: NSOLEUGGZJTHNS-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 376.41, ALogP 3.35, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): CN1CC=C(c2ccc(O)c(O)c2)CC1
InChIKey: STKXSZGYJMADCX-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P09417
Assay: Inhibitory activity against human liver Dihydropteridine reductase using 10 uM qBH2 and 50 uM NADH assays
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 205.26, ALogP 1.82, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): COc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccccc3)c(-c3ccccc3)s2)cc1OC
InChIKey: PHGGIXORDOMSAH-FOCLMDBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 478.6, ALogP 5.91, HBA 6, HBD 1, PSA 77.52, QED 0.34
Compound (SMILES): CCCCCCCCC/C=C/S(=O)(=O)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: YALPHTGEBAKGSV-LTGZKZEYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 468.69, ALogP 7.87, HBA 4, HBD 1, PSA 59.06, QED 0.26
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccccc3)CC2)cc1N1CCN(C)CC1.O=C(O)/C=C/C(=O)O
InChIKey: QENLKEFWLBRGPM-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 409.53, ALogP 2.8, HBA 5, HBD 1, PSA 51.29, QED 0.84
Compound (SMILES): CC1(C)OC(=O)C(Oc2cc(F)cc(F)c2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: CSYDLWAKOSNOAE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 394.39, ALogP 3.49, HBA 5, HBD 0, PSA 69.67, QED 0.74
Compound (SMILES): CC1(C)OC(=O)C(Oc2ccc(F)cc2)=C1c1ccc(S(C)(=O)=O)cc1
InChIKey: MTPQCSUYJXVPPH-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory potency against human COX-2 (HWB COX-2) by whole blood assay
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 376.41, ALogP 3.35, HBA 5, HBD 0, PSA 69.67, QED 0.77
Compound (SMILES): Cc1ccccc1N1CCN(C(=O)COc2ccc(Cl)c(N3CCN(C)CC3)c2)CC1.O=C(O)/C=C/C(=O)O
InChIKey: KLAFFUJGZBTIQO-WLHGVMLRSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Affinity for 5-hydroxytryptamine 1B receptor subtype
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 442.99, ALogP 3.13, HBA 5, HBD 0, PSA 39.26, QED 0.71
Compound (SMILES): COC(=O)C1CNCC[C@@H]1c1ccc(Cl)cc1
InChIKey: DXRLHHQCJXYHPB-JHJMLUEUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 253.73, ALogP 2.21, HBA 3, HBD 1, PSA 38.33, QED 0.82
Compound (SMILES): CN1CCC(c2ccc(O)c(O)c2)CC1
InChIKey: JKYGPAJMFOJYKA-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Noncompetitive Inhibitory activity against rat striatal synaptosomal DHPR enzyme
Measurement: Ki = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 207.27, ALogP 1.91, HBA 3, HBD 2, PSA 43.7, QED 0.69
Compound (SMILES): CC(=O)O[C@H]1CC2CC(C1)N(C)C2
InChIKey: FSBJEHDHWKZHJV-RTBKNWGFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding activity against rat muscarinic acetylcholine receptor M1 using [3H]QNB as the radioligand
Measurement: Ki = 7210 nM (pChEMBL 5.139999866485596)
Descriptors: MW 183.25, ALogP 1.03, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): O=C(NCc1ccccc1)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: QIIHYJKTASKFCK-YKYICAMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 10.33 nM (pChEMBL 7.989999771118164)
Descriptors: MW 547.66, ALogP 4.5, HBA 5, HBD 4, PSA 97.82, QED 0.3
Compound (SMILES): CCCCCCCNC(=O)c1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: PBMMLHKLSNPEHF-YKYICAMPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 21.89 nM (pChEMBL 7.659999847412109)
Descriptors: MW 555.72, ALogP 5.27, HBA 5, HBD 4, PSA 97.82, QED 0.27
Compound (SMILES): CCCc1cc2c(C(F)(F)F)noc2c(CCC)c1OC(C(=O)O)c1ccc(Cl)cc1
InChIKey: KWVHTJRFJCTACX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity towards human peroxisome proliferator activated receptor alpha (PPAR alpha) was determined by HTRF assay
