lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(NC(COC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)Cc1ccc(O)cc1)c1ccccc1
InChIKey: WKLWTTAEKXMDBA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 571.54, ALogP 3.64, HBA 9, HBD 6, PSA 190.69, QED 0.12
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cc3ccccc3o2)c1
InChIKey: HGYNMCLNIZPLLT-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 532.64, ALogP 4.15, HBA 6, HBD 3, PSA 124.77, QED 0.38
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: ILYVUXILMAIDHW-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 542.68, ALogP 4.55, HBA 5, HBD 3, PSA 111.63, QED 0.37
Compound (SMILES): CN(C)c1ccc(-c2c(-c3ccc(N4CCOCC4)nc3)nc3ncnc(N)c3c2-c2cccc(Cl)c2)cc1
InChIKey: FSUIELSZKJWCIR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 538.06, ALogP 5.56, HBA 8, HBD 1, PSA 93.29, QED 0.31
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCOCCN1CCN(CCOCc2ccc(O)c(C(N)=O)c2)CC1
InChIKey: CHYDIIJOGHRMPC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 = 346 nM (pChEMBL 6.460000038146973)
Descriptors: MW 646.67, ALogP 2.78, HBA 9, HBD 2, PSA 152.67, QED 0.25
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nc4cccnc4o3)CC2)n1
InChIKey: BXDMSRZWOUIMQK-LLVKDONJSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 326.36, ALogP 1.39, HBA 8, HBD 1, PSA 91.41, QED 0.77
Compound (SMILES): COC(=O)c1cccc(O)c1C(=O)c1c(O)cc(C(=O)OCCCc2ccc(O)cc2)cc1O
InChIKey: PEHFMYWGWHPKOC-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Evaluated against recombinant human Protein kinase C alpha
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 466.44, ALogP 3.32, HBA 9, HBD 4, PSA 150.59, QED 0.22
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2C=O
InChIKey: VEIJXOFPJWWIIJ-DCXFOUBQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 318.46, ALogP 4.1, HBA 3, HBD 0, PSA 46.67, QED 0.42
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=O)N1CCOCCOCCOCc1ccc(O)c(C(N)=O)c1
InChIKey: YTAVVPKFNJLONT-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 = 332 nM (pChEMBL 6.480000019073486)
Descriptors: MW 578.54, ALogP 3.18, HBA 8, HBD 2, PSA 155.42, QED 0.27
Compound (SMILES): c1ccc2oc(-c3ncc[nH]3)cc2c1
InChIKey: VBFQIUOSXHUWCT-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Displacement of [3H]RX821002 from alpha2-AR in human brain frontal cortex incubated for 30 mins by liquid scintillation spectrometry
Measurement: Ki = 6760.83 nM (pChEMBL 5.170000076293945)
Descriptors: MW 184.2, ALogP 2.82, HBA 2, HBD 1, PSA 41.82, QED 0.63
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2cccc3ccccc23)c1
InChIKey: JDHLZTCLPIQCRV-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 542.68, ALogP 4.55, HBA 5, HBD 3, PSA 111.63, QED 0.37
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccc(F)cc3)c(-c3cccc(Br)c3)c12
InChIKey: HSYOVYMEIHEOMC-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 557.43, ALogP 5.74, HBA 7, HBD 1, PSA 90.05, QED 0.3
Compound (SMILES): CNC/C=C/c1cccnc1
InChIKey: CDZIJYWPNIJNOT-DUXPYHPUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodo-MLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 148.21, ALogP 1.31, HBA 2, HBD 1, PSA 24.92, QED 0.7
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1ccc(O)c(O)c1
InChIKey: KYCOPOHRIRSVPY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 = 37200 nM (pChEMBL 4.429999828338623)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.49
Compound (SMILES): O=C(NCCCCCCn1ccnc1)c1ccc(Cl)cc1
InChIKey: VVQLQDRQHLXIMH-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for inhibitory activity against thromboxane synthetase
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 305.81, ALogP 3.53, HBA 3, HBD 1, PSA 46.92, QED 0.76
