lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: HXOQSHHECMXJDS-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.34, ALogP 7.11, HBA 3, HBD 1, PSA 55.13, QED 0.46
Compound (SMILES): CCN(CC)Cc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: OWNZVQSNZDGAED-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.35, ALogP 6.05, HBA 4, HBD 1, PSA 58.37, QED 0.49
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](N4CCN(c5cccc6c5OCCO6)CC4)CC3)c2c1
InChIKey: PFKURRJZRJYVCG-KESTWPANSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 67.2 nM (pChEMBL 7.170000076293945)
Descriptors: MW 435.54, ALogP 4.93, HBA 4, HBD 1, PSA 40.73, QED 0.63
Compound (SMILES): C[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H]2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@H]12
InChIKey: HZWZHWTZLZZBFF-UQYBFTDGSA-N
Target: Sex hormone-binding globulin (SINGLE PROTEIN), Homo sapiens
UniProt: P04278
Assay: Displacement of [3H]5alpha dihydrotestosterone from human sex hormone binding globulin
Measurement: Kd = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 302.46, ALogP 4.13, HBA 2, HBD 1, PSA 37.3, QED 0.73
Compound (SMILES): CCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: FAGBYPQQKUASSJ-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 347.85, ALogP 3.34, HBA 2, HBD 2, PSA 65.2, QED 0.87
Compound (SMILES): CN(C)CCN(C(=O)CNC(=O)c1cc2cc(Cl)ccc2[nH]1)C1CCCC1
InChIKey: ZEYIGLPPZZGAEE-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory concentration against glycogen phosphorylase
Measurement: IC50 = 9700 nM (pChEMBL 5.010000228881836)
Descriptors: MW 390.92, ALogP 2.88, HBA 3, HBD 2, PSA 68.44, QED 0.76
Compound (SMILES): CC(C)Nc1nc(N)c(C(=O)Nc2ccccn2)nc1Cl
InChIKey: INBCSHHGWOUOTC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 306.76, ALogP 2.18, HBA 6, HBD 3, PSA 105.82, QED 0.8
Compound (SMILES): c1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(c4nc5ccccc5[nH]4)CC3)cc2)cc1
InChIKey: HYOQFFBLOLYSDU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 3323 nM (pChEMBL 5.480000019073486)
Descriptors: MW 512.62, ALogP 5.85, HBA 6, HBD 2, PSA 99.27, QED 0.29
Compound (SMILES): Cc1ccc(COC(=O)NC(=O)c2cc(-c3ccc(OC(F)(F)F)cc3)cs2)cc1
InChIKey: FMBCNTQGGGDHCQ-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 435.42, ALogP 5.69, HBA 5, HBD 1, PSA 64.63, QED 0.56
Compound (SMILES): CNc1ncc(Cl)nc1C(=O)Nc1ccccn1
InChIKey: TXIAGDTYGRTGNY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 263.69, ALogP 1.82, HBA 5, HBD 2, PSA 79.8, QED 0.88
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2OCCCO2)c(C)c1
InChIKey: ACMBMSHNTWGGSL-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 532.47, ALogP 6.75, HBA 6, HBD 1, PSA 76.83, QED 0.33
Compound (SMILES): Cc1ccc(COC(=O)NC(=O)c2cc(-c3ccc(-c4ccccc4O)cc3)cs2)cc1
InChIKey: ZRYWWVOWAKCPRO-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 443.52, ALogP 6.16, HBA 5, HBD 2, PSA 75.63, QED 0.39
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cc(C)no2)c1=O
InChIKey: GEZSSSVQIGDDMR-XJDOXCRVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.6, ALogP 2.56, HBA 10, HBD 3, PSA 156.42, QED 0.28
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](NCCOc4cccc5[nH]ccc45)CC3)c2c1
InChIKey: LSKXJEHUQFPEHI-MAEOIBBWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 391.49, ALogP 5.48, HBA 2, HBD 3, PSA 52.84, QED 0.38
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)c(-c2ccc(CN3CCC(n4c(O)nc5ccccc54)CC3)cc2)nc1O
InChIKey: RJPLOWNWNWVHLW-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 533.68, ALogP 6.61, HBA 7, HBD 2, PSA 87.3, QED 0.24
