lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCC1Oc2cccc(CO)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CRODFMXMGHZTCT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional activation in CV-1 cells expressing human glucocorticoid receptor
Measurement: EC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 347.46, ALogP 5.46, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): S=C(Nc1ccc(Cl)cc1)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: IOUBYYSILSOUNU-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 426.76, ALogP 6, HBA 4, HBD 1, PSA 39.08, QED 0.51
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccc3)[C@H]2SC1.[Na+]
InChIKey: DITNXALJFVVUBN-VTCZREISSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 345.38, ALogP 1.89, HBA 5, HBD 1, PSA 83.91, QED 0.51
Compound (SMILES): O=C(Nc1ccc(Cl)cc1Cl)OC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: QEAYWQUFAJAIBT-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 445.13, ALogP 6.49, HBA 4, HBD 1, PSA 56.15, QED 0.49
Compound (SMILES): C#CC1Cc2cc(C)sc2C(N)=N1
InChIKey: YZFZKTWAMLXSPG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Ability to inhibit the conversion of [3H]-L-Arg to [3H]L-citrulline catalyzed by n-NOS from rat cerebellum
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 190.27, ALogP 1.32, HBA 3, HBD 1, PSA 38.38, QED 0.62
Compound (SMILES): COc1cc(OC)c(OC)cc1CC(C)N
InChIKey: TVSIMAWGATVNGK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Cl)Cl)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: DOJBYSMKRTUWHM-HNCPQSOCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 370.17, ALogP 0.17, HBA 6, HBD 1, PSA 118.05, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/CO)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: WQJGTXOSIODSOO-LESAWYNJSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 331.3, ALogP -1.6, HBA 7, HBD 2, PSA 138.28, QED 0.36
Compound (SMILES): Nc1nc(O)c2ncn(CCCCCP(=O)(O)O)c2n1
InChIKey: ZQMIYPAADORARG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P85973
Assay: Tested for its ability to inhibit calf spleen purine nucleoside phosphorylase (PNP)
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 301.24, ALogP 0.46, HBA 7, HBD 4, PSA 147.38, QED 0.44
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: LLFPVHHZDAVSKO-AUVFBUBCSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: The compound was evaluated for inhibition against Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 401.39, ALogP -0.25, HBA 8, HBD 1, PSA 144.35, QED 0.38
Compound (SMILES): Nc1nc(O)c2nc(N)n(Cc3ccccc3)c2n1
InChIKey: DPDYTYOWSIRPMB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Tested for its inhibitory activity against human erythrocytic purine nucleoside phosphorylase
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 256.27, ALogP 0.74, HBA 7, HBD 3, PSA 115.87, QED 0.62
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(Cc2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WVMMDJDPEOYFFD-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.71, ALogP 7.04, HBA 3, HBD 1, PSA 35.16, QED 0.3
Compound (SMILES): CCCCCCc1cc(OC)c(CC(C)N)cc1OC
InChIKey: NICYQFWHLYLNFE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 279.42, ALogP 3.72, HBA 3, HBD 1, PSA 44.48, QED 0.7
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(Cl)c(Cl)c2)CC1CCc1ccccc1
InChIKey: ATCZOHKTHRESBW-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against cytochrome P450 2C9
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 555.53, ALogP 6.24, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): Oc1n[nH]c2ccccc12
InChIKey: SWEICGMKXPNXNU-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 134.14, ALogP 1.27, HBA 2, HBD 2, PSA 48.91, QED 0.57
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: AZPRVIIDMNLACN-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 502.64, ALogP 4.63, HBA 5, HBD 1, PSA 78.53, QED 0.38
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1C
InChIKey: NTJQREUGJKIARY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity against 5-HT1B serotonin receptor in rat striatum
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: TZJUVVIWVWFLCD-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity against human Alpha-1a adrenergic receptor was evaluated by cloned receptor binding assay
