lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC[C@](COC)(OC)c1cc(F)cc(OCc2ccc3c(ccc(=O)n3C)c2)c1
InChIKey: XYOCJTXGNAJTKG-HSZRJFAPSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase from human whole blood
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 399.46, ALogP 4.15, HBA 5, HBD 0, PSA 49.69, QED 0.57
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(O)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: LSFLBAZVXFXWKZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Concentration required for displacement of [125I]-labeled substance P from cloned hNK1 receptor expressed in CHO cells
Measurement: IC50 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 521.49, ALogP 6.68, HBA 3, HBD 1, PSA 45.47, QED 0.31
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(-c4noc(C)n4)cc3C)cc2)cc1NCCN(C)C
InChIKey: BAQFINVRIZNAMC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity for human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 485.59, ALogP 5.25, HBA 7, HBD 2, PSA 92.52, QED 0.33
Compound (SMILES): CC(=O)c1c(O)cc(O)c(C(C)=O)c1O
InChIKey: PIFFQYJYNWXNGE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 210.19, ALogP 1.21, HBA 5, HBD 3, PSA 94.83, QED 0.64
Compound (SMILES): CC(C)C(=O)c1c(C(C)C)nn2ccccc12
InChIKey: ZJVFLBOZORBYFE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4C (SINGLE PROTEIN), Homo sapiens
UniProt: Q08493
Assay: Inhibition of human PDE4C
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 230.31, ALogP 3.3, HBA 3, HBD 0, PSA 34.37, QED 0.76
Compound (SMILES): CCOC(=O)/C=C/[C@H](CCC(N)=O)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)SC1CCCC1)Cc1ccc(F)cc1
InChIKey: UVFDACQGIMRIDY-IFDUXCRCSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: The EC50 was calculated as the concentration of drug that increased the percentage of formazan production in drug treated, virus infected cells to 50% of that produced by drug free uninfected cells on serotype 2.
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 605.77, ALogP 4.61, HBA 7, HBD 3, PSA 144.66, QED 0.17
Compound (SMILES): CCN(CC)[C@@H]1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: ROIAQVJIJMZSSX-PSDIUHPYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 7140 nM (pChEMBL 5.150000095367432)
Descriptors: MW 555.79, ALogP 3.96, HBA 5, HBD 0, PSA 78, QED 0.48
Compound (SMILES): O=C(NO)[C@H]1CN(Cc2ccc(Oc3ccc(F)cc3)cc2)C(=O)N1
InChIKey: NBBPYGNNDFCNNP-OAHLLOKOSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Matrix metalloprotease-3
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 345.33, ALogP 2.02, HBA 4, HBD 3, PSA 90.9, QED 0.57
Compound (SMILES): NC[C@H]1O[C@@H](OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1O
InChIKey: JGQGGIXOLDAQPJ-JXHPLLHESA-N
Target: Phospho-N-acetylmuramoyl-pentapeptide-transferase (SINGLE PROTEIN), Escherichia coli
UniProt: E2QF15
Assay: Inhibition of MraY in Escherichia coli
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 375.33, ALogP -4.42, HBA 11, HBD 6, PSA 189.49, QED 0.29
Compound (SMILES): C[C@H](Cc1ccccc1)NCCCc1ccccc1
InChIKey: CYWPIEBWQAZHQX-MRXNPFEDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor was determined in guinea pig cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 253.39, ALogP 3.84, HBA 1, HBD 1, PSA 12.03, QED 0.74
Compound (SMILES): C[C@H]1C2C(=O)c3ccc(O)cc3[C@@]1(C)CCN2CC1CCCO1
InChIKey: GNMQONOQCCJUIP-CRXFJISLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 by displacing the radioligand [3H]U-69593 from guinea pig brain membrane
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 315.41, ALogP 2.74, HBA 4, HBD 1, PSA 49.77, QED 0.91
Compound (SMILES): O=C1N[C@@H](C(=O)NO)C[C@H]1c1ccc(Oc2ccc(F)cc2)cc1
InChIKey: TUIHSDQRXNNCLL-LSDHHAIUSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of matrix metalloprotease -2
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 330.32, ALogP 2.1, HBA 4, HBD 3, PSA 87.66, QED 0.59
Compound (SMILES): CN(CCO)C1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: XPCYGKNGEFHXCZ-UKGGWICRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 3060 nM (pChEMBL 5.510000228881836)
