lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2cccc(C(F)(F)F)c2)cc1
InChIKey: HCBGURLYHZXEJE-WOJGMQOQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 427.47, ALogP 5.41, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: TYHVJWCMYQIUHX-ULNSLHSMSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 568.72, ALogP 2.75, HBA 4, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1ccccc1Cl)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: PBHKXVJFSKYMRO-IGBKUBFESA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 603.17, ALogP 3.41, HBA 4, HBD 5, PSA 140.41, QED 0.12
Compound (SMILES): Nc1nc(NCC2CCC(CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: MHEKDRNEOKTABI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 588.45, ALogP 5.07, HBA 7, HBD 3, PSA 119.23, QED 0.34
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCc1ccccc1
InChIKey: KWNWKLGACZEGQC-JZRGNDHQSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 607.76, ALogP 3.23, HBA 4, HBD 6, PSA 156.2, QED 0.08
Compound (SMILES): CCOC(=O)c1csc(C2COc3ccccc3O2)n1
InChIKey: BSHNUKBUTVBBHI-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against caspase-3 expressed in Escherichia coli. BL21(DE3) by fluorometric assay
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 291.33, ALogP 2.83, HBA 6, HBD 0, PSA 57.65, QED 0.81
Compound (SMILES): Oc1ccc2c3c1O[C@H]1c4ncncc4C[C@@]4(O)C(C2)N(CC2CC2)CCC314
InChIKey: XAVIRADGRBNXAW-WTZMOYRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 377.44, ALogP 1.88, HBA 6, HBD 2, PSA 78.71, QED 0.83
Compound (SMILES): NC(=O)c1ccc2[nH]c(-c3ccc(Sc4ccc(O)cc4)cc3)nc2c1
InChIKey: AYVQDEPKWVWSGO-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk2 (SINGLE PROTEIN), Homo sapiens
UniProt: O96017
Assay: Inhibition of recombinant human Chk2 kinase
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 361.43, ALogP 4.19, HBA 4, HBD 3, PSA 92, QED 0.51
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1ccc(F)cc1
InChIKey: MVNNJSLMCDONFM-LNKIKWGQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 325.38, ALogP 2.76, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\C#Cc1cccc(F)c1
InChIKey: NZEOOFIHWQYLIX-MKMNVTDBSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.38, ALogP 2.76, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CNc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: XTJPMALIPQWXDY-KQYNXXCUSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Inhibition of [125I]AB-MECA binding to rat Adenosine A3 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 296.29, ALogP -1.94, HBA 10, HBD 5, PSA 151.57, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)Cc1c[nH]c2ccccc12)C(=O)N1C[C@H](Cc2ccccc2)C[C@H]1C(=O)NCCCc1ccccc1
InChIKey: HJEMTEIBBSGTRL-IDYPCJJGSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Inhibitory activity towards human Melanocortin 1 Receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 635.81, ALogP 3.67, HBA 4, HBD 6, PSA 156.2, QED 0.07
Compound (SMILES): Cc1ncc2c(n1)[C@@H]1Oc3c(O)ccc4c3C13CCN(CC1CC1)C(C4)[C@]3(O)C2
InChIKey: TXYHVHRAQHKCHR-KNKPGDGXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 391.47, ALogP 2.19, HBA 6, HBD 2, PSA 78.71, QED 0.82
Compound (SMILES): CN(C)C[C@H]1C[C@@H]2c3ccccc3Sc3ccc(F)cc3[C@H]2O1
InChIKey: BSOLCASXROXPRZ-MUKKUYKPSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Inhibition of [3H]rauwolscine binding to Alpha-2C adrenergic receptor
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 329.44, ALogP 4.47, HBA 3, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN(C)c1nc(NCC2CCC(NS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: RYUJZKYTNJACIJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 602.48, ALogP 5.31, HBA 7, HBD 2, PSA 96.45, QED 0.36
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccccc2OC)cc1
InChIKey: CXUONQXREPWOEC-QGOAFFKASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 389.5, ALogP 4.4, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): O=S(=O)(NCC1CCC(Nc2ncc3ccccc3n2)CC1)c1ccc(Br)cc1OC(F)(F)F
InChIKey: NJWKXGIQDOFDKH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 559.41, ALogP 5.24, HBA 6, HBD 2, PSA 93.21, QED 0.41
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(OC/C=C/c2ccccc2)c13
InChIKey: VAYKCLKTKVWQQR-KNQNYAQZSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 457.61, ALogP 5.2, HBA 4, HBD 0, PSA 38.77, QED 0.57
Compound (SMILES): CC(C)COc1cc(OC(C)C)cc(C(=O)Nc2ccc(C(=O)O)cn2)c1
