lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCC1Oc2ccc(OC)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: RLNRYNADPTVFSB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 377.48, ALogP 5.99, HBA 4, HBD 1, PSA 39.72, QED 0.66
Compound (SMILES): C=CCC1Oc2ccc(O)c(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: FOSHWESRGNRMBT-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 363.46, ALogP 5.68, HBA 4, HBD 2, PSA 50.72, QED 0.69
Compound (SMILES): Nc1nc(O)c2nc(N)n(CCCCCC(=O)O)c2n1
InChIKey: PBVBVXPCRZXJMQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for the inhibitory activity against PNP activity in dialyzed extracts from human erythrocytes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 280.29, ALogP 0.34, HBA 8, HBD 4, PSA 153.17, QED 0.55
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: Binding affinity towards human glucocorticoid receptor (GR) was determined using [3H]dexamethasone as radioligand in SF-1 cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 347.46, ALogP 5.46, HBA 3, HBD 2, PSA 41.49, QED 0.72
Compound (SMILES): CCN(CC)CCNc1ccc2ncn3c4c(OC)cccc4c(=O)c1c23
InChIKey: UOASRCCYMFZXGC-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 364.45, ALogP 3.2, HBA 6, HBD 1, PSA 58.87, QED 0.51
Compound (SMILES): CCCCCCn1c(N)nc2c(O)nc(N)nc21
InChIKey: JHPOULIDVXAZQQ-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was evaluated for the inhibitory activity against PNP activity in dialyzed extracts from human erythrocytes
Measurement: Ki = 12400 nM (pChEMBL 4.909999847412109)
Descriptors: MW 250.31, ALogP 1.28, HBA 7, HBD 3, PSA 115.87, QED 0.69
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 hydrolase
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae P99
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 hydrolase
Measurement: IC50 = 6770 nM (pChEMBL 5.170000076293945)
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, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Ability to inhibit the conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by i-NOS from human DLD-1 cells
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 2666 nM (pChEMBL 5.570000171661377)
Descriptors: MW 225.29, ALogP 1.6, HBA 4, HBD 1, PSA 53.71, QED 0.83
Compound (SMILES): COc1cc([N+](=O)[O-])c(OC)cc1CC(C)N
InChIKey: JQJRESSXOVAECC-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 240.26, ALogP 1.5, HBA 5, HBD 1, PSA 87.62, QED 0.62
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
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: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Inhibition of human HGPRT
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
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 class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 6560 nM (pChEMBL 5.179999828338623)
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: Inhibitory activity against Purine nucleoside phosphorylase evaluated by radiochemical assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
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 hydrolase
Measurement: IC50 = 2352 nM (pChEMBL 5.630000114440918)
Descriptors: MW 492.71, ALogP 7.04, HBA 3, HBD 1, PSA 35.16, QED 0.3
Compound (SMILES): CCN(CC)CCNc1ccc2ncn3c4c(OC)ccc(O)c4c(=O)c1c23
InChIKey: AWMRRELRWBHCHQ-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 380.45, ALogP 2.91, HBA 7, HBD 2, PSA 79.1, QED 0.48
Compound (SMILES): CCCCCCc1cc(OC)c(CC(C)N)cc1OC
InChIKey: NICYQFWHLYLNFE-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 = 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: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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: D-amino-acid oxidase (SINGLE PROTEIN), Sus scrofa
UniProt: P00371
Assay: Binding affinity to pig kidney DAAO by ITC method
Measurement: Kd = 4430 nM (pChEMBL 5.349999904632568)
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 hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 502.64, ALogP 4.63, HBA 5, HBD 1, PSA 78.53, QED 0.38
Compound (SMILES): CCCCc1cc(OC)c(CC(C)N)cc1OC
InChIKey: NGVDYAULSQKEGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 251.37, ALogP 2.94, HBA 3, HBD 1, PSA 44.48, QED 0.81
Compound (SMILES): CCCCCNC(=O)c1cccc2n[nH]c(O)c12
InChIKey: JIAUOUASSSLCHX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of LTB4 (LT) production in dog blood
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 247.3, ALogP 2.19, HBA 3, HBD 3, PSA 78.01, QED 0.71
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1C
InChIKey: NTJQREUGJKIARY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor in rat hippocampal tissue
Measurement: Ki = 5125 nM (pChEMBL 5.289999961853027)
Descriptors: MW 209.29, ALogP 1.9, HBA 3, HBD 1, PSA 44.48, QED 0.82
Compound (SMILES): CCN(CC)CCNc1ccc2ncn3c4cc(OC)c(OC)c(O)c4c(=O)c1c23
InChIKey: KLRWUXYFLIVSCV-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of human recombinant NQO2 assessed as reduction of DCPIP by spectrophotometry