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 401.49, ALogP 1.22, HBA 7, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity to 5-HT2A (unknown origin)
Measurement: Ki = 3240 nM (pChEMBL 5.489999771118164)
Descriptors: MW 385.51, ALogP 2.09, HBA 6, HBD 0, PSA 69.64, QED 0.55
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccc3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: SKGQDGIAMZYGNZ-VTCZREISSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.37, ALogP 0.57, HBA 6, HBD 1, PSA 118.05, QED 0.46
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C\c3ccccc3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: SKGQDGIAMZYGNZ-UAZDEZGFSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 377.37, ALogP 0.57, HBA 6, HBD 1, PSA 118.05, QED 0.46
Compound (SMILES): Nc1nc2[nH]c(N)nc2c(=O)[nH]1
InChIKey: WYDKPTZGVLTYPG-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for 50% inhibition of purine nucleoside phosphorylase activity by was measured by the conversion of [8-14C]-inosine to [8-14C]-hypoxanthine
Measurement: IC50 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 166.14, ALogP -1.19, HBA 5, HBD 4, PSA 126.47, QED 0.39
Compound (SMILES): c1ccc2cc(CNCCc3c[nH]c4ccccc34)ccc2c1
InChIKey: QWXWNQKFHDHYQE-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 300.4, ALogP 4.65, HBA 1, HBD 2, PSA 27.82, QED 0.52
Compound (SMILES): CCCN1CCCC(c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]haloperidol binding for Dopamine receptor D2 in rat striatal membranes.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)CC1CCc1ccccc1
InChIKey: WWSSVYKRGKBYSL-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against cytochrome P450 2C9
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 542.75, ALogP 6.23, HBA 4, HBD 1, PSA 69.3, QED 0.3
Compound (SMILES): O=S(=O)(c1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: GMWYRWYOPACUFK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 472.61, ALogP 4.62, HBA 4, HBD 1, PSA 69.3, QED 0.43
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C\Br)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: WCIYLCUOEPHKQQ-FISNJWAKSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 380.17, ALogP -0.24, HBA 6, HBD 1, PSA 118.05, QED 0.41
Compound (SMILES): CC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: LIUNHKQLKIOFTF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 529.67, ALogP 4.58, HBA 5, HBD 2, PSA 98.4, QED 0.35
Compound (SMILES): CCCCCCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: LRKBTRNJFNIXMH-WDYHNOPSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 382.59, ALogP 6.45, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(C)(C)C)[C@H]2SC1.[Na+]
InChIKey: FIAIPWZZWBPKMV-HTOGEZAYSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 325.39, ALogP 1.78, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): Cc1c(C(=O)N(C)CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
InChIKey: KUAQHDLCRHDEOT-UZYVYHOESA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 51.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 403.46, ALogP 0.97, HBA 6, HBD 3, PSA 141.84, QED 0.49
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1CCCc1ccccc1
InChIKey: XKCYCNKOOGOHIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5HT2A receptor expressed in NIH3T3 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 313.44, ALogP 3.77, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Cl)Cl)[C@H]2SC1.[Na+]
InChIKey: VLPRUZWJDKXOIC-HNCPQSOCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 338.17, ALogP 1.49, HBA 5, HBD 1, PSA 83.91, QED 0.48
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c1
InChIKey: DGSSBEGOQKDOPI-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 517.61, ALogP 4.53, HBA 6, HBD 1, PSA 112.44, QED 0.27
Compound (SMILES): O=c1cc(-c2ccccc2)oc2cc(O)c(O)c(O)c12
InChIKey: FXNFHKRTJBSTCS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: IC50 was measured as concentration required to inhibit 50% of HIV-integrase integration
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.59
Compound (SMILES): O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChIKey: REFJWTPEDVJJIY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: In vitro inhibitory activity against aldose reductase (ALR2) from rat lens extraction.