InChIKey: RTMFZNZPHCZAFG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Inhibition of RAR beta (unknown origin)
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 372.42, ALogP 3.85, HBA 5, HBD 2, PSA 97.75, QED 0.73
Compound (SMILES): CC/N=C(/S)N/N=C/c1ccccc1[N+](=O)[O-]
InChIKey: LOWLTCNTWJSYBU-KPKJPENVSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 252.3, ALogP 1.82, HBA 4, HBD 2, PSA 79.89, QED 0.28
Compound (SMILES): OC[C@H]1O[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: TUGMXIURLRAWSS-UMCMBGNQSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at recombinant human A2BAR expressed in CHO cells assessed as stimulation of cAMP formation preincubated for 30 mins in presence of rolipram and adenosine deaminase followed by compound addition and measured after 20 mins by alphascreen cAMP assay
Measurement: EC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 447.5, ALogP 1.68, HBA 9, HBD 4, PSA 125.55, QED 0.34
Compound (SMILES): COC(=O)C1C2CC3CCC1N3C/C2=C\c1ccc(-c2ccccc2F)cc1
InChIKey: LCIIRLMFWOLXDF-SFQUDFHCSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibitory constant against reuptake of [3H]NE at norepinephrine transporter of rat parietal-occipital cortex
Measurement: Ki = 393 nM (pChEMBL 6.409999847412109)
Descriptors: MW 377.46, ALogP 4.53, HBA 3, HBD 0, PSA 29.54, QED 0.74
Compound (SMILES): COc1ccc(Cl)cc1CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: GPTLISQFNJWPRC-SCFUHWHPSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 421.84, ALogP 0.71, HBA 10, HBD 4, PSA 134.78, QED 0.45
Compound (SMILES): O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c(O)c4[C@@]2(CCN3CC2CC2)C1
InChIKey: JPQCJRFXGOOSTK-NSISKUIASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against Opioid receptor kappa 1 expressed in CHO cells using [3H]U-69593 as radioligand
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 343.42, ALogP 1.86, HBA 5, HBD 3, PSA 81, QED 0.71
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2c2ncc(-c4ccccc4)cc2C[C@@]3(O)C1C5
InChIKey: MVNIBXTXVYCLEI-RFTKNZGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 412.49, ALogP 3.37, HBA 5, HBD 2, PSA 65.82, QED 0.64
Compound (SMILES): CO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1cccc(OCc2ccccc2)c13
InChIKey: KAAZUTVTPBFNBZ-RYBCQHPNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 431.58, ALogP 4.68, HBA 4, HBD 0, PSA 38.77, QED 0.67
Compound (SMILES): CN(C)c1nc(NCC2CCN(S(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12
InChIKey: UHHJLMKELWKRFM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Inhibitory activity against constitutively activated human Alpha-2A adrenergic receptor transiently expressed in COS-1 cells using [3H]MK-912
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 588.45, ALogP 4.87, HBA 7, HBD 1, PSA 87.66, QED 0.42
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)NCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: LDLDLDFYHFEBNK-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 471.63, ALogP 1.07, HBA 6, HBD 4, PSA 133.96, QED 0.25
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-MVNQZMKCSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)cc1
InChIKey: LFNRSHPJKHNCCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 499.64, ALogP 1.16, HBA 7, HBD 4, PSA 143.19, QED 0.24
Compound (SMILES): CCN1C(=O)c2c(nc(Br)n2Cc2ccc(O)cc2)N2C[C@@H](Cc3ccccc3)N=C12
InChIKey: HVDQYPSFEUUGDN-QGZVFWFLSA-N
Target: cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y233
Assay: Inhibitory concentration against human phosphodiesterase 10
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 480.37, ALogP 3.66, HBA 6, HBD 1, PSA 73.96, QED 0.61
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@H](O)c1ccc(F)nc1
InChIKey: DHWWHGHZBWODEZ-HUVFLSCGSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GR-mediated tyrosine amino transferase activity in human HepG2 cells
Measurement: EC50 = 4443 nM (pChEMBL 5.349999904632568)
Descriptors: MW 407.46, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)ccn32)n(C)c1=O
InChIKey: XWYMISKALGRNPG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 482.98, ALogP 1.56, HBA 10, HBD 1, PSA 92.7, QED 0.42
Compound (SMILES): CC(=O)C(=O)[C@@H](O)CO
InChIKey: UYTRITJAZOPLCZ-BYPYZUCNSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Agonist activity at Vibrio harveyi MM32 LuxP receptor assessed as induction of bioluminescence after 5 hrs 30 mins