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCOCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: ZFUKMGBZRXETJQ-KKFHFHRHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 576.66, ALogP 0.2, HBA 13, HBD 4, PSA 193.81, QED 0.24
Compound (SMILES): c1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CN3CCC(n4cnc5ccccc54)CC3)cc2)cc1
InChIKey: BUDCDMBOPKDELH-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 4237 nM (pChEMBL 5.369999885559082)
Descriptors: MW 512.62, ALogP 5.78, HBA 7, HBD 1, PSA 88.41, QED 0.3
Compound (SMILES): CCCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: SWDZLOFGNHDGGH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 432.35, ALogP 6.45, HBA 4, HBD 1, PSA 58.37, QED 0.47
Compound (SMILES): CC[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1cccc(NC(=O)[C@H](CC(=O)O)NC(C)=O)c1=O
InChIKey: XWTJWAAMOCNKHH-ACRUOGEOSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 588.64, ALogP 1.18, HBA 9, HBD 5, PSA 200.97, QED 0.19
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccc(N2CCCCC2)cc1
InChIKey: CKPKLRKUVZVFRF-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.34, ALogP 6.2, HBA 4, HBD 1, PSA 58.37, QED 0.54
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](NCCOc4cccc5[nH]ccc45)CC3)c2c1
InChIKey: LSKXJEHUQFPEHI-SAABIXHNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 1.73 nM (pChEMBL 8.760000228881836)
Descriptors: MW 391.49, ALogP 5.48, HBA 2, HBD 3, PSA 52.84, QED 0.38
Compound (SMILES): O=C(Nc1ccccc1C(=O)N1CCCCC1)c1c(-c2c(Cl)cccc2Cl)noc1CCC1OCCCO1
InChIKey: UXFUTVDCUMBKIO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 558.46, ALogP 6.22, HBA 6, HBD 1, PSA 93.9, QED 0.37
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2ccon2)c1=O
InChIKey: QLHDEYZCVHOGEF-OYKVQYDMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 513.58, ALogP 2.26, HBA 10, HBD 3, PSA 156.42, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(C)C)n1ccnc(NCc2nonc2C)c1=O
InChIKey: XIMSCIZHMWOJHC-CFMCSPIPSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 478.51, ALogP -0.86, HBA 12, HBD 4, PSA 184.58, QED 0.25
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3nc4ccccc4cc3-c3ccccc3)cc2)CC1
InChIKey: YYFLDZZDOUDZQM-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 365 nM (pChEMBL 6.440000057220459)
Descriptors: MW 510.64, ALogP 7.46, HBA 5, HBD 1, PSA 54.18, QED 0.26
Compound (SMILES): CC(=O)c1ccc(-c2ccc(-c3csc(C(=O)NCCN4CCOCC4)c3)cc2)cc1
InChIKey: KLKLICDHEUVYJL-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 434.56, ALogP 4.35, HBA 5, HBD 1, PSA 58.64, QED 0.56
Compound (SMILES): Cc1cccc(NC(=O)c2nc(Cl)cnc2N)n1
InChIKey: BRTMFTZMPQRINR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 263.69, ALogP 1.67, HBA 5, HBD 2, PSA 93.79, QED 0.86
Compound (SMILES): CCc1cc(N(CC)CC)ccc1NC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C
InChIKey: WJVRDNKNCJMNLW-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 446.38, ALogP 6.62, HBA 4, HBD 1, PSA 58.37, QED 0.44
Compound (SMILES): COc1ccccc1OCCN[C@H]1CC[C@@H](c2c[nH]c3ccc(F)cc32)CC1
InChIKey: VBRHXFSHZGCBJG-MAEOIBBWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 3.98 nM (pChEMBL 8.399999618530273)
Descriptors: MW 382.48, ALogP 5.01, HBA 3, HBD 2, PSA 46.28, QED 0.56
Compound (SMILES): CCN(CCO)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: IZZRMCWLXAQLQJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 434.32, ALogP 5.03, HBA 5, HBD 2, PSA 78.6, QED 0.55