Measurement: IC50 = 8320 nM (pChEMBL 5.079999923706055)
Descriptors: MW 302.24, ALogP 1.99, HBA 7, HBD 5, PSA 131.36, QED 0.43
Compound (SMILES): NC1=NN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: CPXGGWXJNQSFEP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of LTB4 production was measured in rat blood
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 229.21, ALogP 2.19, HBA 3, HBD 1, PSA 41.62, QED 0.8
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3ncc[nH]3)C(CCc3ccccc3)C2)cc1
InChIKey: RHVJCBFPRBRDSX-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): Cc1[nH]cnc1CN1c2ccccc2CN(S(=O)(=O)c2ccc(F)cc2)CC1CCc1ccccc1
InChIKey: OOQMUYRDXKMWLS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)c(Cl)c1
InChIKey: DZWRYJPRGCJOAS-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 532.07, ALogP 5.15, HBA 5, HBD 1, PSA 93.09, QED 0.36
Compound (SMILES): O=C(c1ccc(F)cc1)C1CCN(CCn2c(=O)[nH]c3ccccc3c2=O)CC1
InChIKey: FPCCSQOGAWCVBH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Antagonism against H1 histamine receptor of guinea pig ileum
Measurement: Kd = 1.413 nM (pChEMBL 8.850000381469727)
Descriptors: MW 395.43, ALogP 2.42, HBA 5, HBD 1, PSA 75.17, QED 0.67
Compound (SMILES): O=C(O)COc1ccc(CCNS(=O)(=O)c2ccccc2)cc1
InChIKey: XTNWJMVJVSGKLR-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Activity against TXA2 synthase in bovine platelet microsome
Measurement: IC50 = 94100 nM (pChEMBL 4.03000020980835)
Descriptors: MW 335.38, ALogP 1.67, HBA 4, HBD 2, PSA 92.7, QED 0.77
Compound (SMILES): CON(C)C(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+]
InChIKey: SAQBNNWPAMGPIM-FPJIVHIKSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 356.36, ALogP -0.25, HBA 7, HBD 1, PSA 113.45, QED 0.31
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C=O)[C@H]2SC1.[Na+]
InChIKey: KORBBXIOHGOALU-LESAWYNJSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 297.29, ALogP -0.07, HBA 6, HBD 1, PSA 100.98, QED 0.34
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C=CC(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: UEHSMGNSXPDOSO-SOLPBCPZSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.4, ALogP 0.61, HBA 6, HBD 1, PSA 118.05, QED 0.34
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(=O)OC(C)(C)C)[C@H]2SC1.[Na+]
InChIKey: OQBJWNLSPIIVLJ-AUVFBUBCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Escherichia coli WC3310 TEM-2
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 369.4, ALogP 1.07, HBA 7, HBD 1, PSA 110.21, QED 0.45
Compound (SMILES): Cn1c2c(s/c1=N\C(=O)c1ccc(C(=N)N)cc1)C(=O)N(CCC(=O)O)C2
InChIKey: OHYSAAPBMBXXQQ-JZJYNLBNSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 67.9 nM (pChEMBL 7.170000076293945)
Descriptors: MW 387.42, ALogP 0.54, HBA 6, HBD 3, PSA 141.84, QED 0.51
Compound (SMILES): CC(=O)/C=C1/C(=O)N2C(C(=O)[O-])=C(COC(C)=O)CS[C@H]12.[Na+]
InChIKey: MTQGEMTZNZTXIU-QUWBXNQFSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 311.32, ALogP 0.32, HBA 6, HBD 1, PSA 100.98, QED 0.45
Compound (SMILES): Cc1c(CCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1C
InChIKey: KMVGGEMBEYLCFD-MNDPQUGUSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 346.41, ALogP 1.44, HBA 5, HBD 3, PSA 121.53, QED 0.56
Compound (SMILES): CCc1cc(OC)c(CC(C)N)cc1OC
InChIKey: HXJKWPGVENNMCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in Sprague-Dawley rat brain by liquid scintillation spectroscopy
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 223.32, ALogP 2.16, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): N=C(N)c1ccc(C(=O)Nc2cccc(CCC(=O)O)c2)cc1
InChIKey: QKICCTXUZWAFQK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 311.34, ALogP 2.24, HBA 3, HBD 4, PSA 116.27, QED 0.48