Descriptors: MW 557.76, ALogP 2.54, HBA 6, HBD 1, PSA 98.23, QED 0.52
Compound (SMILES): CCc1ccc([C@H]2CCN(C)CC2C(=O)OC)cc1
InChIKey: PVNKREHVUHDWNO-GICMACPYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]5-HT uptake by Serotonin transporter of rat midbrain or parietal synaptosomes
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 261.37, ALogP 2.46, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): O=C(CCCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: YTYOOWFUEIQRHQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 398.24, ALogP 3.51, HBA 3, HBD 1, PSA 54.98, QED 0.42
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](NCc3ccccc3)C1=O)C2
InChIKey: JOVKHEYTKHUNSK-BLWGRMDVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 3930 nM (pChEMBL 5.409999847412109)
Descriptors: MW 589.8, ALogP 4.41, HBA 5, HBD 1, PSA 86.79, QED 0.48
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(NCCN)C1=O)C2
InChIKey: OZTFFQVJDLJIMV-ZIJMMUQSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 5450 nM (pChEMBL 5.260000228881836)
Descriptors: MW 542.75, ALogP 2.17, HBA 6, HBD 2, PSA 112.81, QED 0.51
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](N)C1=O)C2
InChIKey: HZOFQKPYJBCUGC-WJEHHUOBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 499.68, ALogP 2.58, HBA 5, HBD 1, PSA 100.78, QED 0.64
Compound (SMILES): CN(C)CCNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: COMZNWYUZVTMOW-PWUBUQNJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 570.8, ALogP 2.77, HBA 6, HBD 1, PSA 90.03, QED 0.48
Compound (SMILES): O=C(Nc1cccc(I)c1)OCCCc1c[nH]cn1
InChIKey: SUTJLYGRQMENBM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): O=C(Nc1ccccc1I)OCCCc1c[nH]cn1
InChIKey: YUXJXDWPSOOOBN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 371.18, ALogP 3.2, HBA 3, HBD 2, PSA 67.01, QED 0.63
Compound (SMILES): CN(C)CCSC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: TYMRKMAJBYJTEE-PWUBUQNJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 587.85, ALogP 3.91, HBA 6, HBD 0, PSA 78, QED 0.43
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCCCCc1ccccc1
InChIKey: HJSNGVRGYKYSOZ-SFHVURJKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of (+)-[3H]pentazocine from guinea pig brain membrane sigma1 receptor by scintillation spectrometric method
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 281.44, ALogP 4.62, HBA 1, HBD 1, PSA 12.03, QED 0.66
Compound (SMILES): C[C@@H](Cc1ccccc1)N(C)CCc1ccccc1
InChIKey: GQJHAVHSZPQZHD-INIZCTEOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor was determined in guinea pig cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 253.39, ALogP 3.79, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN(C)CCCNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: ZHPPDUIKQXCRCG-FKQOHGIASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 584.83, ALogP 3.16, HBA 6, HBD 1, PSA 90.03, QED 0.35
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C[C@@H](O)C1=O)C2
InChIKey: WQSZIJNHVPYRCY-WJEHHUOBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 500.66, ALogP 2.61, HBA 5, HBD 1, PSA 94.99, QED 0.64
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cc(OCc2ccccc2)cc(OCc2ccccc2)c1
InChIKey: SLRLQBRWUMWEOZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 404.42, ALogP 4.07, HBA 5, HBD 1, PSA 89.9, QED 0.31
Compound (SMILES): [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1
InChIKey: IOXSZYRLWBCYKV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 247.21, ALogP 1.72, HBA 4, HBD 1, PSA 120.2, QED 0.21
Compound (SMILES): C[C@H](Cc1ccccc1)NCCc1ccccc1
InChIKey: MRVIUBHXZKIUJZ-OAHLLOKOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity towards sigma opioid receptor was determined in guinea pig cerebral homogenate using [3H]haloperidol as radioligand
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): C[C@@H](Cc1ccccc1)NCCc1ccccc1
InChIKey: MRVIUBHXZKIUJZ-HNNXBMFYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma-1 receptor of guinea pig brain membranes using [3H]pentazocine as radioligand
Measurement: Ki = 43.7 nM (pChEMBL 7.360000133514404)
Descriptors: MW 239.36, ALogP 3.45, HBA 1, HBD 1, PSA 12.03, QED 0.81