Compound (SMILES): CCN(C(C)=O)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: LYWSOJBUVSBWAA-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.31, ALogP 5.58, HBA 4, HBD 1, PSA 75.44, QED 0.57
Compound (SMILES): CC(C)(Cc1ccc2ccccc2c1)NC[C@@H](O)COc1cccc(Cl)c1C#N
InChIKey: PZUJQWHTIRWCID-HXUWFJFHSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Inhibitory concentration was evaluated for in vitro calcilytic activity against human calcium receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 408.93, ALogP 4.72, HBA 4, HBD 2, PSA 65.28, QED 0.57
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](NCC4COc5ccccc5O4)CC3)c2c1
InChIKey: FIUWSYFTOFHJOS-VDYVPVQGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 23.2 nM (pChEMBL 7.630000114440918)
Descriptors: MW 380.46, ALogP 4.76, HBA 3, HBD 2, PSA 46.28, QED 0.69
Compound (SMILES): COc1ccc(-c2csc(C(=O)NCCN3CCOCC3)c2)cc1
InChIKey: VWGKXDUPRHRCAO-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 346.45, ALogP 2.49, HBA 5, HBD 1, PSA 50.8, QED 0.87
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)cnc2N)n1
InChIKey: PDWQQCXEJZOYJR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 243.27, ALogP 1.32, HBA 5, HBD 2, PSA 93.79, QED 0.83
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(C)n2)n1
InChIKey: ZSYAEVYFTWZUEW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 227.27, ALogP 2.35, HBA 3, HBD 1, PSA 54.88, QED 0.86
Compound (SMILES): Cc1ccc(COC(=O)NC(=O)c2cc(-c3ccc(-c4ccccc4)cc3)cs2)cc1
InChIKey: LYWORXBHRXQZHC-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 427.53, ALogP 6.46, HBA 4, HBD 1, PSA 55.4, QED 0.4
Compound (SMILES): c1ccc(-c2cc(-c3nn[nH]n3)cnc2-c2ccc(CNCc3ccc(-c4csnn4)cc3)cc2)cc1
InChIKey: IDOMNVMCTSOYEU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 502.61, ALogP 5.4, HBA 8, HBD 2, PSA 105.16, QED 0.29
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)c(OC)c1
InChIKey: WCVNBWJWDXKVSX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.35, ALogP 6.06, HBA 5, HBD 1, PSA 67.6, QED 0.48
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(Cc2ccc(-c3cc4ccccc4nc3-c3ccccc3)cc2)CC1
InChIKey: CGWOEOXQHIMZEQ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 3136 nM (pChEMBL 5.5)
Descriptors: MW 510.64, ALogP 7.46, HBA 5, HBD 1, PSA 54.18, QED 0.26
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)ccc2O)n1
InChIKey: DQPDVUHMHZDBEK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: In vitro potency against calcium flux in Ltk cells expressing human recombinant metabotropic glutamate receptor 5 using fluorescence detection
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 243.27, ALogP 2.05, HBA 4, HBD 2, PSA 75.11, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)c2cccc(Br)n2)n1
InChIKey: IQNMCFJVBQJVNL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 292.14, ALogP 2.8, HBA 3, HBD 1, PSA 54.88, QED 0.87
Compound (SMILES): COc1ccccc1OCCN[C@H]1CC[C@H](c2c[nH]c3ccc(F)cc32)CC1
InChIKey: VBRHXFSHZGCBJG-SAABIXHNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 6.48 nM (pChEMBL 8.1899995803833)
Descriptors: MW 382.48, ALogP 5.01, HBA 3, HBD 2, PSA 46.28, QED 0.56
Compound (SMILES): Cc1nc2ccccc2n1C1CCN(Cc2ccc(-c3ncc(-c4nn[nH]n4)cc3-c3ccccc3)cc2)CC1
InChIKey: ZUHYQEOCWOQRFV-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 6915 nM (pChEMBL 5.159999847412109)
Descriptors: MW 526.65, ALogP 6.09, HBA 7, HBD 1, PSA 88.41, QED 0.28
Compound (SMILES): Cn1nnnc1-c1cnc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)c1
InChIKey: MAIWERCSNSCGHS-UHFFFAOYSA-N