Compound (SMILES): Cc1nc(CN2c3ccccc3CN(S(=O)(=O)c3ccc(F)cc3)CC2CCc2ccccc2)c[nH]1
InChIKey: QIBQNJKMUJGWIQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 504.63, ALogP 5.07, HBA 4, HBD 1, PSA 69.3, QED 0.38
Compound (SMILES): COc1ccc(OC)c(CC(C)N)c1
InChIKey: LATVFYDIBMDBSY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory concentration against monoamine oxidase A in rat brain mitochondrial suspension
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 195.26, ALogP 1.59, HBA 3, HBD 1, PSA 44.48, QED 0.79
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)C(=C(Br)Br)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: VXXUBJWBUJJPCS-HNCPQSOCSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 459.07, ALogP 0.49, HBA 6, HBD 1, PSA 118.05, QED 0.37
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 84921.4 nM (pChEMBL 4.070000171661377)
Descriptors: MW 211.22, ALogP 0.44, HBA 4, HBD 4, PSA 103.78, QED 0.54
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/c3ccccn3)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: PCNNKTRTIGEUTC-XPKXUALMSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P00807
Assay: The compound was evaluated for inhibition against Beta-lactamase TEM derived from Staphylococcus aureus
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 378.36, ALogP -0.04, HBA 7, HBD 1, PSA 130.94, QED 0.44
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YKHPFCVXIGYTRM-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 490.6, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): N#Cc1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: XSKKRKKUTSKCGE-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 497.62, ALogP 4.49, HBA 5, HBD 1, PSA 93.09, QED 0.41
Compound (SMILES): O=C([O-])[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21.[Na+]
InChIKey: WOGMLDNCNBLDCA-JSYANWSFSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 199.16, ALogP -1.1, HBA 4, HBD 2, PSA 87.07, QED 0.55
Compound (SMILES): CCCCn1c(C)c(C(=O)NCCC(=O)O)s/c1=N\C(=O)c1ccc(C(=N)N)cc1
InChIKey: SLBRICLACOVBRL-GFMRDNFCSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 6.26 nM (pChEMBL 8.199999809265137)
Descriptors: MW 431.52, ALogP 1.89, HBA 6, HBD 4, PSA 150.63, QED 0.35
Compound (SMILES): CCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: STCMXLSWPAFYPU-XVYLWALFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 326.48, ALogP 4.89, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CC(=O)OCC1=C(C(=O)[O-])N2C(=O)/C(=C/C(C)(C)C)[C@H]2S(=O)(=O)C1.[Na+]
InChIKey: AASOLHFTXGKYIT-HTOGEZAYSA-M
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: The concentration of compound to inhibit beta-lactamase was measured on Escherichia coli WC3310
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 357.38, ALogP 0.46, HBA 6, HBD 1, PSA 118.05, QED 0.44
Compound (SMILES): c1ccc2cc(CNCc3cccc4ccccc34)ccc2c1
InChIKey: NKOBJVWGQSDPED-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 5.28, HBA 1, HBD 1, PSA 12.03, QED 0.54
Compound (SMILES): O=S(=O)(c1cc(Cl)ccc1Cl)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: YAXSUZMCTBTSBP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 541.5, ALogP 5.93, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: JRGUHOSLFBIWAQ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 522.67, ALogP 5.78, HBA 4, HBD 1, PSA 69.3, QED 0.29
Compound (SMILES): O=C1C=CC(=O)C=C1
InChIKey: AZQWKYJCGOJGHM-UHFFFAOYSA-N
Target: Cocaine esterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00748
Assay: Inhibition constant against human intestinal carboxylesterase 2 (hiCE) using nitrophenyl acetate (o-NPA) as substrate