Compound (SMILES): O=C(NCCCCCn1ccnc1)c1ccc(C(F)(F)F)cc1
InChIKey: KNGUYBPWMHWUIZ-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for inhibitory activity against thromboxane synthetase
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 325.33, ALogP 3.5, HBA 3, HBD 1, PSA 46.92, QED 0.79
Compound (SMILES): O=C(NCCCCCn1ccnc1)c1ccc(Cl)cc1
InChIKey: XCKOVYJQEUVOKU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: compound was tested for inhibitory activity against thromboxane synthetase,
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 291.78, ALogP 3.14, HBA 3, HBD 1, PSA 46.92, QED 0.8
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: GOVNLCZMXFXJSM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 485.61, ALogP 3.46, HBA 6, HBD 2, PSA 107.63, QED 0.53
Compound (SMILES): O=C(Nc1cccc2ccc(O)cc12)N(Cc1ccccc1)Cc1ccccc1
InChIKey: SRFWKKYRWZKFDE-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 3280 nM (pChEMBL 5.480000019073486)
Descriptors: MW 382.46, ALogP 5.78, HBA 2, HBD 2, PSA 52.57, QED 0.46
Compound (SMILES): O=C(NCc1cccc(C(F)(F)F)c1)Nc1cccc2ccc(O)cc12
InChIKey: AKMCJQIGFNMJLR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 360.33, ALogP 4.89, HBA 2, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2CO
InChIKey: LFJHLJDNHVZPGH-DCXFOUBQSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.47, ALogP 3.89, HBA 3, HBD 1, PSA 49.83, QED 0.59
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nc4ccncc4o3)CC2)n1
InChIKey: UWWBAIISPZUBBA-LLVKDONJSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.36, ALogP 1.39, HBA 8, HBD 1, PSA 91.41, QED 0.77
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nc4ncccc4o3)CC2)n1
InChIKey: WCSXYDKLNGCJSL-LLVKDONJSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 326.36, ALogP 1.39, HBA 8, HBD 1, PSA 91.41, QED 0.77
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCOCC4)nc3)c(-c3ccccc3)c(-c3cccc(Br)c3)c12
InChIKey: KGSUFXHWCXAXIT-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 539.44, ALogP 5.6, HBA 7, HBD 1, PSA 90.05, QED 0.32
Compound (SMILES): Cc1nc2ccccc2nc1N1CCN(c2ccnc([C@@H](C)O)n2)CC1
InChIKey: SSVBSNIVVKLJEF-CQSZACIVSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 350.43, ALogP 2.11, HBA 7, HBD 1, PSA 78.27, QED 0.77
Compound (SMILES): COc1cc(OC)c2c(c1)OCC(OC(=O)c1cc(O)c(O)c(O)c1)C2
InChIKey: QEWXEVYMYZMESU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 = 72800 nM (pChEMBL 4.139999866485596)
Descriptors: MW 362.33, ALogP 1.98, HBA 8, HBD 3, PSA 114.68, QED 0.56
Compound (SMILES): C#CCNC1CCc2cccc(O)c21
InChIKey: CJGFWDQCRQPGTG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 1.0-1.8
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 187.24, ALogP 1.6, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): C[C@@H](O)c1nccc(N2CCN(c3nc4cnccc4o3)CC2)n1
InChIKey: OVHBJXLSBGQTDH-LLVKDONJSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 326.36, ALogP 1.39, HBA 8, HBD 1, PSA 91.41, QED 0.77
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1
InChIKey: POPLTANACXUDAZ-UKRRQHHQSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 13.5 nM (pChEMBL 7.869999885559082)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.63
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(Cl)s1
InChIKey: WHDDGMQNGFSWHS-HZPDHXFCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 456.01, ALogP 3.05, HBA 5, HBD 3, PSA 98.74, QED 0.56
Compound (SMILES): COC(=O)/C=C/c1ccc(O)cc1
InChIKey: NITWSHWHQAQBAW-QPJJXVBHSA-N
Target: Carbonic anhydrase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9ULX7
Assay: Inhibition of human carbonic anhydrase 14 preincubated for 15 mins by CO2 hydration stopped-flow assay