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(O)cc31)[C@@H]2C
InChIKey: SEJUQQOPVAUETF-BKBNBNODSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H]naltrindole as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 299.41, ALogP 3.36, HBA 3, HBD 1, PSA 40.54, QED 0.93
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1F
InChIKey: MXMRPMLIUHJZJN-FAPRRBDYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.45, ALogP 3.28, HBA 3, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): N#CCCc1cccc(C(=O)CC(=O)C(=O)O)c1
InChIKey: FZYKLDPQTHCASB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 245.23, ALogP 1.37, HBA 4, HBD 1, PSA 95.23, QED 0.46
Compound (SMILES): COc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O
InChIKey: BHESWDLQPPMKLG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 277.24, ALogP 1.73, HBA 5, HBD 1, PSA 129.43, QED 0.2
Compound (SMILES): Cc1ccccc1NC(=N)Nc1ccccc1C
InChIKey: OPNUROKCUBTKLF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma opioid receptor type 1 affinity in guinea pig brain by employing [3H](+)-pentazocine as radioligand.
Measurement: Ki = 164 nM (pChEMBL 6.789999961853027)
Descriptors: MW 239.32, ALogP 3.76, HBA 1, HBD 3, PSA 47.91, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)CCN1CCCC1
InChIKey: ASGIQUHBAVIOTI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Ability to displace [3H]sulpiride from dopamine receptor D2 in rat brain
Measurement: Ki = 1112 nM (pChEMBL 5.949999809265137)
Descriptors: MW 301.26, ALogP 3.56, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(C(=O)CC(=O)C(=O)O)c1
InChIKey: VURPFYWRYMZSHL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 302.25, ALogP 2.53, HBA 5, HBD 1, PSA 168.96, QED 0.19
Compound (SMILES): O=C1NC(=O)c2c1c1c3cccc(O)c3[nH]c1c1[nH]c3c(O)cccc3c21
InChIKey: FETFZHLVPOJEBR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 357.32, ALogP 3.25, HBA 4, HBD 5, PSA 118.21, QED 0.27
Compound (SMILES): CCN(CC)[C@H]1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: ROIAQVJIJMZSSX-KOPLZXMFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 8370 nM (pChEMBL 5.079999923706055)
Descriptors: MW 555.79, ALogP 3.96, HBA 5, HBD 0, PSA 78, QED 0.48
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-HOBMJNCASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): [N-]=[N+]=NCc1ccc(C(=O)CC(=O)C(=O)O)cc1CN=[N+]=[N-]
InChIKey: XTPDVWFMMFGCKG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 302.25, ALogP 2.53, HBA 5, HBD 1, PSA 168.96, QED 0.19
Compound (SMILES): COc1ccc(C(=O)CC(=O)C(=O)O)cc1CN=[N+]=[N-]
InChIKey: RYMKBXLSZQTEHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 277.24, ALogP 1.73, HBA 5, HBD 1, PSA 129.43, QED 0.2
Compound (SMILES): CC(C)Oc1ccc(CN=[N+]=[N-])cc1C(=O)CC(=O)C(=O)O
InChIKey: QAULBHFWLKFOEL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against Recombinant HIV-1 integrase (Standard transfer reaction)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 305.29, ALogP 2.51, HBA 5, HBD 1, PSA 129.43, QED 0.2
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccc(Cl)cc2)c1
InChIKey: GSCGWLDPDDBRPJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 373.91, ALogP 3.82, HBA 6, HBD 2, PSA 80, QED 0.8
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(C[Se]c2ccccc2)c1
InChIKey: HWBMRNZBDSXAMA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 386.36
Compound (SMILES): COc1cc(C2c3cc4c(cc3C(O)[C@H]3COC(=O)C23)OCO4)cc(OC)c1OC
InChIKey: YJGVMLPVUAXIQN-PWWNIICYSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 414.41, ALogP 2.41, HBA 8, HBD 1, PSA 92.68, QED 0.76
Compound (SMILES): C[C@@H](O)CNC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: KNYQGXSYPIRBIP-XATHEHHXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 557.76, ALogP 2.59, HBA 6, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): C[C@H](CO)NC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: LJTXIIWEVACSSL-XATHEHHXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 557.76, ALogP 2.59, HBA 6, HBD 2, PSA 107.02, QED 0.5
Compound (SMILES): Nc1c(I)cc(C(=O)OCCCc2c[nH]cn2)cc1I