Target: RAC-beta serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31751
Assay: Inhibition of Akt2
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 542.65, ALogP 5.09, HBA 8, HBD 1, PSA 97.52, QED 0.32
Compound (SMILES): Nc1nc(N)c(C(=O)Nc2ccccn2)nc1Cl
InChIKey: UIOINPHYMCOKNA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 264.68, ALogP 0.94, HBA 6, HBD 3, PSA 119.81, QED 0.74
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(=O)NCc1ccccc1
InChIKey: UTPKSPZCLBYZIP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 480.35, ALogP 6.14, HBA 4, HBD 2, PSA 84.23, QED 0.35
Compound (SMILES): O=C(O)C1CCc2ccc(OCCCOc3ccc(OCC(F)(F)F)cc3Cl)cc2O1
InChIKey: RPDQRDHGKSEOQI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro binding affinity against human PPARalpha
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 460.83, ALogP 4.91, HBA 5, HBD 1, PSA 74.22, QED 0.54
Compound (SMILES): O=C(NCCN1CCOCC1)c1cc(-c2ccc(-c3ccncc3)cc2)cs1
InChIKey: VHKWGYDCLXOLAM-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 393.51, ALogP 3.54, HBA 5, HBD 1, PSA 54.46, QED 0.7
Compound (SMILES): Nc1ncc(Cl)nc1C(=O)Nc1ccccn1
InChIKey: LFZFMMSGWDUXGJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 249.66, ALogP 1.36, HBA 5, HBD 2, PSA 93.79, QED 0.84
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)ccc2N)n1
InChIKey: AJLMTLAHHZNLEA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 242.28, ALogP 1.93, HBA 4, HBD 2, PSA 80.9, QED 0.84
Compound (SMILES): Fc1ccc2[nH]c(C3CCN(Cc4ccc(-c5ncc(-c6nn[nH]n6)cc5-c5ccccc5)cc4)CC3)nc2c1
InChIKey: PLIPTRZNWFRKNU-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 239 nM (pChEMBL 6.619999885559082)
Descriptors: MW 530.61, ALogP 5.99, HBA 6, HBD 2, PSA 99.27, QED 0.27
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1Cl
InChIKey: UPESNOZJELQUBX-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 452.77, ALogP 6.71, HBA 4, HBD 1, PSA 58.37, QED 0.45
Compound (SMILES): Cc1cccc(NC(=O)c2nc(C)ccc2Nc2cccnc2)n1
InChIKey: OZWWGORJEFGSDB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 319.37, ALogP 3.48, HBA 5, HBD 2, PSA 79.8, QED 0.77
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Nc1ccccc1C(=O)NCc1ccc2c(c1)OCO2
InChIKey: INOXYKYUGVSEAJ-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 524.36, ALogP 5.87, HBA 6, HBD 2, PSA 102.69, QED 0.33
Compound (SMILES): CN(C)c1nc(N)c(C(=O)Nc2ccccn2)nc1Cl
InChIKey: QUODWOZQRXAWHV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 292.73, ALogP 1.43, HBA 6, HBD 2, PSA 97.03, QED 0.89
Compound (SMILES): CN(C)c1ncc(C(=O)Nc2ccccn2)nc1Cl
InChIKey: WHWIRWYESVKFAU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 277.71, ALogP 1.84, HBA 5, HBD 1, PSA 71.01, QED 0.93
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1C
InChIKey: IHEUNKNTHJYMRO-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 432.35, ALogP 6.36, HBA 4, HBD 1, PSA 58.37, QED 0.49
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@@H](NCCOc4cccc5c4OCCO5)CC3)c2c1
InChIKey: RHNPGMRUWOQALX-MAEOIBBWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.49, ALogP 4.77, HBA 4, HBD 2, PSA 55.51, QED 0.57
Compound (SMILES): O=C(Nc1ccccn1)c1cncc(Cl)n1
InChIKey: ZBPVIHJRINAVPO-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 254 nM (pChEMBL 6.590000152587891)
Descriptors: MW 234.65, ALogP 1.78, HBA 4, HBD 1, PSA 67.77, QED 0.86
Compound (SMILES): Cc1cncc(C(=O)Nc2ccccn2)n1
InChIKey: BVAMZHHKIKEBGK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 214.23, ALogP 1.43, HBA 4, HBD 1, PSA 67.77, QED 0.82