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 178.19, ALogP 1.58, HBA 3, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cccc(Cl)c3)c2-c2ccccc2)cn1
InChIKey: KOPJYYGYQYFABG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 452.95, ALogP 5.72, HBA 6, HBD 1, PSA 80.82, QED 0.38
Compound (SMILES): Nc1nc(O)c2[nH]cc(CN3CC(O)[C@@H](CO)C3)c2n1
InChIKey: GSPTUGDLYPMLCQ-GVHYBUMESA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Binding affinity towards Human Purine Nucleoside Phosphorylase was reported
Measurement: Ki = 0.163 nM (pChEMBL 9.789999961853027)
Descriptors: MW 279.3, ALogP -0.97, HBA 7, HBD 5, PSA 131.52, QED 0.49
Compound (SMILES): CCN(C)C(=O)Oc1cccc(CCN)c1
InChIKey: SWJOXUUDOHBIRE-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 22.2-56.8
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 222.29, ALogP 1.64, HBA 3, HBD 1, PSA 55.56, QED 0.84
Compound (SMILES): CC1(C)NC(=O)N(c2ccc([N+](=O)[O-])c(C(F)(F)F)c2)C1=O
InChIKey: XWXYUMMDTVBTOU-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibition of 1.0 nM [3H]mibolerone binding to human androgen receptor of PC3/AR cell lysate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 317.22, ALogP 2.45, HBA 4, HBD 1, PSA 92.55, QED 0.51
Compound (SMILES): CN(Cc1ccccc1)C(=O)Nc1cccc2ccc(O)cc12
InChIKey: HXIZBBZMZUYFQM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Displacement of [3H]-RTX binding to human vanilloid receptor subtype 1 expressed in HEK293 cell membranes (inactive)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 4.21, HBA 2, HBD 2, PSA 52.57, QED 0.76
Compound (SMILES): CCN(Cc1ccccc1)C(=O)Nc1cccc2ccc(O)cc12
InChIKey: CXHBPZXJTRSPFC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 1110 nM (pChEMBL 5.960000038146973)
Descriptors: MW 320.39, ALogP 4.6, HBA 2, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): O=C1/C(=C/c2ccccc2)CC/C1=C\c1ccccc1
InChIKey: CVTOCKKPVXJIJK-HBKJEHTGSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of human recombinant CYP1A2
Measurement: IC50 = 36600 nM (pChEMBL 4.440000057220459)
Descriptors: MW 260.34, ALogP 4.52, HBA 1, HBD 0, PSA 17.07, QED 0.73
Compound (SMILES): Nc1n[nH]c(SCCCN2CCC(Cc3ccccc3)CC2)n1
InChIKey: UYSXHRGCOVIZLX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 331.49, ALogP 2.82, HBA 5, HBD 2, PSA 70.83, QED 0.6
Compound (SMILES): O=C(O)C[C@@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cccs1
InChIKey: CYKYNQSFAYHHEZ-IAGOWNOFSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 421.56, ALogP 2.4, HBA 5, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(-c2ccsc2)nc1
InChIKey: JSXUDXGPZPGJOP-OFNKIYASSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.37 nM (pChEMBL 9.430000305175781)
Descriptors: MW 498.65, ALogP 3.46, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1ccc(Cl)nc1
InChIKey: AQNSLCJLLMFYBT-MSOLQXFVSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 450.97, ALogP 2.39, HBA 5, HBD 3, PSA 111.63, QED 0.52
Compound (SMILES): CCCOc1ccc(OCCC)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: RQIHFVXPJYOCDO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 396.5, ALogP 3.69, HBA 8, HBD 3, PSA 121.2, QED 0.5
Compound (SMILES): Cc1ccc(CC/N=C(\S)Nc2nccs2)cc1
InChIKey: SIJMMWOYIWBAFY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 277.42, ALogP 3.39, HBA 3, HBD 2, PSA 37.28, QED 0.51
Compound (SMILES): S=C(NCC12CC3CC(CC(C3)C1)C2)Nc1nccs1
InChIKey: YVDWMGNODCFVJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against non-nucleoside reverse transcriptase inhibitors (NNRTI) -resistant HIV-1 strain A17 with a Y181C mutation in RT (reverse transcriptase)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 307.49, ALogP 3.65, HBA 3, HBD 2, PSA 36.95, QED 0.84