InChIKey: UNHCHXIPAZYWRZ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 497.07, ALogP 2.99, HBA 4, HBD 2, PSA 81, QED 0.29
Compound (SMILES): O=C(CCc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: ASQUEGTXNJDXRT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.22, ALogP 3.12, HBA 3, HBD 1, PSA 54.98, QED 0.45
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1.CS(=O)(=O)O
InChIKey: IRHXGOXEBNJUSN-YOXDLBRISA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 670.86, ALogP 3.09, HBA 7, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): Cc1nnc2n1-c1sc(CCC(=O)N3CCOCC3)cc1C(c1ccccc1Cl)=NC2
InChIKey: JGPJQFOROWSRRS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Inhibition of [3H]PAF binding to dog platelets.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 455.97, ALogP 3.43, HBA 7, HBD 0, PSA 72.61, QED 0.6
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)C=CC1=O)C2
InChIKey: WOXTULNHNGBGSH-YBRGPARMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 482.65, ALogP 3.42, HBA 4, HBD 0, PSA 74.76, QED 0.62
Compound (SMILES): C=CCN1CC[C@]2(C)c3cc(O)ccc3CC1[C@@H]2C
InChIKey: LGQCVMYAEFTEFN-VUOHQMJNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]spiroperidol binding to Dopamine receptor D2 of rat striatal membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 257.38, ALogP 3.1, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): Cc1ccc(C(=O)OCCCc2c[nH]cn2)cc1I
InChIKey: XKMBMTGLECYSDL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 370.19, ALogP 3.11, HBA 3, HBD 1, PSA 54.98, QED 0.5
Compound (SMILES): CC(=O)OC1CC(=O)N([C@H]2CC3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: WABPNYOPWPTKTM-ZIJMMUQSSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of binding of [3H]vasopressin to rat kidney vasopressin V2 receptor
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 542.7, ALogP 3.18, HBA 6, HBD 0, PSA 101.06, QED 0.42
Compound (SMILES): O=C(Nc1ccc(Cl)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccccc1
InChIKey: CNXDNYDEXTTZHT-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of serine/threonine kinase(PKC-delta)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.86, ALogP 5.19, HBA 5, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: UBLSCNUJVVIEQF-CHZQNUKCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against Opioid receptor delta 1 of guinea pig brain membranes using 1 nM of [3H]DADLE as radioligand
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 398.46, ALogP 0.98, HBA 6, HBD 4, PSA 120.41, QED 0.57
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(C#N)c2)c1
InChIKey: UHSFYDTWKATRPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 348.41, ALogP 2.32, HBA 7, HBD 2, PSA 113.02, QED 0.88
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc([N+](=O)[O-])c1
InChIKey: JZXAZFVGAXLTTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 262.27, ALogP 0.78, HBA 7, HBD 2, PSA 123.14, QED 0.6
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(O)c1
InChIKey: ZABBYEDOZROWQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 233.28, ALogP 0.58, HBA 6, HBD 3, PSA 100.23, QED 0.66
Compound (SMILES): OB(O)c1cccc(-c2ccccc2)c1
InChIKey: GOXICVKOZJFRMB-UHFFFAOYSA-N
Target: Subtilisin BL (SINGLE PROTEIN), Bacillus lentus
UniProt: P29599
Assay: Competitive inhibition of Subtilisin BL M222C-mutated enzyme from Bacillus lentus
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 198.03
Compound (SMILES): O=C(OCCCc1c[nH]cn1)c1cccc(I)c1
InChIKey: DJJALMUYLBLGGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 356.16, ALogP 2.8, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(C)CC1
InChIKey: GULFHUMYUCZNOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity for human 5-hydroxytryptamine 2A receptor
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 418.34, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): COc1ccc(CCC(=O)OCCCc2c[nH]cn2)cc1I
InChIKey: KMRGPDJHHRRXTP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 414.24, ALogP 3.13, HBA 4, HBD 1, PSA 64.21, QED 0.41
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RSSJVHOWPFYJAW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibition of human dihydrofolate reductase (DHFR) enzyme