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIKey: QSXWMSOERGLVDJ-QGZVFWFLSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 421.4, ALogP 4.87, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): O=C(N[C@H](C(=O)O)c1ccccc1)c1cc(-c2ccc(OC(F)(F)F)cc2)cs1
InChIKey: QSXWMSOERGLVDJ-KRWDZBQOSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 421.4, ALogP 4.87, HBA 4, HBD 2, PSA 75.63, QED 0.6
Compound (SMILES): Cc1ccc2[nH]c(C3CCN(Cc4ccc(-c5ncc(-c6nn[nH]n6)cc5-c5ccccc5)cc4)CC3)nc2c1
InChIKey: HZDSUZFWBQPKML-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibitory concentration against Akt1 kinase
Measurement: IC50 = 763 nM (pChEMBL 6.119999885559082)
Descriptors: MW 526.65, ALogP 6.16, HBA 6, HBD 2, PSA 99.27, QED 0.27
Compound (SMILES): CCNc1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: ZVQDDIOONCXCLH-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.27, ALogP 5.64, HBA 4, HBD 2, PSA 67.16, QED 0.59
Compound (SMILES): CCN(CC)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2CCC2OCCCO2)cc1
InChIKey: ALRVUGNHBIWQLP-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of ghrelin-induced increase of intracellular [Ca2+] in CHO K cell FLIPR assay
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 518.44, ALogP 6.44, HBA 6, HBD 1, PSA 76.83, QED 0.35
Compound (SMILES): CN(C)c1cnc(C(=O)Nc2ccccn2)c(N)n1
InChIKey: QWLFIPIEXGHULZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 5084 nM (pChEMBL 5.289999961853027)
Descriptors: MW 258.29, ALogP 0.77, HBA 6, HBD 2, PSA 97.03, QED 0.84
Compound (SMILES): CCN(C)c1ccc(NC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cc1
InChIKey: GYLVAPJVMFKONR-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Inhibition of binding to human growth hormone secretagogue receptor
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 404.3, ALogP 5.67, HBA 4, HBD 1, PSA 58.37, QED 0.6
Compound (SMILES): Fc1ccc2[nH]cc([C@H]3CC[C@H](NCCOc4cccc5c4OCCO5)CC3)c2c1
InChIKey: RHNPGMRUWOQALX-SAABIXHNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity determined against Serotonin transporter determined by displacement of [3H]paroxetine from rat cortical membranes
Measurement: Ki = 1.05 nM (pChEMBL 8.979999542236328)
Descriptors: MW 410.49, ALogP 4.77, HBA 4, HBD 2, PSA 55.51, QED 0.57
Compound (SMILES): Nc1nccnc1C(=O)Nc1ccccn1
InChIKey: ZTLBZXHPXPXFNU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 3536 nM (pChEMBL 5.449999809265137)
Descriptors: MW 215.22, ALogP 0.71, HBA 5, HBD 2, PSA 93.79, QED 0.77
Compound (SMILES): O=C(N[C@@H](C(=O)O)c1ccccc1)c1cc(-c2ccc(-c3ccncc3)cc2)cs1
InChIKey: IZRGHLXXFQNRMD-JOCHJYFZSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of Matrix metalloprotease-12
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 414.49, ALogP 5.03, HBA 4, HBD 2, PSA 79.29, QED 0.46
Compound (SMILES): Cc1nc(-c2ccc(CN3CCC(n4c(=O)[nH]c5ccccc54)CC3)cc2)c(-c2ccccc2)[nH]c1=O
InChIKey: VQEYGNWUFJMZPZ-UHFFFAOYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of Akt1
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 491.6, ALogP 4.89, HBA 5, HBD 2, PSA 86.78, QED 0.37
Compound (SMILES): Nc1nc(N2CCCCC2)c(Cl)nc1C(=O)Nc1ccccn1
InChIKey: QHWIBXOXEAMLOD-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Inhibitory concentration against human recombinant metabotropic glutamate receptor 5 (mGlu5) in Ltk cells determined using fluorescence detection method
Measurement: IC50 = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 332.8, ALogP 2.35, HBA 6, HBD 2, PSA 97.03, QED 0.9