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 410.47, ALogP 2.92, HBA 8, HBD 2, PSA 88.33, QED 0.43
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: TZJUVVIWVWFLCD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity towards 5-HT1B was determined
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 401.49, ALogP 1.22, HBA 7, HBD 0, PSA 86.71, QED 0.67
Compound (SMILES): O=c1[nH]n(-c2ccccc2)c2ccccc12
InChIKey: MTYIBGCJCVRBMH-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 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 210.24, ALogP 2.32, HBA 2, HBD 1, PSA 37.79, QED 0.66
Compound (SMILES): O=c1[nH]n(Cc2ccccc2)c2ccccc12
InChIKey: SXPJFDSMKWLOAB-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 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 224.26, ALogP 2.38, HBA 2, HBD 1, PSA 37.79, QED 0.71
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChIKey: QWCRAEMEVRGPNT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-8-OH-DPAT from 5HT1A receptor (unknown origin)
Measurement: Ki = 34.3 nM (pChEMBL 7.460000038146973)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
Measurement: IC50 = 6250 nM (pChEMBL 5.199999809265137)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
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): COc1cc(CC(C)N)c(OC)cc1O
InChIKey: XZYTWVYCADLTTI-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 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 211.26, ALogP 1.3, HBA 4, HBD 2, PSA 64.71, QED 0.79
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: PNP activity in human RBC
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
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: Binding affinity towards dopamine receptor D2 in rat striatal membrane using [3H]spiperone
Measurement: IC50 = 2280 nM (pChEMBL 5.639999866485596)
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: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
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 hydrolase
Measurement: IC50 = 282 nM (pChEMBL 6.550000190734863)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
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 hydrolase
Measurement: IC50 = 2981 nM (pChEMBL 5.53000020980835)
Descriptors: MW 529.67, ALogP 4.58, HBA 5, HBD 2, PSA 98.4, QED 0.35
Compound (SMILES): CCCOC(=O)c1cc(OC)c(CC(C)N)cc1OC
InChIKey: WCFHJUFPNNTMGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 281.35, ALogP 2.16, HBA 5, HBD 1, PSA 70.78, QED 0.78
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: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
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: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.89 nM (pChEMBL 9.050000190734863)
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), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor sites by using [3H]ketanserin as radioligand
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae P99
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 hydrolase
Measurement: IC50 = 423 nM (pChEMBL 6.369999885559082)
Descriptors: MW 517.61, ALogP 4.53, HBA 6, HBD 1, PSA 112.44, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCCC(=O)O)s/c(=N\C(=O)c2ccc(C(=N)N)cc2)n1Cc1ccccc1
InChIKey: ZSRGNUDELMAJFT-VYIQYICTSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
Descriptors: MW 465.54, ALogP 2.14, HBA 6, HBD 4, PSA 150.63, QED 0.3
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 cleavage
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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), Bos taurus
UniProt: P16116
Assay: Inhibition of ALR2 (aldose reductase) of bovine lens
Measurement: IC50 = 32870 nM (pChEMBL 4.480000019073486)
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 rat 5-Lipoxygenase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 hydrolase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.72, ALogP 5.92, HBA 4, HBD 1, PSA 69.3, QED 0.32
Compound (SMILES): CCCc1cc(OC)c(CC(C)N)cc1OC
InChIKey: UEEAUFJYLUJWQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 237.34, ALogP 2.55, HBA 3, HBD 1, PSA 44.48, QED 0.83
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 hydrolase
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
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 hydrolase
Measurement: IC50 = 939 nM (pChEMBL 6.03000020980835)
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: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Antagonism of 5-HT2A receptor of rat tail artery
Measurement: Kd = 0.2818 nM (pChEMBL 9.550000190734863)
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 A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Compound was tested in vitro for Thromboxane A2 receptor antagonism by inhibiting contraction of rat aorta induced by the stable thromboxane agonist U-46,619
Measurement: Kd = 81.28 nM (pChEMBL 7.090000152587891)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae P99