Measurement: Ki = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 381.52, ALogP 3.47, HBA 6, HBD 2, PSA 89.23, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c1
InChIKey: QPJHZNAJHYXNNW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 408.47, ALogP 0.68, HBA 8, HBD 5, PSA 178.21, QED 0.47
Compound (SMILES): CNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: FYCRLNBEUFLEDZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 548.51, ALogP 0.54, HBA 11, HBD 8, PSA 200.74, QED 0.15
Compound (SMILES): O=C(Nc1ccccc1)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: BAGFJAHULYYFOE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 653.6, ALogP 2.15, HBA 11, HBD 9, PSA 229.84, QED 0.13
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP2K1
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): CCCCCc1ccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)cc1
InChIKey: RYPITQKKMGHSMZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 194.98 nM (pChEMBL 6.710000038146973)
Descriptors: MW 393.54, ALogP 4.18, HBA 6, HBD 2, PSA 89.23, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(-c3ccccc3)c2)c1
InChIKey: ZDWRGSYMUVYIQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 162.18 nM (pChEMBL 6.789999961853027)
Descriptors: MW 399.5, ALogP 4.12, HBA 6, HBD 2, PSA 89.23, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1
InChIKey: JHWDJVFPABOYEB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 373.46, ALogP 3.6, HBA 6, HBD 2, PSA 89.23, QED 0.73
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JFDMBYLFKZHPHM-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 401.5, ALogP 1.13, HBA 8, HBD 4, PSA 152.19, QED 0.59
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccs2)n1
InChIKey: RDKRQGLVFPXDTQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2ccc[n+]([O-])c2)n1
InChIKey: GVVKCRDZWNNGEY-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of serine/threonine kinase(PKC-delta)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 4.08, HBA 5, HBD 2, PSA 93.85, QED 0.39
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HTCQGVPSEDIYST-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of serine/threonine kinase(PKC-delta)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.47, ALogP 4.87, HBA 5, HBD 1, PSA 71.01, QED 0.52
Compound (SMILES): CC(C)c1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: LLQYOELPWIKYLZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 33.88 nM (pChEMBL 7.46999979019165)
Descriptors: MW 365.48, ALogP 3.57, HBA 6, HBD 2, PSA 89.23, QED 0.85
Compound (SMILES): CCc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: VEBQFPSIZLJALQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 351.45, ALogP 3.01, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): Cc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: RWXWLTHUGRWMRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 337.43, ALogP 2.76, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(CO)c2)c1
InChIKey: XHJNBBKNRVVKOH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 353.43, ALogP 1.94, HBA 7, HBD 3, PSA 109.46, QED 0.76
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 89.1 nM (pChEMBL 7.050000190734863)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: SBDAPIWFIVQKQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 429.65, ALogP 5.95, HBA 6, HBD 2, PSA 89.23, QED 0.34
Compound (SMILES): CCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: QPXDTEXOMMULLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 387.57, ALogP 4.78, HBA 6, HBD 2, PSA 89.23, QED 0.51
Compound (SMILES): CCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: HXBSWULSVKISFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 359.52, ALogP 4, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): c1ccc(C2CCNCC2)cc1
InChIKey: UTBULQCHEUWJNV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: The compound was tested for its binding affinity towards sigma receptor in guinea pig brain membranes