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCCCCC3)CC1
InChIKey: XVGOZDAJGBALKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against recombinant human dopamine receptor D2L in human liver microsomes
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 367.51, ALogP 4.69, HBA 3, HBD 0, PSA 19.37, QED 0.78
Compound (SMILES): NC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: ZUSSMNOENOGGGY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for recombinant human Histamine H1 receptor expressed in CHO K1 cells
Measurement: Ki = 3.63 nM (pChEMBL 8.4399995803833)
Descriptors: MW 562.66, ALogP 5.04, HBA 5, HBD 2, PSA 82.27, QED 0.15
Compound (SMILES): CCOC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LDAIZSJPULESPS-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human Histamine H1 receptor in CHO K1 cells
Measurement: Ki = 5.89 nM (pChEMBL 8.229999542236328)
Descriptors: MW 591.7, ALogP 6.12, HBA 6, HBD 1, PSA 65.48, QED 0.12
Compound (SMILES): CC(C)OC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: AITHPZKEMCVCDZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against 5-lipoxygenase in human whole blood
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 605.73, ALogP 6.51, HBA 6, HBD 1, PSA 65.48, QED 0.11
Compound (SMILES): COC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: QNNXKPSMUIHGIZ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human Histamine H1 receptor in CHO K1 cells
Measurement: Ki = 5.01 nM (pChEMBL 8.300000190734863)
Descriptors: MW 577.67, ALogP 5.73, HBA 6, HBD 1, PSA 65.48, QED 0.14
Compound (SMILES): NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1
InChIKey: JZDSLOPGYDEFOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Bos taurus
UniProt: P00921
Assay: Binding affinity to bovine carbonic anhydrase 2
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 270.19, ALogP 1.26, HBA 4, HBD 1, PSA 103.3, QED 0.64
Compound (SMILES): CN(C[C@@](C)(CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: HGEYRNZLJKMQLY-ROBZXWEHSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 541.76, ALogP 4.99, HBA 5, HBD 0, PSA 70.16, QED 0.47
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCC2COc3ccccc3O2)c1=O
InChIKey: BTAFTKGHXXQLHC-ORFBVSJDSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 580.66, ALogP 2.91, HBA 10, HBD 3, PSA 148.85, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nnc(-c3ccccc3)o2)c1=O
InChIKey: JPCVJWQLKRHLRX-HMTLIYDFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 590.66, ALogP 3.32, HBA 11, HBD 3, PSA 169.31, QED 0.19
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2nc(C)cc2C)c1=O
InChIKey: VIKAKOARTUQKPC-HMTLIYDFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 554.67, ALogP 2.58, HBA 10, HBD 3, PSA 148.21, QED 0.26
Compound (SMILES): N[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)c4cccs4)cc3)n3ncc(Cl)c3n2)CC1
InChIKey: ZPHUHTHDIXSANO-SHTZXODSSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 503.05, ALogP 4.7, HBA 9, HBD 3, PSA 114.41, QED 0.35
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CN[C@@H](C)c1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: INTJRTIYLCEHRJ-JBJJAQNESA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 525.57, ALogP 1.38, HBA 11, HBD 4, PSA 181.34, QED 0.24
Compound (SMILES): CCOCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: IYUHLZOWOKCWMK-MYJWUSKBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 522.56, ALogP -0.5, HBA 13, HBD 4, PSA 193.81, QED 0.19