Measurement: EC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 132.12, ALogP -1.5, HBA 4, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): CN1CCN(CC/N=C(\S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)CC1
InChIKey: YMPUVGYHUXGJOU-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 526.71, ALogP 0.76, HBA 7, HBD 4, PSA 137.2, QED 0.22
Compound (SMILES): CC(=O)N1N=C(c2ccccc2)CC1c1ccccc1
InChIKey: BSTJKGVHQLTINE-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Bos taurus
UniProt: P80457
Assay: Inhibition of bovine Xanthine oxidase assessed as decrease in uric acid production preincubated at 293 nM of compound for 5 mins by spectrophotometry
Measurement: IC50 = 61400 nM (pChEMBL 4.210000038146973)
Descriptors: MW 264.33, ALogP 3.38, HBA 2, HBD 0, PSA 32.67, QED 0.82
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3c(F)cccc3F)c2n1
InChIKey: YTWMJKSWSGCEPN-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.29, ALogP 3, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5cccc(Cl)c5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: JUFILDWSJBSFAQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 264 nM (pChEMBL 6.579999923706055)
Descriptors: MW 561.87, ALogP 2.32, HBA 10, HBD 1, PSA 92.7, QED 0.36
Compound (SMILES): NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(N/C(S)=N/N3CCOCC3)cc2)cc1
InChIKey: OEDPCKCFVPMFTP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 471.59, ALogP 1.08, HBA 7, HBD 4, PSA 143.19, QED 0.28
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2ccc3cc(-c4cccc5ccccc45)ccc32)cc1
InChIKey: GMRZSXNEOIVFAA-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 438.53, ALogP 6.63, HBA 4, HBD 0, PSA 46.54, QED 0.3
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccncc1
InChIKey: DFEMSYAWXROBIG-NHTMILBNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 389.47, ALogP 4.89, HBA 4, HBD 1, PSA 50.94, QED 0.69
Compound (SMILES): Nc1nnc(S)s1
InChIKey: GDGIVSREGUOIJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 133.2, ALogP 0.41, HBA 5, HBD 2, PSA 51.8, QED 0.5
Compound (SMILES): CC(=O)Nc1nnc(S)s1
InChIKey: DWSMAMSVZRCQMP-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 175.24, ALogP 0.79, HBA 5, HBD 2, PSA 54.88, QED 0.49
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1csc2ccccc12
InChIKey: GSBXDPQKEHNRQR-NPAAKHOSSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: GR-mediated transrepression of IL-6 in human A549 lung carcinoma cells
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)ccn32)n(C)c1=O
InChIKey: JAPRJDUUOBHNIG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 448.53, ALogP 0.9, HBA 10, HBD 1, PSA 92.7, QED 0.44
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccc(C(F)(F)F)cc3)c2n1
InChIKey: LSFHXSDZJHMJAH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 3288 nM (pChEMBL 5.480000019073486)
Descriptors: MW 359.31, ALogP 3.74, HBA 6, HBD 1, PSA 82.76, QED 0.6
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)Nc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: VGWPECDPFUDBHS-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 457.6, ALogP 1.39, HBA 6, HBD 4, PSA 133.96, QED 0.27
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/CCc3ccccc3)cc2)cc1
InChIKey: NKGCFTFVHGCALH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 504.66, ALogP 2.75, HBA 5, HBD 4, PSA 130.72, QED 0.2
Compound (SMILES): Cn1c(=O)c2c(nc3nc(NCCCN4CCN(c5ccccc5)CC4)c(Br)cn32)n(C)c1=O
InChIKey: ODQOBVAPJLPYJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 527.43, ALogP 1.67, HBA 10, HBD 1, PSA 92.7, QED 0.38
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(F)nc1
InChIKey: DHWWHGHZBWODEZ-QDSKXPNFSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 407.46, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.62
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/CCN3CCOCC3)cc2)cc1
InChIKey: AGWIDJSTPXEQIF-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 513.67, ALogP 0.84, HBA 7, HBD 4, PSA 143.19, QED 0.22
Compound (SMILES): CC(=O)N1N=C(c2cc(F)ccc2F)C[C@H]1c1cccc(O)c1
InChIKey: YLSHULIHKQRKEM-KRWDZBQOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration towards caspase-3 induction in human A2780 ovarian carcinoma cells
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 316.31, ALogP 3.37, HBA 3, HBD 1, PSA 52.9, QED 0.92
Compound (SMILES): O=C(Nc1ccc(Br)cc1)OC1CN2CCC1CC2
InChIKey: SLJMPDGIEKZJAU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding Assay: Binding assay using alpha 7 nAChR.