Measurement: Ki = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 161.25, ALogP 2.15, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: DXDQWWHTNHJMLG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity of compound against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 433.46, ALogP 4.75, HBA 4, HBD 2, PSA 74.01, QED 0.36
Compound (SMILES): Ic1cccc(OCCCc2c[nH]cn2)c1
InChIKey: RWNLVTOEGZCMSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 328.15, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1
InChIKey: DGQWEZFLVCMZJD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CSc2ccccc2)c1
InChIKey: HDYMWGSIFNKZLQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: XHJWGOAUOQPFMU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR)
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 317.44, ALogP 2.83, HBA 6, HBD 2, PSA 89.23, QED 0.76
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MMSOCXBFSNEWLT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity of compound against thrombin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 449.92, ALogP 5.27, HBA 4, HBD 2, PSA 74.01, QED 0.33
Compound (SMILES): CNc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: MVYORVTVMZISKM-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of serine/threonine kinase(PKC-delta)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.36, ALogP 3.63, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): O=C1NC(=O)c2c1c1c3cccc(O)c3[nH]c1c1c2c2cccc(O)c2n1C1OC(CO)C(O)C(O)C1O
InChIKey: BSQFHYQBCYIAKE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro activity against Epidermal growth factor receptor (using poly(Glu4Tyr1) as a substrate)
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 519.47, ALogP 0.7, HBA 10, HBD 8, PSA 197.5, QED 0.15
Compound (SMILES): O=C(OCCCc1c[nH]cn1)c1ccc(I)cc1
InChIKey: QFNFPJBLDYXDDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 356.16, ALogP 2.8, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccc1
InChIKey: ZVXCXEJBPDCMRL-UHFFFAOYSA-N
Target: Bcr/Abl fusion protein (CHIMERIC PROTEIN), Homo sapiens
UniProt: P11274
Assay: Inhibition of Bcr-Abl (unknown origin)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 367.41, ALogP 4.53, HBA 5, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QGAIPGVQJVGBIA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase(c-Src)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 277.33, ALogP 3.17, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): CCCNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: DEBAMPWICXUPGO-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 576.56, ALogP 1.32, HBA 11, HBD 8, PSA 200.74, QED 0.14
Compound (SMILES): Ic1ccc(CCCOCCCc2c[nH]cn2)cc1
InChIKey: CEQTUMPCLZAZJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.23, ALogP 3.6, HBA 2, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): Ic1cccc(COCCCc2c[nH]cn2)c1
InChIKey: DSLWGMUARAKNBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(NC(N)=O)c2)c1
InChIKey: QUJOYPHCUFJRJV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 34.67 nM (pChEMBL 7.460000038146973)
Descriptors: MW 381.44, ALogP 1.94, HBA 7, HBD 4, PSA 144.35, QED 0.63
Compound (SMILES): CC(=O)Nc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: WHSVABAIBQNZRR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR)
Measurement: Ki = 22.91 nM (pChEMBL 7.639999866485596)
Descriptors: MW 380.45, ALogP 2.41, HBA 7, HBD 3, PSA 118.33, QED 0.74
Compound (SMILES): O=C(O)c1ccc(NN2C(=O)c3c(c4c5cccc(O)c5n(C5OC(CO)C(O)C(O)C5O)c4c4[nH]c5c(O)cccc5c34)C2=O)cc1
InChIKey: RWLBBEHUWVDEBP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: In vitro activity evaluated against protein kinase C (using histone II-As as a substrate)
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 654.59, ALogP 2.13, HBA 12, HBD 9, PSA 238.04, QED 0.12
Compound (SMILES): O=C(OCCCc1c[nH]cn1)c1ccccc1I
InChIKey: AVYKVIPNQOLGOF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.16, ALogP 2.8, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): Cc1ccc(N(C(=O)c2ccccc2)C(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: MWUMVFFPYUFMKV-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of serine/threonine kinase(PKC-delta)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 485.55, ALogP 6.08, HBA 6, HBD 1, PSA 88.08, QED 0.29