Compound (SMILES): CC(C)COC(=O)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: OHBPVXVMMZZMKM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human Histamine H1 receptor in CHO K1 cells
Measurement: Ki = 7.59 nM (pChEMBL 8.119999885559082)
Descriptors: MW 619.75, ALogP 6.76, HBA 6, HBD 1, PSA 65.48, QED 0.1
Compound (SMILES): O=C(OCc1ccccc1)N(O)CCC#Cc1ccc(OCCCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LDPRUJUFFYEDJC-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity for human Histamine H1 receptor in CHO K1 cells
Measurement: Ki = 17.8 nM (pChEMBL 7.75)
Descriptors: MW 653.77, ALogP 7.3, HBA 6, HBD 1, PSA 65.48, QED 0.07
Compound (SMILES): CCN(CC)[C@H]1CC[C@H](Nc2cc(Nc3ccc(S(=O)(=O)N(C)C)cc3)n3ncc(C(C)C)c3n2)CC1
InChIKey: IXWVFGNWJLEFIG-AQYVVDRMSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 527.74, ALogP 4.91, HBA 8, HBD 2, PSA 94.87, QED 0.39
Compound (SMILES): CN(C[C@@](C)(CCN1CCC2NCCC2C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: BGPCWZSXSNZJJJ-ZZVXHFGESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 441.64, ALogP 3.34, HBA 4, HBD 1, PSA 52.65, QED 0.68
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cncn2)c1=O
InChIKey: GCDOZFZRBUNMDE-OYKVQYDMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1930 nM (pChEMBL 5.710000038146973)
Descriptors: MW 527.61, ALogP 1.36, HBA 11, HBD 3, PSA 161.1, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cccs2)c1=O
InChIKey: DONUNLOVYIQJNS-XJDOXCRVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 528.66, ALogP 3.33, HBA 9, HBD 3, PSA 130.39, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCC1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: ZXYUJUZVJDHMDR-MYJWUSKBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 504.55, ALogP -0.33, HBA 12, HBD 4, PSA 184.58, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(CC)CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MPIKODMIUDLWKY-MYJWUSKBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 506.56, ALogP -0.08, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(O[C@H]3CC[C@H](N)CC3)nc12
InChIKey: ZUBSRRZQLYNLKF-SAABIXHNSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 472.62, ALogP 3.5, HBA 8, HBD 2, PSA 114.85, QED 0.54
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCC[C@H](O)CC3)CC1
InChIKey: RXCVDBZASONCNP-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against recombinant human dopamine receptor D2L in human liver microsomes
Measurement: Ki = 21.2 nM (pChEMBL 7.670000076293945)
Descriptors: MW 383.51, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O
InChIKey: KSIBLECLZAACGQ-XJDOXCRVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 556.65, ALogP 2.39, HBA 11, HBD 3, PSA 169.31, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)C(C)C
InChIKey: NHHJXCJHJPGPEF-JYEBCORGSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration of compound against caspase-3
Measurement: IC50 = 0.771 nM (pChEMBL 9.109999656677246)
Descriptors: MW 620.66, ALogP 0.01, HBA 8, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nccs2)c1=O
InChIKey: LVXZMAMJNHAXKU-ZENAZSQFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 529.64, ALogP 2.73, HBA 10, HBD 3, PSA 143.28, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: ULELQXPHOSNTHT-KKFHFHRHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MNAXVQLJZGETJF-LBAUFKAWSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 492.54, ALogP -0.47, HBA 12, HBD 4, PSA 184.58, QED 0.23
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCN2CCCC2=O)c1=O