Compound (SMILES): COC(=O)OC[C@H]1[C@H]2CC[C@@H](C)[C@]1(C)CC/C(C)=C/CC[C@@]1(C)O[C@@H]1C2=O
InChIKey: RQDZXPQYSVFAFX-IZVYTFKZSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 378.51, ALogP 4.68, HBA 5, HBD 0, PSA 65.13, QED 0.4
Compound (SMILES): C/C1=C\CC[C@@]2(C)O[C@@H]2C(=O)[C@@H]2CC[C@@H](C)[C@](C)(CC1)[C@H]2COC(=O)Oc1ccccc1
InChIKey: AVFNXDMKAUKSEC-JGOJIRBSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 440.58, ALogP 6.12, HBA 5, HBD 0, PSA 65.13, QED 0.25
Compound (SMILES): c1ccc(CC2CCN(CCSc3ncc[nH]3)CC2)cc1
InChIKey: XSQXTIBXURCUAD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.46, ALogP 3.46, HBA 3, HBD 1, PSA 31.92, QED 0.83
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)CC(N)CC2
InChIKey: MNNGVKDERCDSCG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.35-4.98
Measurement: IC50 = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 234.3, ALogP 1.56, HBA 3, HBD 1, PSA 55.56, QED 0.8
Compound (SMILES): CCN(C)C(=O)Oc1ccc2c(c1)C(N)CCC2
InChIKey: SWNAPNLHVDTIHF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 3.87-11.9
Measurement: IC50 = 6220 nM (pChEMBL 5.210000038146973)
Descriptors: MW 248.33, ALogP 2.47, HBA 3, HBD 1, PSA 55.56, QED 0.87
Compound (SMILES): CN(C)C(=O)Oc1ccc2c(c1)C(N)CCC2
InChIKey: KNFAZGBZIYULFY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.27-1.86
Measurement: IC50 = 1480 nM (pChEMBL 5.829999923706055)
Descriptors: MW 234.3, ALogP 2.08, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)N(C)C(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: MJZVYHXPHQEPQQ-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1823.1
Compound (SMILES): CC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: UWYRKSVDCJMXNB-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 1822.11
Compound (SMILES): CN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3ccccc3)c2-c2ccccc2)cn1
InChIKey: FZVIKJCZQYUWJI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 418.5, ALogP 5.07, HBA 6, HBD 1, PSA 80.82, QED 0.44
Compound (SMILES): CNCC#Cc1cccnc1
InChIKey: NTEDXDYFBMNKGE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Effect on coumarin 7-hydroxylation by human Cytochrome P-450 2A6
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 146.19, ALogP 0.65, HBA 2, HBD 1, PSA 24.92, QED 0.59
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(Br)c1
InChIKey: ZCBCTVUDWUBKKH-APWZRJJASA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.21 nM (pChEMBL 9.680000305175781)
Descriptors: MW 495.42, ALogP 2.49, HBA 5, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): CN(C)C(=O)Oc1cccc(CCN)c1
InChIKey: LQVXOBJGBMHXPQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.18-0.44
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 208.26, ALogP 1.25, HBA 3, HBD 1, PSA 55.56, QED 0.81
Compound (SMILES): CC1=C(C(N)=O)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCCN2CCCCC2)=C(C)N1
InChIKey: QWRDGJNWAMEFDT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 441.53, ALogP 2.31, HBA 6, HBD 3, PSA 130.6, QED 0.32
Compound (SMILES): CCOc1cccnc1N1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CDYOSYIBNOUGKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: In vitro for inhibition of HIV-1 reverse transcriptase.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 443.53, ALogP 2.3, HBA 6, HBD 2, PSA 107.63, QED 0.61
Compound (SMILES): Cc1nc2c(O)cccc2c(=O)n1C
InChIKey: ZXZLKEAZFBOZJY-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 190.2, ALogP 0.95, HBA 4, HBD 1, PSA 55.12, QED 0.67
Compound (SMILES): COc1cccc2c(=O)n(C)c(C)nc12
InChIKey: BUKGEOTYMNTZKE-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P11103