Compound (SMILES): CC(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: PMGVYOWQUQXHSP-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 319.37, ALogP 3.55, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1ccc(C(=O)Nc2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIKey: SZJRFGYYRZITCZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of tyrosine kinase(c-Src)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 395.47, ALogP 5.15, HBA 5, HBD 2, PSA 79.8, QED 0.49
Compound (SMILES): Cc1ccc(NC(=O)c2ccc(Cl)cc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: YVNKPHLJKPWZRT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 415.88, ALogP 5.5, HBA 5, HBD 2, PSA 79.8, QED 0.45
Compound (SMILES): N=C(N)c1ccccc1
InChIKey: PXXJHWLDUBFPOL-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity was evaluated against Coagulation factor X
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 120.16, ALogP 0.97, HBA 1, HBD 2, PSA 49.87, QED 0.42
Compound (SMILES): O=C(Cc1ccc(I)cc1)OCCCc1c[nH]cn1
InChIKey: AVMKSITYPIVSLI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity towards Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 370.19, ALogP 2.73, HBA 3, HBD 1, PSA 54.98, QED 0.48
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UOEJSOXEHKCNAE-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGFR autophosphorylation in mouse Swiss 3T3 fibroblast by immunoblotting
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.44, ALogP 4.84, HBA 5, HBD 2, PSA 79.8, QED 0.52
Compound (SMILES): COc1ccccc1C(=O)Nc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: ULUNCQWGUQFHNV-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.47, ALogP 4.85, HBA 6, HBD 2, PSA 89.03, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccc3ccccc3c2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: UDHQGXCXSRGAPA-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of serine/threonine kinase(PKC-alpha)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 431.5, ALogP 6, HBA 5, HBD 2, PSA 79.8, QED 0.36
Compound (SMILES): COc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: PHEWOABTBBHDEP-UHFFFAOYSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of serine/threonine kinase(PKC-delta)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 4.54, HBA 6, HBD 2, PSA 89.03, QED 0.5
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(C)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)C(C)C
InChIKey: WHNFPRLDDSXQCL-UAZQEYIDSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibition of human melanocortin 4 receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1664.91
Compound (SMILES): COC(=O)C1C2CCC(C[C@@H]1OC(=O)c1ccccc1)N2
InChIKey: AYDBLCSLKNTEJL-RFPFOJJUSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of [3H]nisoxetine binding to norepinephrine (NE) transporter
Measurement: IC50 = 139 nM (pChEMBL 6.860000133514404)
Descriptors: MW 289.33, ALogP 1.53, HBA 5, HBD 1, PSA 64.63, QED 0.85
Compound (SMILES): O[C@H]1CN(Cc2ccc(F)cc2)CC[C@H]1CCOC(c1ccccc1)c1ccccc1
InChIKey: SEGLRXUOVKIQDG-NVQXNPDNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity towards norepinephrine transporter in rat striatum using [3H]nisoxetine as radioligand
Measurement: IC50 = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 419.54, ALogP 5.2, HBA 3, HBD 1, PSA 32.7, QED 0.54
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1cc(C)on1)C(C)C)Cc1ccc(F)cc1
InChIKey: CAYJBRBGZBCZKO-BHGBQCOSSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome coronavirus 2
UniProt: P0DTD1
Assay: Inhibition of SARS-CoV-2 MPro
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 598.67, ALogP 2.82, HBA 8, HBD 3, PSA 156.7, QED 0.21
Compound (SMILES): Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: NAUWTFJOPJWYOT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI-55 from recombinant human DAT expressed in CHOK1 cells after 3 hrs by scintillation counting method
Measurement: IC50 = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42