InChIKey: WZRDTXYFPUFFST-BGERDNNASA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 557.67, ALogP 2.08, HBA 9, HBD 3, PSA 150.7, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: NJAQASWTRGUAGC-LROBGIAVSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 574.68, ALogP 1.36, HBA 12, HBD 4, PSA 184.58, QED 0.25
Compound (SMILES): CC(C)c1cnn2c(Nc3ccc(S(=O)(=O)N(C)C)cc3)cc(NC3CCCC(N)C3)nc12
InChIKey: GOXWKSGPJSRKKD-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibitory concentration for Cyclin-dependent kinase 2 was determined in the presence of 100 um ATP (Km 50 uM)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 471.63, ALogP 3.53, HBA 8, HBD 3, PSA 117.65, QED 0.48
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CCC[C@@H](O)CC3)CC1
InChIKey: RXCVDBZASONCNP-LJQANCHMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against recombinant human dopamine receptor D2L in human liver microsomes
Measurement: Ki = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 383.51, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCc2nc(C)no2)c1=O
InChIKey: UUTWTWROPLXGDT-OYKVQYDMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 542.62, ALogP 2, HBA 11, HBD 3, PSA 169.31, QED 0.26
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: JYGKCHPWCXRSQJ-LVXARBLLSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 578.71, ALogP 2.24, HBA 8, HBD 3, PSA 155.94, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@H](C=O)CC(=O)O)n1ccnc(NCc2nonc2C)c1=O
InChIKey: BPPAKSZSGBPOEH-NUHJPDEHSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 392.37, ALogP -0.34, HBA 10, HBD 3, PSA 169.31, QED 0.45
Compound (SMILES): CCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: SVQAMGNGTJSUFV-MYJWUSKBSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 506.56, ALogP -0.08, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)c2cnccc21
InChIKey: ZLLVUAAESHIVAZ-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 cells using kynuramine as substrate after 20 mins by fluorescence spectrophotometric assay
Measurement: IC50 = 20200 nM (pChEMBL 4.699999809265137)
Descriptors: MW 209.2, ALogP 1.86, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O
InChIKey: HIBILFREOVFCHQ-OYKVQYDMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 504.61, ALogP 2.1, HBA 9, HBD 3, PSA 139.62, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cncs2)c1=O
InChIKey: MBPKVWLXSMFUMN-OYKVQYDMSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 529.64, ALogP 2.73, HBA 10, HBD 3, PSA 143.28, QED 0.29
Compound (SMILES): CCN1CCN(c2cc(-c3ccc(F)cc3)c3c(n2)CC[C@@H](O)CCC3)CC1
InChIKey: FLPVFOMJIXWGPC-IBGZPJMESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against recombinant human dopamine receptor D2L in human liver microsomes
Measurement: Ki = 11.9 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.51, ALogP 3.66, HBA 4, HBD 1, PSA 39.6, QED 0.88
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nc(C)no2)c1=O
InChIKey: NAZSWKZWCFVHEL-ZENAZSQFSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O
InChIKey: YDWMZYBWKLFQKO-RFSHTEQGSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 530.59, ALogP 0.2, HBA 12, HBD 4, PSA 184.58, QED 0.26
Compound (SMILES): CN(CC(C)(CCN1CCC2C(CCN2C(=O)OC(C)(C)C)C1)c1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: HGEYRNZLJKMQLY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration against human C-C chemokine receptor type 5 in CHO cells with [125I]-MIP-1 alpha radioligand
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 541.76, ALogP 4.99, HBA 5, HBD 0, PSA 70.16, QED 0.47