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 325.21, ALogP 3.09, HBA 3, HBD 1, PSA 41.57, QED 0.91
Compound (SMILES): Cn1c(=O)cc(-c2cccc(Cl)c2)c2cc(Cn3cncc3Cc3ccc(C#N)cc3)ccc21
InChIKey: PHPWMLQIAMSLPU-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine Farnesyltransferase
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 464.96, ALogP 5.57, HBA 5, HBD 0, PSA 63.61, QED 0.34
Compound (SMILES): O=C(N[C@@H]1C2CCN(CC2)[C@@H]1Cc1cccnc1)c1cc2ccccc2o1
InChIKey: OXKRFEWMSWPKKV-WIYYLYMNSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Displacement of [3H]nicotine human alpha4beta2 nAChR in SH-EP1 cell membranes
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.44, ALogP 3.26, HBA 4, HBD 1, PSA 58.37, QED 0.77
Compound (SMILES): CN1CCN(CC/N=C(\S)Nc2ccc(S(=O)(=O)Nc3ccc(S(N)(=O)=O)cc3)cc2)CC1
InChIKey: YEBUIVWYFDFDGC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 512.68, ALogP 1.08, HBA 7, HBD 4, PSA 137.2, QED 0.24
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccc(Cl)s1
InChIKey: DEOMFWBIPHAVQN-YSZBQJHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of GR-mediated tyrosine amino transferase activity in human HepG2 cells
Measurement: EC50 = 1068 nM (pChEMBL 5.96999979019165)
Descriptors: MW 428.96, ALogP 6.21, HBA 4, HBD 1, PSA 38.05, QED 0.54
Compound (SMILES): NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O
InChIKey: UOZODPSAJZTQNH-LSWIJEOBSA-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 615.63, ALogP -8.86, HBA 19, HBD 13, PSA 347.32, QED 0.11
Compound (SMILES): NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: SBUJHOSQTJFQJX-NOAMYHISSA-N
Target: Gap junction beta-2 protein (SINGLE PROTEIN), Homo sapiens
UniProt: P29033
Assay: Inhibition of human Cx26 expressed in Escherichia coli LB2003 cells in medium containing 4 mM K+ and 500 uM IPTG by measuring cell growth after 18 hrs by plate reader
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 484.5, ALogP -7.29, HBA 15, HBD 11, PSA 282.61, QED 0.17
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc2ccccc2s1
InChIKey: JDLFGDLBJAKKML-XCRWMPKNSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Inhibition of human glucocorticoid receptor alpha by displacement of [3H]dexamethasone
Measurement: IC50 = 29.1 nM (pChEMBL 7.539999961853027)
Descriptors: MW 444.58, ALogP 6.71, HBA 4, HBD 1, PSA 38.05, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2ccn3c(n2)nc2c3c(=O)n(C)c(=O)n2C)CC1
InChIKey: XIXQLRQXQQAYSG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 1175 nM (pChEMBL 5.929999828338623)
Descriptors: MW 478.56, ALogP 0.91, HBA 11, HBD 1, PSA 101.93, QED 0.39
Compound (SMILES): Nc1nc(-c2ccco2)c2ncn(Cc3ccccc3)c2n1
InChIKey: FZKKCBUDFSOYPA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 3324 nM (pChEMBL 5.480000019073486)
Descriptors: MW 291.31, ALogP 2.72, HBA 6, HBD 1, PSA 82.76, QED 0.63
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2nc3nc4c(c(=O)n(C)c(=O)n4C)n3cc2Br)CC1
InChIKey: GNPOCHWUDXCHTJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to bind to Dopamine receptor D2 in vitro in rat sriatal membranes using [3H]spiperone radioligand
Measurement: Ki = 325 nM (pChEMBL 6.489999771118164)
Descriptors: MW 557.45, ALogP 1.68, HBA 11, HBD 1, PSA 101.93, QED 0.34
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/N3CCOCC3)cc2)cc1
InChIKey: GHLMNPVUHDFPSR-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 485.61, ALogP 0.76, HBA 7, HBD 4, PSA 143.19, QED 0.26
Compound (SMILES): O=C(Nc1ccccc1)OC1CN2CCC1CC2
InChIKey: JEPJAGMRBZWMCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Binding affinity to human AChE assessed as inhibition constant