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 108.1, ALogP 0.25, HBA 2, HBD 0, PSA 34.14, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc(CN2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: CCTBRCWXVIUBNA-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.68, ALogP 6.73, HBA 3, HBD 1, PSA 35.16, QED 0.32
Compound (SMILES): CCCCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: TWSVBZORGBDMKX-NNFASVCWSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 368.56, ALogP 6.06, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): O=C1C=CC(=O)C(c2ccccc2)=C1
InChIKey: RLQZIECDMISZHS-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of recombinant human MAO-A expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectroscopy
Measurement: IC50 = 5030 nM (pChEMBL 5.300000190734863)
Descriptors: MW 184.19, ALogP 1.78, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CC1(C)[N+]([O-])=[N+]([O-])C1(C)Br
InChIKey: CGJLFDXRWNCGDW-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 209.04, ALogP 1.36, HBA 2, HBD 0, PSA 52.14, QED 0.26
Compound (SMILES): CC(Cc1ccc(O)c(O)c1)C(C)Cc1ccc(O)c(O)c1
InChIKey: HCZKYJDFEPMADG-UHFFFAOYSA-N
Target: Transcription factor AP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P01100
Assay: Inhibition of Fos-Jun dimer formation (unknown origin)
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 302.37, ALogP 3.57, HBA 4, HBD 4, PSA 80.92, QED 0.64
Compound (SMILES): O=S(=O)(c1ccc(O)cc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: OFZIKAGJMKZCGO-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 488.61, ALogP 4.33, HBA 5, HBD 2, PSA 89.53, QED 0.4
Compound (SMILES): c1ccc2c(CCNCc3c[nH]c4ccccc34)c[nH]c2c1
InChIKey: RNQKFVUQTYKTMI-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 289.38, ALogP 3.98, HBA 1, HBD 3, PSA 43.61, QED 0.48
Compound (SMILES): O=S(=O)(c1cccc2cccnc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: ZIZPPVVMLFRSCK-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 523.66, ALogP 5.17, HBA 5, HBD 1, PSA 82.19, QED 0.32
Compound (SMILES): O=C(C[C@@H](Cc1ccc(-c2ccc3c(c2)OCO3)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)NO
InChIKey: MJTVUROZTDIMFT-MZEQIWSPSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 474.51, ALogP 2.91, HBA 6, HBD 4, PSA 117.12, QED 0.31
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChIKey: KLPWJLBORRMFGK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition constant for in vitro inhibition of [3H]spiperone binding to striatal membranes Dopamine receptor D2
Measurement: Ki = 33.11 nM (pChEMBL 7.480000019073486)
Descriptors: MW 276.38, ALogP 1.96, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): O=C(O)CN(C(=O)c1cccc2ccccc12)c1ccccc1
InChIKey: NRDBQOZBVOATJU-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of aldose reductase from rat lens. Value ranges from 1.0 - 34
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 305.33, ALogP 3.57, HBA 2, HBD 1, PSA 57.61, QED 0.8
Compound (SMILES): Cc1nc(NC(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O
InChIKey: NXTXRLGABIDNIS-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Binding to [125I]- fibrinogen by washed platelet fibrinogen receptor
Measurement: IC50 = 60.5 nM (pChEMBL 7.21999979019165)
Descriptors: MW 332.39, ALogP 2.01, HBA 5, HBD 4, PSA 129.16, QED 0.47
Compound (SMILES): CCCCCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: TWSVBZORGBDMKX-KQEPUZBESA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.56, ALogP 6.06, HBA 2, HBD 0, PSA 34.14, QED 0.55
Compound (SMILES): CCCCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: WLAOFEXUHCVHAH-ROJXXRNDSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 354.53, ALogP 5.67, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): CN1CCCC(c2cccc(O)c2)C1