Assay: Inhibition of the DNA repair Poly (ADP-ribose) polymerase 1, in permeabilised L1210 murine leukemia cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 204.23, ALogP 1.25, HBA 4, HBD 0, PSA 44.12, QED 0.7
Compound (SMILES): CC(C)c1cc(C(C)C)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1
InChIKey: TVDLCASQGHHNHG-OAHLLOKOSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 370.5, ALogP 2.89, HBA 7, HBD 1, PSA 78.27, QED 0.87
Compound (SMILES): CC(C)CC(CC(=O)NC(CC(=O)O)C(=O)NCc1ccccc1)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C
InChIKey: MTZRAOFVZUYMGX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of binding of [125I](Nle)-HG-13 labeled Cholecystokinin type B receptor on isolated gastric mucosal cells of rabbit
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 635.76, ALogP 3.8, HBA 6, HBD 6, PSA 178.72, QED 0.15
Compound (SMILES): COc1ccc(-c2c(-c3ccc(N(C)C)cc3)nc3ncnc(N)c3c2-c2cccc(Br)c2)cc1OC
InChIKey: GOBWOUPSOBPHCM-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 556.46, ALogP 6.45, HBA 7, HBD 1, PSA 86.39, QED 0.26
Compound (SMILES): Cc1ccc([C@H](CC(=O)O)NC(=O)[C@@H]2CCCN(C(=O)CCC3CCNCC3)C2)cn1
InChIKey: QRGILGTYGXRRFJ-UXHICEINSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 430.55, ALogP 2.04, HBA 5, HBD 3, PSA 111.63, QED 0.58
Compound (SMILES): C#CCN(C)C1CCc2c(O)cccc21
InChIKey: CVBIGHLFBOZQTD-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.005-0.012
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C#CCN(C)C1CCc2cccc(O)c21
InChIKey: BTTBIZBMYHKJTB-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 0.05-0.1
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): CNCCc1cccc(OC(=O)N(C)C)c1
InChIKey: QGXVPFVJKVEMKS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 0.12-0.41
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 222.29, ALogP 1.51, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): Cc1c(CNC2c3ccccc3-c3ccccc32)cnc2nc(N)nc(N)c12
InChIKey: XNDJQQURWLDHAI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 368.44, ALogP 3.36, HBA 6, HBD 3, PSA 102.74, QED 0.51
Compound (SMILES): CCOC(=O)C1CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: KDLIJZLPUSNICY-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 2512 nM (pChEMBL 5.599999904632568)
Descriptors: MW 527.62, ALogP 2.36, HBA 8, HBD 3, PSA 142.91, QED 0.18
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: LGQDRXMJPKYZFZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 6.17 nM (pChEMBL 8.210000038146973)
Descriptors: MW 531.66, ALogP 3.96, HBA 6, HBD 3, PSA 116.61, QED 0.26
Compound (SMILES): O=C(OCCc1ccc(O)cc1)c1cc(O)c(O)c(O)c1
InChIKey: WSPSAXWXELZFQI-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibition of tyrosinase in Melan-a cells
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 290.27, ALogP 1.91, HBA 6, HBD 4, PSA 107.22, QED 0.51
Compound (SMILES): CCc1cc(CC)nc(N2CCN(c3ccnc([C@@H](C)O)n3)CC2)n1
InChIKey: HVOHTAPRGVZQAG-CYBMUJFWSA-N
Target: Sorbitol dehydrogenase (SINGLE PROTEIN), Homo sapiens
UniProt: Q00796
Assay: Concentration required for 50% in vitro inhibition of recombinant human sorbitol dehydrogenase (h-SDH)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 342.45, ALogP 1.77, HBA 7, HBD 1, PSA 78.27, QED 0.89
Compound (SMILES): CN(CC1CC1)C(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: TXHVBWLEQSUJHP-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.53, ALogP 4.16, HBA 3, HBD 2, PSA 52.57, QED 0.69
Compound (SMILES): C[C@@H]1CC[C@H]2C(=O)[C@H]3O[C@]3(C)CC[C@@H]3O[C@@]3(C)CC[C@]1(C)[C@H]2CO
InChIKey: XYYGJBNQYUEXTK-DQAPRGMSSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibiting Platelet activating factor receptor by radioreceptor binding assay using rabbit platelets and [3H]-PAF