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 246.31, ALogP 2.33, HBA 3, HBD 1, PSA 41.57, QED 0.87
Compound (SMILES): COc1cccc(Cn2cnc3c(-c4ccco4)nc(N)nc32)c1
InChIKey: JYKYLQJPKIJUOX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human adenosine A1 receptor
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 321.34, ALogP 2.73, HBA 7, HBD 1, PSA 91.99, QED 0.62
Compound (SMILES): N#Cc1ccc(Cn2cncc2Cn2cc(C#N)c(-c3cccc4ccccc34)c2)cc1
InChIKey: CEZJCWXBAUAEHP-UHFFFAOYSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Mus musculus
UniProt: Q8K2I1
Assay: Inhibition of H-ras processing in transformed NIH3T3 cells
Measurement: EC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 413.48, ALogP 5.34, HBA 5, HBD 0, PSA 70.33, QED 0.39
Compound (SMILES): NS(=O)(=O)NO
InChIKey: FZTCJYJKHSXPEX-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 catalytic domain preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 112.11, ALogP -1.83, HBA 3, HBD 3, PSA 92.42, QED 0.35
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)c1cccc(C(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: YZYVVJVNDAWVKA-NCRNUEESSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 in MMPi assay
Measurement: IC50 = 983 nM (pChEMBL 6.010000228881836)
Descriptors: MW 945.09, ALogP 5.07, HBA 12, HBD 6, PSA 250.08, QED 0.04
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cc(Cl)sc1Cl
InChIKey: IVDZZFZQSNMSMN-JZWVFAODSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 463.41, ALogP 6.86, HBA 4, HBD 1, PSA 38.05, QED 0.46
Compound (SMILES): CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1ccc2ccccc2c1
InChIKey: GAOAEFJXSDPDRH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 423.56, ALogP 5.97, HBA 2, HBD 2, PSA 70.18, QED 0.28
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3F)cc2)cc1
InChIKey: FGZIONRFHVNRJB-UHFFFAOYSA-N
Target: Angiopoietin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q02763
Assay: Concentration required to inhibit autophosphorylation of tyrosine protein kinase receptor TIE-2 transfected in 3T3 cells
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 537.47, ALogP 6.95, HBA 6, HBD 3, PSA 115.3, QED 0.21
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SDWKGFZATWAOLK-LEOXJPRUSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H by fluorescence assay using 50 uM L-Arg-b-naphthalamide
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 436.55, ALogP 4.8, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: QFJGHQXICGBKTL-GFAXYUDLSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H by fluorescence assay using 50 uM L-Arg-b-naphthalamide
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.58, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIKey: BIPJVYPAHKNMIF-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 491.59, ALogP 3.34, HBA 6, HBD 1, PSA 93.36, QED 0.57
Compound (SMILES): COc1ccc(-c2cc3c(N)ncnc3o2)cc1
InChIKey: DIJLFIHLUYAZCI-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 6506.4 nM (pChEMBL 5.190000057220459)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): CN(C)S(=O)(=O)c1ccc(Nc2ccc(C(=O)c3c(F)cccc3F)c(N)n2)cc1
InChIKey: WFBVMRMNIMMRCE-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 432.45, ALogP 3.17, HBA 6, HBD 2, PSA 105.39, QED 0.58
Compound (SMILES): CN(C)CC/N=C(\S)Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: MGHFWYNPSZHBGJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 485.66, ALogP 1.11, HBA 6, HBD 4, PSA 133.96, QED 0.23
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1cccs1