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae P99
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibitory activity against beta-Lactamase enzyme derived from Enterobacter cloacae P99
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
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: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 4.76 nM (pChEMBL 8.319999694824219)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit Beta-lactamase was measured on Enterobacter cloacae P99
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: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.09 nM (pChEMBL 10.050000190734863)
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 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 101 nM (pChEMBL 7)
Descriptors: MW 223.32, ALogP 2.16, HBA 3, HBD 1, PSA 44.48, QED 0.83
Compound (SMILES): CCOc1cc(OC)c(CC(C)N)cc1OC
InChIKey: ITZLAXJQDMGDEO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 239.31, ALogP 1.99, HBA 4, HBD 1, PSA 53.71, QED 0.82
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: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 311.34, ALogP 2.24, HBA 3, HBD 4, PSA 116.27, QED 0.48
Compound (SMILES): Cc1nc(N(C)C(=O)c2ccc(C(=N)N)cc2)sc1CCC(=O)O
InChIKey: XLDVJVWIKCPJPM-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 346.41, ALogP 2.03, HBA 5, HBD 3, PSA 120.37, QED 0.55
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 hydrolase
Measurement: IC50 = 9623 nM (pChEMBL 5.019999980926514)
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: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]mesulergine as radioligand
Measurement: Ki = 1217 nM (pChEMBL 5.920000076293945)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
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): Cn1c2ccccc2c(=O)n1Cc1ccccc1
InChIKey: HBWGTSIDRXRGNT-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.29, ALogP 2.39, HBA 3, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): c1ccc(COc2[nH]nc3ccccc23)cc1
InChIKey: KXIMCEQJXLUWHI-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 224.26, ALogP 3.14, HBA 2, HBD 1, PSA 37.91, QED 0.74
Compound (SMILES): Cn1c(=O)c2ccccc2n1Cc1ccccc1
InChIKey: NFORNYYKGJATQW-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.29, ALogP 2.39, HBA 3, HBD 0, PSA 26.93, QED 0.67
Compound (SMILES): C[C@](N)(Cc1ccc(O)c(O)c1)C(=O)O
InChIKey: CJCSPKMFHVPWAR-JTQLQIEISA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
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 class C (SINGLE PROTEIN), Enterobacter cloacae
UniProt: Q59401
Assay: Inhibition of Class C beta-lactamase from Enterobacter cloacae strain P99
Measurement: IC50 = 498 nM (pChEMBL 6.300000190734863)
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 hydrolase
Measurement: IC50 = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.6, ALogP 4.76, HBA 4, HBD 1, PSA 69.3, QED 0.41
Compound (SMILES): CCn1c(C)c(C(=O)NCCC(=O)O)s/c1=N\C(=O)c1ccc(C(=N)N)cc1
InChIKey: UUAIRECMWIZNBH-PYCFMQQDSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 403.46, ALogP 1.11, HBA 6, HBD 4, PSA 150.63, QED 0.4
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 hydrolase
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
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: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
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: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 326.48, ALogP 4.89, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): COc1nn(Cc2ccccc2)c2ccccc12
InChIKey: WKRXNLHIWBMTPM-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 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 238.29, ALogP 3.09, HBA 3, HBD 0, PSA 27.05, QED 0.7
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 (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: The concentration of compound to inhibit beta-lactamase was measured on Enterobacter cloacae P99
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: 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; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 297.4, ALogP 5.28, HBA 1, HBD 1, PSA 12.03, QED 0.54
Compound (SMILES): N.N.O=C(CBr)c1cn(C2CC(O)C(OP(=O)(O)O)O2)c(=O)[nH]c1=O
InChIKey: XJANIVUFGRSRFY-UHFFFAOYSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00469
Assay: Inactivation of thymidylate synthetase measured asKi at 6.8 pH 30 degrees Celsius temp
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 415.09, ALogP -1.17, HBA 8, HBD 4, PSA 168.15, QED 0.26
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 hydrolase
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
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 hydrolase
Measurement: IC50 = 338 nM (pChEMBL 6.46999979019165)
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: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory activity against IL-1 beta converting enzyme was evaluated.