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 336.47, ALogP 3.11, HBA 4, HBD 1, PSA 62.36, QED 0.75
Compound (SMILES): COCCN(C)c1ccc(-c2nc3ncnc(N)c3c(-c3cc(Br)cs3)c2-c2ccc(OC)c(OC)c2)cc1
InChIKey: LTVCVERZXGWXHR-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64640
Assay: Inhibition adenosine kinase activity in rat brain in vitro
Measurement: IC50 = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 606.55, ALogP 6.53, HBA 9, HBD 1, PSA 95.62, QED 0.2
Compound (SMILES): O=C(NCCc1ccc(Cl)c(Cl)c1)Nc1cccc2ccc(O)cc12
InChIKey: FMNOTFXDWPTZQN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 375.26, ALogP 5.22, HBA 2, HBD 3, PSA 61.36, QED 0.59
Compound (SMILES): O=C(OC1COc2cc(O)cc(O)c2C1)c1cc(O)cc(O)c1
InChIKey: CGAOLQONBNOSQD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 = 96300 nM (pChEMBL 4.019999980926514)
Descriptors: MW 318.28, ALogP 1.67, HBA 7, HBD 4, PSA 116.45, QED 0.62
Compound (SMILES): O=C(OCCc1ccccc1)c1cc(O)c(O)c(O)c1
InChIKey: UHPALUGVFOSLRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV-1 reverse transcriptase polymerization using wild type HIV-1-RT enzyme
Measurement: IC50 = 72900 nM (pChEMBL 4.139999866485596)
Descriptors: MW 274.27, ALogP 2.2, HBA 5, HBD 3, PSA 86.99, QED 0.59
Compound (SMILES): Cc1nnc(SCCN2CCC(Cc3ccccc3)CC2)s1
InChIKey: BOPKRTFJHOPUEA-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q12879
Assay: Antagonistic activity against NR1A/2A receptors in frog oocytes
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 333.53, ALogP 3.89, HBA 5, HBD 0, PSA 29.02, QED 0.75
Compound (SMILES): COc1ccc(OC)c(SCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: CHMGVFAMEMAJSZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 357.44, ALogP 2.81, HBA 8, HBD 2, PSA 109.17, QED 0.67
Compound (SMILES): COc1cc(SCc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: QLMIARUXUJWQRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 387.47, ALogP 2.82, HBA 9, HBD 2, PSA 118.4, QED 0.62
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: CAAOWRJNPRFDJE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 2.42 nM (pChEMBL 8.619999885559082)
Descriptors: MW 589.69, ALogP 3.29, HBA 8, HBD 3, PSA 142.91, QED 0.17
Compound (SMILES): CCNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: COYXUFNFFWVLGI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 4.82 nM (pChEMBL 8.319999694824219)
Descriptors: MW 603.72, ALogP 3.68, HBA 8, HBD 3, PSA 142.91, QED 0.15
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)cc1
InChIKey: VLCRCSZZKBAYJK-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 533.5, ALogP 5.36, HBA 6, HBD 1, PSA 90.29, QED 0.34
Compound (SMILES): CCCCN(C)C(c1cccc(O)c1)C(C)(C)C(=O)NCCc1ccccc1
InChIKey: NMLBEHOEQVRGEY-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]DAMGO binding to rat Opioid receptor mu 1
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 382.55, ALogP 4.55, HBA 3, HBD 2, PSA 52.57, QED 0.63
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H]1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccccc2)c1
InChIKey: URUQCDJWYNLAGR-RDGATRHJSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 492.62, ALogP 3.4, HBA 5, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(-c2ccsc2)c1
InChIKey: RIURMXCCOAPSBY-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 498.65, ALogP 3.46, HBA 6, HBD 3, PSA 111.63, QED 0.49
Compound (SMILES): COC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1N
InChIKey: CFLIUILCSZVHJT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 314.75, ALogP 1.75, HBA 6, HBD 1, PSA 91.39, QED 0.69
Compound (SMILES): CCOC(=O)c1cccn1S(=O)(=O)c1cc(Cl)ccc1NC(C)=O