InChIKey: XJGAJOZOKCHLKN-PTUXOGIPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 394.52, ALogP 5.55, HBA 4, HBD 1, PSA 38.05, QED 0.63
Compound (SMILES): COc1ccc(-c2oc3ncnc(N)c3c2-c2ccc(OC)cc2)cc1
InChIKey: SLIYJTVHXLYNJL-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human GSK3-beta by fluorescence anisotropy binding assay
Measurement: IC50 > 15000 nM (pChEMBL 4.823999881744385)
Descriptors: MW 347.37, ALogP 4.16, HBA 6, HBD 1, PSA 83.4, QED 0.6
Compound (SMILES): COc1ccc(-c2coc3ncnc(N)c23)cc1
InChIKey: QGHMHWPBFHABJY-UHFFFAOYSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 241.25, ALogP 2.48, HBA 5, HBD 1, PSA 74.17, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)O[C@H]1CCc2ccccc21)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: DQSSVNLGIWUXRQ-WTNAPCKOSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H by fluorescence assay using 50 uM L-Arg-b-naphthalamide
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 422.53, ALogP 4.41, HBA 4, HBD 2, PSA 84.5, QED 0.59
Compound (SMILES): CCCC[C@H](NC(=O)OC1C2(C)CCC(C2)C1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: JKRUSRGXYHQECR-MKMBBUPXSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H by fluorescence assay using 50 uM L-Arg-b-naphthalamide
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 442.6, ALogP 4.93, HBA 4, HBD 2, PSA 84.5, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)NCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: CPDXLXNCBNKLMG-UWWQBHOKSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H by fluorescence assay using 50 uM L-Arg-b-naphthalamide
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 417.51, ALogP 2.24, HBA 5, HBD 3, PSA 113.6, QED 0.53
Compound (SMILES): CCCC[C@H](NC(=O)OC1C[C@H](C)C[C@@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-IKVWTGGYSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H by fluorescence assay using 50 uM L-Arg-b-naphthalamide
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): CC1CCCCN1CCCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: SVOKPCHDCYMYDC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibition constant towards bovine trypsin
Measurement: Ki = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 492.67, ALogP 6.18, HBA 3, HBD 2, PSA 73.42, QED 0.23
Compound (SMILES): CCCCn1c(S)nnc1-c1ccc(S(=O)(=O)c2ccc(Br)cc2)cc1
InChIKey: ZDHPUCHUDOZCBL-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 452.4, ALogP 4.63, HBA 6, HBD 1, PSA 64.85, QED 0.55
Compound (SMILES): Cn1nc2c(c1C(F)(F)C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: UZZQTYSAGWOFHA-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 452.37, ALogP 3.2, HBA 4, HBD 1, PSA 64.15, QED 0.71
Compound (SMILES): CSc1ccc(-c2nc3c(s2)CN(C(=O)C[C@H](N)Cc2cc(F)ccc2F)CC3)cc1
InChIKey: DIBSNMAGIMNXLS-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 459.59, ALogP 4.66, HBA 5, HBD 1, PSA 59.22, QED 0.55
Compound (SMILES): OC(CNCc1ccccc1OCc1ccccc1)c1cc(Br)cs1
InChIKey: WYXMCHIEHJQNKM-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97S36
Assay: Inhibitory concentration against Streptococcus pneumoniae Phenylalanyl-tRNA synthetase
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 418.36, ALogP 4.91, HBA 4, HBD 2, PSA 41.49, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)[C@H](C[C@H](O)c1ccc(Cl)cc1)N(C)CC2
InChIKey: MSXJZHUTIDWQBZ-ROUUACIJSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Mean inhibitory concentration against potassium channel HERG
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 361.87, ALogP 4.01, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C(=O)OCC1(C)C)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HYVXUIONWPXUDB-UWWQBHOKSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H by fluorescence assay using 50 uM L-Arg-b-naphthalamide