InChIKey: DKJJTEBJFLYIIS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 191.27, ALogP 2.2, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): Oc1cccc([C@H]2CCCNC2)c1
InChIKey: HYUOAVGLJXTEGX-JTQLQIEISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: IC50 = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 177.25, ALogP 1.86, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: XCVPQQKZRNPVKM-HWYUWTSOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): NC(=O)CI
InChIKey: PGLTVOMIXTUURA-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 184.96, ALogP -0.09, HBA 1, HBD 1, PSA 43.09, QED 0.45
Compound (SMILES): O=S(=O)(c1cccc2nonc12)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: VGARCTAIYARSNF-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 514.61, ALogP 4.16, HBA 7, HBD 1, PSA 108.22, QED 0.35
Compound (SMILES): O=S(=O)(c1cccs1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: DUQYLOPGLOOVAP-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 478.64, ALogP 4.68, HBA 5, HBD 1, PSA 69.3, QED 0.42
Compound (SMILES): NCCCNCc1ccc2ccccc2c1
InChIKey: LJAAVUZYHYDXMK-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 214.31, ALogP 2.28, HBA 2, HBD 2, PSA 38.05, QED 0.75
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2Cc3ccccc3N(Cc3c[nH]cn3)C(CCc3ccccc3)C2)cc1
InChIKey: YQGNXQWPWJAAKQ-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibitory activity against ccytochrome P450 2C9
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(O)c(O)c1-3
InChIKey: VMWNQDUVQKEIOC-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]spiperone from human dopamine D2 receptor at high affinity state expressed in HEK293 cells
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72
Compound (SMILES): c1ccc2c(CNCc3c[nH]c4ccccc34)cccc2c1
InChIKey: SBMUMNGAFXWMQQ-UHFFFAOYSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: Tested for its binding affinity towards human recombinant Melanocortin 5 receptor by using radioligand binding assay
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 286.38, ALogP 4.61, HBA 1, HBD 2, PSA 27.82, QED 0.56
Compound (SMILES): C=C1C(=O)N[C@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(=O)O)[C@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](/C=C/C(C)=C/[C@H](C)[C@H](Cc2ccccc2)OC)[C@H](C)C(=O)N[C@@H](C(=O)O)CCC(=O)N1C
InChIKey: ZYZCGGRZINLQBL-GWRQVWKTSA-N
Target: Serine-threonine protein phosphatase 2A regulatory subunit (SINGLE PROTEIN), Gallus gallus
UniProt: Q8AWE3
Assay: Inhibitory concentration required against protein phosphatase 2A using pNPP assay
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 995.19, ALogP 0.83, HBA 11, HBD 11, PSA 340.64, QED 0.04
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: LNEPOXFFQSENCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in the rat brain using [3H]8-hydroxy-2-(di-n-propylamine)tetralin as radioligand.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 375.87, ALogP 4.43, HBA 3, HBD 1, PSA 40.54, QED 0.76
Compound (SMILES): O=S(=O)(N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1)C(F)(F)F
InChIKey: RTOXSJOYXMFDNR-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 464.51, ALogP 4.08, HBA 4, HBD 1, PSA 69.3, QED 0.6
Compound (SMILES): CCCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: TYNLGMGANHYOFS-CQPDLKSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 340.51, ALogP 5.28, HBA 2, HBD 0, PSA 34.14, QED 0.7
Compound (SMILES): NCCCCNC(=O)[C@H](CCCCNCc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: ZFHHOLCVRAGHIE-LJAQVGFWSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 485.68, ALogP 4.59, HBA 4, HBD 5, PSA 94.97, QED 0.16