InChIKey: KDRUOLUGIPIVOD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV rRT activity in wild type IIIB strain
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 370.81, ALogP 2.51, HBA 6, HBD 1, PSA 94.47, QED 0.82
Compound (SMILES): C=CCN1C(=O)c2cc3c(OC)c(OC)c(OC)cc3n2C1=S
InChIKey: ATFWTYPVOGVTBP-UHFFFAOYSA-N
Target: Tumor necrosis factor receptor superfamily member 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P19438
Assay: Inhibition of TNF-alpha binding to TNFRc1
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 332.38, ALogP 2.44, HBA 6, HBD 0, PSA 52.93, QED 0.62
Compound (SMILES): Nc1ccc(CC(C(=O)O)c2cn(Cc3ccccc3)cn2)cn1
InChIKey: JEQHGJNDKUBBFJ-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 322.37, ALogP 2.32, HBA 5, HBD 2, PSA 94.03, QED 0.73
Compound (SMILES): CN(C)S(=O)(=O)N1CCN(C2CN(CCC3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1
InChIKey: YSAFJLLWAYOWIJ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Functional potency against Tachykinin receptor 2 (NK2) in rabbit pulmonary artery assay
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 572.6, ALogP 2.76, HBA 5, HBD 0, PSA 67.41, QED 0.46
Compound (SMILES): CN(C)Cc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIKey: QSCMMQVEIMKWOL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 560.57, ALogP 5.41, HBA 6, HBD 1, PSA 84.3, QED 0.31
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2ccc(O)cc12
InChIKey: NTNNNBUEGNLQNJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 360.33, ALogP 4.89, HBA 2, HBD 3, PSA 61.36, QED 0.62
Compound (SMILES): CC(NC(=O)Nc1cccc2ccc(O)cc12)c1ccc(C(F)(F)F)cc1
InChIKey: JFLNNQPNHPXWJL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards cloned human vanilloid receptor subtype 1 in HEK293 cell membranes using [3H]RTX as radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 374.36, ALogP 5.45, HBA 2, HBD 3, PSA 61.36, QED 0.57
Compound (SMILES): O=C(/C=C/c1ccccc1O)c1ccccc1O
InChIKey: KSHCTKZLHCSARH-MDZDMXLPSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of BChE (unknown origin) using BCh iodide as substrate preincubated for 15 mins prior to substrate addition measured after 10 mins by Ellman's method
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 240.26, ALogP 2.99, HBA 3, HBD 2, PSA 57.53, QED 0.64
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)cc1
InChIKey: AREHOUGDCWGZMH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 534.49, ALogP 4.61, HBA 6, HBD 2, PSA 116.31, QED 0.35
Compound (SMILES): O=C(NCCSCc1cccc(C(F)(F)F)c1)N1CCSCC1
InChIKey: ABAOKWPANHWKPD-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Increased [Ca2+] influx in HEK293 cell membranes expressing human vanilloid receptor subtype 1
Measurement: EC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 364.46, ALogP 3.7, HBA 3, HBD 1, PSA 32.34, QED 0.81
Compound (SMILES): O=C(O)CC(NC(=O)C1CCCN(C(=O)CCC2CCNCC2)C1)c1cncc(Br)c1
InChIKey: ZCBCTVUDWUBKKH-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of biotinylated fibrinogen binding to immobilized fibrinogen receptor.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 495.42, ALogP 2.49, HBA 5, HBD 3, PSA 111.63, QED 0.51
Compound (SMILES): CCCCn1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: RCFXGCBFYOZPJW-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 288.35, ALogP 2.07, HBA 5, HBD 2, PSA 94.03, QED 0.81
Compound (SMILES): Cc1ccc(Cl)c(NCc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: YADRPZLGQLZNAM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CSc1ccc(C(=O)NCCCn2ccnc2)cc1