Measurement: IC50 > 500 nM (pChEMBL 6.301000118255615)
Descriptors: MW 418.49, ALogP 2.67, HBA 6, HBD 2, PSA 110.8, QED 0.47
Compound (SMILES): Cn1nc(-c2ccc(F)cc2)c2c1CCN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)C2
InChIKey: YHOZNOCZDGPQFN-GOSISDBHSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 428.46, ALogP 3.35, HBA 4, HBD 1, PSA 64.15, QED 0.68
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(C3CC3)oc2C1)Cc1cc(F)ccc1F
InChIKey: PNSBKUPVYFGFQD-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 361.39, ALogP 2.68, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): CCCC[C@H](NC(=O)O[C@@H]1C[C@H](C)C[C@H](C)C1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: ZXHXXGCJLDYHEB-QIYLELGZSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H by fluorescence assay using 50 uM L-Arg-b-naphthalamide
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 416.56, ALogP 4.54, HBA 4, HBD 2, PSA 84.5, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N/Cc3ccccn3)cc2)cc1
InChIKey: OZLFRKMQDMTYMM-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 491.62, ALogP 2.11, HBA 6, HBD 4, PSA 143.61, QED 0.22
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(\S)Nc2ccc(S(=O)(=O)NCc3ccc(S(N)(=O)=O)cc3)cc2)cc1
InChIKey: FVXNMVPGHHCFPE-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibitory constant against human Carbonic anhydrase IX
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 583.74, ALogP 1.4, HBA 7, HBD 5, PSA 190.88, QED 0.14
Compound (SMILES): C[C@]12Cc3cnn(-c4ccc(F)cc4)c3C=C1CCC[C@@H]2[C@@H](O)c1ccoc1
InChIKey: DMJGJEOQFVLVQU-PUHATCMVSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P06537
Assay: GR-mediated transrepression of IL-6 in peritoneal exudate cells harvested from C57BI/6 mice
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 378.45, ALogP 5.08, HBA 4, HBD 1, PSA 51.19, QED 0.69
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)CCCNC(=O)c1cccc(C(=O)NCCCC(=O)NCC[C@H](C(=O)NO)N(OC(C)C)S(=O)(=O)c2ccc(-c3ccccc3)cc2)c1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: QTGQZAQZBAEHLR-URZIEALYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix metalloprotease-9 in MMPi assay
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 1115.3
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)CC[C@H](O)C(C)(C)C5CC[C@]43C)C2C1
InChIKey: MIJYXULNPSFWEK-FQRDBSNUSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2690 nM (pChEMBL 5.570000171661377)
Descriptors: MW 456.71, ALogP 7.23, HBA 2, HBD 2, PSA 57.53, QED 0.41
Compound (SMILES): OC(CNCc1ccccc1OCc1nc2ccccc2[nH]1)c1cc(Br)cs1
InChIKey: IPWNCKFFJZRKSJ-UHFFFAOYSA-N
Target: Phenylalanine--tRNA ligase alpha subunit (SINGLE PROTEIN), Streptococcus pneumoniae serotype 4 (strain ATCC BAA-334 / TIGR4)
UniProt: Q97S36
Assay: Inhibitory concentration against Streptococcus pneumoniae Phenylalanyl-tRNA synthetase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 458.38, ALogP 4.79, HBA 5, HBD 3, PSA 70.17, QED 0.36
Compound (SMILES): CCCC[C@H](NC(=O)OC1CC2CCC1C2)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: HMVXEHSUUNUEBL-BEMVKYSYSA-N
Target: Pro-cathepsin H (SINGLE PROTEIN), Homo sapiens
UniProt: P09668
Assay: Inhibitory concentration against human cathepsin H by fluorescence assay using 50 uM L-Arg-b-naphthalamide
Measurement: IC50 > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 400.52, ALogP 3.91, HBA 4, HBD 2, PSA 84.5, QED 0.62
Compound (SMILES): Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)ccc1C(=O)c1c(F)cccc1F