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 455.86, ALogP 6.61, HBA 4, HBD 1, PSA 72.56, QED 0.41
Compound (SMILES): CCC(=N)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: UMKFEBPIMJKDEA-LILGDFOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 512.65, ALogP 4.09, HBA 5, HBD 5, PSA 104.6, QED 0.25
Compound (SMILES): CCCCC(=O)NCCc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: XNAWXRGPRKPPIN-NHTBSUTASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 541.69, ALogP 4.42, HBA 5, HBD 4, PSA 97.82, QED 0.34
Compound (SMILES): COC(=O)C1CN(C(C)=O)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: DBCDKLGCYXZMGL-KWCCSABGSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 295.77, ALogP 2.47, HBA 3, HBD 0, PSA 46.61, QED 0.79
Compound (SMILES): COC(=O)C1CN(Cc2ccc(O)cc2)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: HADDGTXUFMJHIP-MRTLOADZSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 359.85, ALogP 3.82, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): COC(=O)C1CN(CCCF)CC[C@@H]1c1ccc(Cl)cc1
InChIKey: ZINIQUUPUINBQU-GICMACPYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 313.8, ALogP 3.28, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): OCC1CNCC[C@@H]1c1ccc(Cl)cc1
InChIKey: QQXBTMFNFFQODP-TVKKRMFBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 225.72, ALogP 2.03, HBA 2, HBD 2, PSA 32.26, QED 0.81
Compound (SMILES): C[n+]1ccc(-c2ccc(O)c(O)c2)cc1.[Br-]
InChIKey: HNXYGSAIPVHBOW-UHFFFAOYSA-N
Target: Dihydropteridine reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11348
Assay: Noncompetitive Inhibitory activity against rat striatal synaptosomal DHPR enzyme
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 202.23, ALogP 1.59, HBA 2, HBD 2, PSA 44.34, QED 0.54
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CN1CCNC(=O)CCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C1=O)C(N)=O
InChIKey: VVWBELVCANARRU-ALJNDBQTSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16177
Assay: Effective concentration to activate Tachykinin receptor 3 in rat portal vein (RPV)
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 894.11, ALogP -1.03, HBA 10, HBD 9, PSA 302.4, QED 0.05
Compound (SMILES): CCOC(=O)CCN1CC[C@H](c2ccc(Cl)cc2)C(C(=O)OC)C1
InChIKey: DBQZRVQSIMTCRY-AAFJCEBUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of high affinity uptake of [3H]NE by norepinephrine transporter in nerve endings obtained from rat brain.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 353.85, ALogP 2.87, HBA 5, HBD 0, PSA 55.84, QED 0.74
Compound (SMILES): CCC/N=C(\N)Cc1ccc2[nH]c3c(c2c1)C[C@@]1(O)C2Cc4ccc(O)c5c4[C@@]1(CCN2CC1CC1)[C@H]3O5
InChIKey: PWTJPGJJVDQPIK-LILGDFOTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Ability to displace [3H]U-69593 from human recombinant Opioid receptor kappa 1 in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 512.65, ALogP 3.88, HBA 5, HBD 4, PSA 107.1, QED 0.3
Compound (SMILES): CN1CC2CC1C[C@@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: WOMCGBFNBSIIEA-JITJBCMDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: The compound was tested for binding activity against muscarinic acetylcholine receptor M1, using [3H]QNB as the radioligand.
Measurement: Ki = 0.0383 nM (pChEMBL 10.420000076293945)
Descriptors: MW 349.47, ALogP 4.02, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=S(=O)(/C=C/c1ccc(C(F)(F)F)cc1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: JPWCRQHCISEBOA-FOCLMDBBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: In vitro inhibitory activity against human recombinant PTP1B phosphatase enzyme
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 486.54, ALogP 6.91, HBA 4, HBD 1, PSA 59.06, QED 0.32