Compound (SMILES): CCCCC(=O)OCC(=O)[C@@]1(O)Cc2c(O)c3c(c(O)c2[C@H](O[C@H]2C[C@H](NCc4ccccc4)[C@@H](O)[C@@H](C)C2)C1)C(=O)c1c(OC)cccc1C3=O
InChIKey: NMDYEYAQYUCPJO-YXVHJZLZSA-N
Target: Beta-chimaerin (SINGLE PROTEIN), Homo sapiens
UniProt: P52757
Assay: Binding affinity towards beta chimerin
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 715.8, ALogP 4.24, HBA 12, HBD 5, PSA 188.92, QED 0.1
Compound (SMILES): C[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: BWNQBQAKVQVBHH-CZKBIPHFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 298.43, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CCC[C@@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: STCMXLSWPAFYPU-XTORZRHISA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 326.48, ALogP 4.89, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CCCCCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: LRKBTRNJFNIXMH-XQRZRPSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 382.59, ALogP 6.45, HBA 2, HBD 0, PSA 34.14, QED 0.49
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: XDRPNNIYQDBGCD-PMCHYTPCSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 729.79, ALogP 1.08, HBA 11, HBD 3, PSA 220.42, QED 0.09
Compound (SMILES): Oc1cccc([C@@H]2CCCNC2)c1
InChIKey: HYUOAVGLJXTEGX-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity for dopamine receptor D2 was evaluated by the ability to displace [3H]spiperone
Measurement: IC50 = 1737.8 nM (pChEMBL 5.760000228881836)
Descriptors: MW 177.25, ALogP 1.86, HBA 2, HBD 2, PSA 32.26, QED 0.69
Compound (SMILES): CCN1C(=O)C=CC1=O
InChIKey: HDFGOPSGAURCEO-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 42561.5 nM (pChEMBL 4.369999885559082)
Descriptors: MW 125.13, ALogP -0.07, HBA 2, HBD 0, PSA 37.38, QED 0.46
Compound (SMILES): CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: GJNDXQBALKCYSZ-RYUDHWBXSA-N
Target: Solute carrier family 15 member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16348
Assay: Binding affinity to human PepT2 in SKTP cells
Measurement: Ki = 3801.89 nM (pChEMBL 5.420000076293945)
Descriptors: MW 264.32, ALogP 0.78, HBA 3, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): CCN1C(C(=O)N[C@@H](Cc2ccccc2)C(=O)C(=O)NCCNS(=O)(=O)c2ccc([N+](=O)[O-])cc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: TUGRHJMHLNWTQU-SKCDSABHSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human calpain 1 in Molt-4 cells (intact human T-cell leukemia cell line)
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 715.76, ALogP 0.69, HBA 11, HBD 3, PSA 220.42, QED 0.1
Compound (SMILES): NCCCNC(=O)[C@H](CNCc1c[nH]c2ccccc12)NCc1ccc2ccccc2c1
InChIKey: LEUXVEFDUIWOPN-VWLOTQADSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 429.57, ALogP 3.03, HBA 4, HBD 5, PSA 94.97, QED 0.24
Compound (SMILES): O=S(=O)(Cc1ccccc1)N1Cc2ccccc2N(Cc2c[nH]cn2)C(CCc2ccccc2)C1
InChIKey: KVWMHJWVMWYMFJ-UHFFFAOYSA-N
Target: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP synthase
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 486.64, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.39
Compound (SMILES): NCCNC(=O)[C@H](CNCc1ccc2ccccc2c1)NCc1ccc2ccccc2c1
InChIKey: QZPYDAAHESFSIR-SANMLTNESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 426.56, ALogP 3.32, HBA 4, HBD 4, PSA 79.18, QED 0.31
Compound (SMILES): CCCCC[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: WLAOFEXUHCVHAH-ZEVFXQAJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 354.53, ALogP 5.67, HBA 2, HBD 0, PSA 34.14, QED 0.61
Compound (SMILES): COc1cccc(-c2ccc(C[C@H](CC(=O)NO)C(=O)N[C@H]3c4ccccc4C[C@H]3O)cc2)c1