InChIKey: CCHCEDJEDOOBOI-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: In vitro inhibitory concentration against HER2
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 404.4, ALogP 2.56, HBA 6, HBD 3, PSA 128.17, QED 0.56
Compound (SMILES): CC(C)CCN(Cc1ccc2ccc(C(=N)N)cc2c1)C(=O)c1cccc2ccccc12
InChIKey: MDPNAJSOXUUCRL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki = 1164 nM (pChEMBL 5.929999828338623)
Descriptors: MW 423.56, ALogP 5.97, HBA 2, HBD 2, PSA 70.18, QED 0.28
Compound (SMILES): O=C(CCCNC(=O)[C@@H]1C2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O)OCc1ccccc1
InChIKey: JZGCFEQRHXUOAB-BUCDTFABSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: In vitro binding affinity towards alpha-2b adrenergic receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 515.65, ALogP 4.11, HBA 5, HBD 3, PSA 94.66, QED 0.33
Compound (SMILES): Nc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: RBZVBPKXRQQXIX-YGJVYZRNSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 451.32, ALogP 6, HBA 5, HBD 1, PSA 62.55, QED 0.38
Compound (SMILES): Cn1nc(C(F)(F)F)c2c1CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: YRORWTLDPCLKPS-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2sc(-c3ccc(C(F)(F)F)cc3)nc2C1)Cc1cc(F)ccc1F
InChIKey: CAQMKMNMFLNEDL-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 481.49, ALogP 4.95, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): COc1ccc(CCN(Cc2ccc3ccc(C(=N)N)cc3c2)C(=O)c2cccc3ccccc23)cc1OC
InChIKey: JMYLAWWVHLJYJL-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki = 2507 nM (pChEMBL 5.599999904632568)
Descriptors: MW 517.63, ALogP 6.18, HBA 4, HBD 2, PSA 88.64, QED 0.18
Compound (SMILES): CN(C)C[C@H]1C[C@H]2c3ccccc3Oc3ccc(F)cc3[C@H]2O1
InChIKey: LGHLMADLDHUIJY-WTANOLMUSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 313.37, ALogP 4.11, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): Cn1nc2c(c1C(F)(F)F)CN(C(=O)C[C@H](N)Cc1cc(F)ccc1F)CC2
InChIKey: DXPLWSRNTJOVFI-GFCCVEGCSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.37, ALogP 2.56, HBA 4, HBD 1, PSA 64.15, QED 0.8
Compound (SMILES): N[C@@H](CC(=O)N1CCc2c(C3CC3)n[nH]c2C1)Cc1cc(F)ccc1F
InChIKey: WEALCGSKAOFUDP-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 360.41, ALogP 2.41, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): N=C(N)c1ccc2ccc(CN(CCc3c[nH]cn3)C(=O)c3cccc4ccccc34)cc2c1
InChIKey: BFXZEJARMWTQJO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant towards human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 447.54, ALogP 4.89, HBA 3, HBD 3, PSA 98.86, QED 0.24
Compound (SMILES): N[C@@H](CC(=O)N1CCc2oc(C3CC3)nc2C1)Cc1cc(F)ccc1F
InChIKey: UDXLNEJSRGJBIP-CQSZACIVSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 361.39, ALogP 2.68, HBA 4, HBD 1, PSA 72.36, QED 0.89
Compound (SMILES): N[C@@H](CC(=O)N1CCc2nc(-c3ccc(C(F)(F)F)cc3)sc2C1)Cc1cc(F)ccc1F
InChIKey: OENSSLQGRGWSLQ-QGZVFWFLSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibitory concentration against human dipeptidylpeptidase 8
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 481.49, ALogP 4.95, HBA 4, HBD 1, PSA 59.22, QED 0.52
Compound (SMILES): N#Cc1ccc2on(C[C@@H]3C[C@H]4c5ccccc5Oc5ccc(Br)cc5[C@H]4O3)c2c1
InChIKey: MHJXLVTYMLXXNI-KEWLPNKHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 461.32, ALogP 6.29, HBA 5, HBD 0, PSA 60.32, QED 0.35
Compound (SMILES): Brc1ccc2c(c1)[C@H]1O[C@H](Cn3oc4ccc(N5CCOCC5)cc43)C[C@H]1c1ccccc1O2
InChIKey: PEWJZKLSPFMXFS-NJVGLYJLSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki > 5454 nM (pChEMBL 5.263000011444092)
Descriptors: MW 521.41, ALogP 6.25, HBA 6, HBD 0, PSA 49, QED 0.32