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 hydrolase
Measurement: IC50 = 2138 nM (pChEMBL 5.670000076293945)
Descriptors: MW 478.68, ALogP 6.73, HBA 3, HBD 1, PSA 35.16, QED 0.32
Compound (SMILES): Cn1[nH]c(=O)c2ccccc21
InChIKey: ONNIFDMRZCMQQM-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 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 148.16, ALogP 0.87, HBA 2, HBD 1, PSA 37.79, QED 0.59
Compound (SMILES): COc1cc(CC(C)N)c(OC)cc1N
InChIKey: YUGDRVMIVMZKEL-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 210.28, ALogP 1.18, HBA 4, HBD 2, PSA 70.5, QED 0.73
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: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
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] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B expressed in baculovirus infected BTI insect cell microsomes using kynuramine as substrate after 20 mins by fluorescence spectroscopy
Measurement: IC50 = 7870 nM (pChEMBL 5.099999904632568)
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: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Lipoxygenase (SINGLE PROTEIN), Glycine max
UniProt: Q39829
Assay: Inhibition of soybean LOX assessed as reduction in conversion of sodium linoleate to 13-hydroperoxylinoleic acid by UV spectroscopy
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
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 hydrolase
Measurement: IC50 = 667 nM (pChEMBL 6.179999828338623)
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: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Tested for its binding affinity towards human recombinant Melanocortin 1 receptor by using radioligand binding assay
Measurement: Ki = 32000 nM (pChEMBL 4.5)
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 hydrolase
Measurement: IC50 = 2935 nM (pChEMBL 5.53000020980835)
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: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Binding affinity for neutrophil collagenase (MMP-1)
Measurement: Ki = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 474.51, ALogP 2.91, HBA 6, HBD 4, PSA 117.12, QED 0.31
Compound (SMILES): CCN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc(Cl)ccc2S1(=O)=O
InChIKey: DTCMEFWAOSYPAY-ZENAZSQFSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human calpain I; Not determined
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 420.92, ALogP 2.2, HBA 4, HBD 1, PSA 83.55, QED 0.73
Compound (SMILES): CCc1c(C)[nH]c2c1C(=O)C(CN1CCOCC1)CC2
InChIKey: KLPWJLBORRMFGK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition constant for in vitro inhibition of [3H]-SCH- 23390 binding to striatal membranes Dopamine receptor D1
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.38, ALogP 1.96, HBA 3, HBD 1, PSA 45.33, QED 0.92
Compound (SMILES): O=C(O)Cn1c(=O)c2ccccc2c(=O)c2ccccc21
InChIKey: XDEOJTNMLAAQPA-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 8.5 - 410
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 281.27, ALogP 1.6, HBA 4, HBD 1, PSA 76.37, QED 0.77
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: Inhibitory activity against aldose reductase in rat lens
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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: Affinity for purified activated GPIIb/IIIa fibrinogen receptor in ELISA
Measurement: IC50 = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 332.39, ALogP 2.01, HBA 5, HBD 4, PSA 129.16, QED 0.47
Compound (SMILES): Nc1ncnc2c1ncn2C1CC(O)C(O)C1O
InChIKey: VFKHECGAEJNAMV-UHFFFAOYSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Mus musculus
UniProt: P50247
Assay: Binding affinity against L929 cells AdoHcy hydrolase activity
Measurement: Ki = 11.1 nM (pChEMBL 7.960000038146973)
Descriptors: MW 251.25, ALogP -1.56, HBA 8, HBD 4, PSA 130.31, QED 0.48
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: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
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: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: In vitro for binding affinity against sigma receptor using [3H](+)-3-PPP as radioligand
Measurement: IC50 = 1910 nM (pChEMBL 5.71999979019165)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Binding affinity against sigma receptor
Measurement: IC50 = 4570.88 nM (pChEMBL 5.340000152587891)
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: In vitro inhibitory activity against Cytochrome P450 19A1 in human placental microsomes
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
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: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
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 hydrolase
Measurement: IC50 = 1777 nM (pChEMBL 5.75)
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 hydrolase
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
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 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 = 57000 nM (pChEMBL 4.239999771118164)
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: Mitochondrial complex V; ATP synthase (PROTEIN COMPLEX), Bos taurus
UniProt: P05630
Assay: Inhibitory activity against bovine mitochondrial F1F0-ATP hydrolase
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
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 low affinity state expressed in HEK293 cells
Measurement: Ki = 244 nM (pChEMBL 6.610000133514404)
Descriptors: MW 267.33, ALogP 2.85, HBA 3, HBD 2, PSA 43.7, QED 0.72