InChIKey: STGPTWIYDPJUET-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for inhibitory activity against thromboxane synthetase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 275.38, ALogP 2.43, HBA 4, HBD 1, PSA 46.92, QED 0.65
Compound (SMILES): CNCc1ccccc1-n1nc(C(F)(F)F)cc1C(=O)Nc1ccc(-c2ccccc2S(C)(=O)=O)cc1F
InChIKey: UYYJSSZRKZXYHL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 546.55, ALogP 5.07, HBA 6, HBD 2, PSA 93.09, QED 0.32
Compound (SMILES): NS(=O)(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: PHGMHLLGXKQIDY-QMMMGPOBSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibitory activity against Carboxypeptidase A
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 244.27, ALogP -0.52, HBA 3, HBD 3, PSA 109.49, QED 0.65
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)NS(=O)(=O)NCc1ccccc1
InChIKey: GLLMEHREUVNOEP-HNNXBMFYSA-N
Target: Carboxypeptidase A1 (SINGLE PROTEIN), Bos taurus
UniProt: P00730
Assay: Inhibitory activity against Carboxypeptidase A
Measurement: Ki = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 334.4, ALogP 1.31, HBA 3, HBD 3, PSA 95.5, QED 0.68
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)NC)C2c2ccc([N+](=O)[O-])cc2)CC1
InChIKey: GKHZZRFAPCFEBL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity was determined for the alpha-1A adrenergic receptor
Measurement: Ki = 6.12 nM (pChEMBL 8.210000038146973)
Descriptors: MW 603.72, ALogP 3.68, HBA 8, HBD 3, PSA 142.91, QED 0.15
Compound (SMILES): COc1ccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)cc1
InChIKey: BOIBFXPIYNHDKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Tested in vitro for inhibition of human Coagulation factor X
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 517.49, ALogP 3.86, HBA 7, HBD 2, PSA 129.2, QED 0.4
Compound (SMILES): CC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O
InChIKey: BMXJNWVYNYOAHC-KMOVSZGYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 1822.11
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N(C)[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)O
InChIKey: NQIPFWOYZKKZKS-FKPOJLNCSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Affinity for human Opioid receptor like 1 (ORL-1) expressed in HEK293 cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1823.1
Compound (SMILES): Cc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1Br
InChIKey: GVGLMKYOVMDTIH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 373.26, ALogP 3.18, HBA 6, HBD 3, PSA 102.74, QED 0.65
Compound (SMILES): O=C(COc1ccc(Cl)cc1)NCCCn1ccnc1
InChIKey: AILMPFLTBWBHMQ-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 293.75, ALogP 2.12, HBA 4, HBD 1, PSA 56.15, QED 0.8
Compound (SMILES): CCCc1c[nH]c([C@@H]2Cc3ccccc3N2C(C)=O)n1
InChIKey: KYROEXSPVSQLJD-HNNXBMFYSA-N
Target: Tripeptidyl-peptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64560
Assay: Inhibitory activity against tripeptidyl peptidase II purified from rat liver
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 269.35, ALogP 3.01, HBA 2, HBD 1, PSA 48.99, QED 0.93
Compound (SMILES): CC(C)n1cnc(C(Cc2ccc(N)nc2)C(=O)O)c1
InChIKey: FOEIIYROBVUQFU-UHFFFAOYSA-N
Target: Carboxypeptidase B2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96IY4
Assay: In vitro inhibition of purified Carboxypeptidase B (CPB) by clot lysis assay in human plasma
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 274.32, ALogP 1.85, HBA 5, HBD 2, PSA 94.03, QED 0.87
Compound (SMILES): Cc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)cc1Cl
InChIKey: QNYHDABGLCBJOE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Cc1c(Cl)cccc1NCc1cnc2nc(N)nc(N)c2c1C
InChIKey: QFVYYQWVHIEYEC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 328.81, ALogP 3.07, HBA 6, HBD 3, PSA 102.74, QED 0.68