InChIKey: RDDJLUVPXZTDCT-QQSVUBKYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding affinity for human gelatinase A (MMP-2)
Measurement: Ki < 2.8 nM (pChEMBL 8.553000450134277)
Descriptors: MW 460.53, ALogP 3.19, HBA 5, HBD 4, PSA 107.89, QED 0.31
Compound (SMILES): N[C@H](CCC(=O)O)C(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: FDOQZTHOZSRANS-RUZDIDTESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Tested for its binding affinity towards human recombinant Melanocortin 4 receptor by using radioligand binding assay
Measurement: Ki = 89000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 426.52, ALogP 4.71, HBA 3, HBD 2, PSA 83.63, QED 0.43
Compound (SMILES): O=C(O)CCCCCNC(=O)N(Cc1ccc2ccccc2c1)Cc1cccc2ccccc12
InChIKey: AIQVHEKDZNMUKX-UHFFFAOYSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Tested for its binding affinity towards human recombinant Melanocortin 3 receptor by using radioligand binding assay
Measurement: Ki = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 454.57, ALogP 6.35, HBA 2, HBD 2, PSA 69.64, QED 0.27
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3cccc(Cl)c3)CC1)=CCC2
InChIKey: PFBQXBPMJULGOX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 484 nM (pChEMBL 6.320000171661377)
Descriptors: MW 396.96, ALogP 5.28, HBA 3, HBD 0, PSA 15.71, QED 0.66
Compound (SMILES): COc1cccc2c1C(CCCN1CCN(c3cccc(C(F)(F)F)c3)CC1)=CCC2
InChIKey: BKHFZQKDLQQYGU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of binding of radioligand [3H]spiroperidol to dopamine D2 receptor in rat striatal membranes
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 430.51, ALogP 5.65, HBA 3, HBD 0, PSA 15.71, QED 0.59
Compound (SMILES): C(#CCN1CCCC1)COC1=NOCC1
InChIKey: JBWNQBYECBRHET-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic receptor M2 in rat brain using [3H]QNB (quinuclidinyl benzylate) radioligand at a concentration of 0.12 nM
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 208.26, ALogP 0.84, HBA 4, HBD 0, PSA 34.06, QED 0.63
Compound (SMILES): CN(C)CC#CCN1OCCC1=O
InChIKey: ZDZCQJUIQDQGSU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Muscarinic receptor M2 in rat heart using [3H]QNB (quinuclidinyl benzylate) radioligand as a M2 non-selective muscarinic receptor antagonist at a concentration of 0.12 nM
Measurement: IC50 = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 182.22, ALogP -0.28, HBA 3, HBD 0, PSA 32.78, QED 0.55
Compound (SMILES): O=C1CCON1CC#CCN1CCCC1
InChIKey: VMJSEWCRPGCNOF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic receptor M2 in rat brain using [3H]QNB (quinuclidinyl benzylate) radioligand at a concentration of 0.12 nM
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 208.26, ALogP 0.25, HBA 3, HBD 0, PSA 32.78, QED 0.61
Compound (SMILES): O=C(O)CNC(=O)c1ccccc1
InChIKey: QIAFMBKCNZACKA-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 55600 nM (pChEMBL 4.25)
Descriptors: MW 179.17, ALogP 0.5, HBA 2, HBD 2, PSA 66.4, QED 0.71
Compound (SMILES): N=C(N)c1ccc(OCCCCCOc2ccc(C(=N)N)cc2)cc1
InChIKey: XDRYMKDFEDOLFX-UHFFFAOYSA-N
Target: Suppressor of tumorigenicity 14 protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Y6
Assay: compound was tested for inhibitory activity against Matriptase
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 340.43, ALogP 2.88, HBA 4, HBD 4, PSA 118.2, QED 0.3
Compound (SMILES): C[C@H]1CC2C(CCC3(C)C(=O)CCC23)C2(C)C=CC(=O)C=C12
InChIKey: BWNQBQAKVQVBHH-LQVSISNVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Apparent inhibition constant (Ki) Cytochrome P450 19A1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 298.43, ALogP 4.11, HBA 2, HBD 0, PSA 34.14, QED 0.67