lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)N1CC(CNCCc2c[nH]c3ccc(F)cc23)Oc2ccccc21
InChIKey: QPMKLHVPIXWKHL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 21.13 nM (pChEMBL 7.670000076293945)
Descriptors: MW 367.47, ALogP 4.12, HBA 3, HBD 2, PSA 40.29, QED 0.64
Compound (SMILES): Fc1ccc2[nH]cc(CCNCC3CN(Cc4ccccc4)c4ccccc4O3)c2c1
InChIKey: JRDGPFOLEBMUQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 7.25 nM (pChEMBL 8.140000343322754)
Descriptors: MW 415.51, ALogP 4.91, HBA 3, HBD 2, PSA 40.29, QED 0.42
Compound (SMILES): Cc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc(=O)n1C.O=C(O)C(F)(F)F
InChIKey: QEBPNHKYQHLAFX-DGBZGGMNSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 2.36, HBA 4, HBD 1, PSA 68.33, QED 0.9
Compound (SMILES): Cc1c(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)cc(Br)c(=O)n1C.O=C(O)C(F)(F)F
InChIKey: DCPHSPYHDFZSSO-ALZSJUHTSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 450.35, ALogP 3.12, HBA 4, HBD 1, PSA 68.33, QED 0.78
Compound (SMILES): CC[C@@H](CNc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)Nc1cccc(-c2ccccc2)c1
InChIKey: RZCCBJCFXLKATA-CUBQBAPOSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 459.63, ALogP 6.2, HBA 4, HBD 3, PSA 62.39, QED 0.3
Compound (SMILES): CCN(CCC#N)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: WUMLUKPMTBLSQX-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of human recombinant MCD
Measurement: IC50 = 288.4 nM (pChEMBL 6.539999961853027)
Descriptors: MW 368.28, ALogP 3.37, HBA 3, HBD 1, PSA 64.33, QED 0.81
Compound (SMILES): COc1cc2c(c(Cl)c1Cl)C(=O)C(CCN(C)[C@H](C(=O)O)c1ccccc1)(c1ccc(F)cc1)C2=O
InChIKey: ZVPCRFGVNOUFBK-DCCUJTHKSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 530.38, ALogP 5.61, HBA 5, HBD 1, PSA 83.91, QED 0.38
Compound (SMILES): c1ccc(N2CC(CNCCc3c[nH]c4ccccc34)Oc3ccccc32)cc1
InChIKey: ASYOGWMUPAUVGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 30.21 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.5, ALogP 4.9, HBA 3, HBD 2, PSA 40.29, QED 0.47
Compound (SMILES): Cc1ccccc1Nc1nnc(-c2c(NCc3ccncc3)ncn2C)o1
InChIKey: WXCPEWRWHRGFIR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 361.41, ALogP 3.53, HBA 8, HBD 2, PSA 93.69, QED 0.54
Compound (SMILES): Brc1cccc(-c2cc(NCc3ccncc3)n3nccc3n2)c1
InChIKey: BUXUEPKVOZSCGP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 380.25, ALogP 4.17, HBA 5, HBD 1, PSA 55.11, QED 0.58
Compound (SMILES): Brc1cccc(-c2cc(NCc3ccncc3)n3ncnc3n2)c1
InChIKey: SIJAJBIYANDPCR-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2 using 100 uM ATP
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 381.24, ALogP 3.56, HBA 6, HBD 1, PSA 68, QED 0.59
Compound (SMILES): COc1cc2c(Nc3cnc(NC(=O)c4ccc(C)c(Br)c4)nc3)ncnc2cc1OCCCN1CCOCC1
InChIKey: QMPOGHCAFNBWOI-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 608.5, ALogP 4.6, HBA 10, HBD 2, PSA 123.62, QED 0.25
Compound (SMILES): Cc1c(C(=O)OC(C)C(C)(C)C)cn2c1C(=O)N(CCCN(C)C(=O)c1ccncc1)CC2
InChIKey: CMGKKBLOFXHBLI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23385
Assay: Inhibition of rat mGluR1a in CHO cells by CDP-DAG accumulation method
Measurement: IC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 454.57, ALogP 3.4, HBA 6, HBD 0, PSA 84.74, QED 0.6
Compound (SMILES): COc1ccccc1-c1ccc(-c2ccccc2OC)s1
InChIKey: VXQDFBRKMXPIGY-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 296.39, ALogP 5.1, HBA 3, HBD 0, PSA 18.46, QED 0.67
Compound (SMILES): Cn1cnc(NCc2ccncc2)c1-c1nnc(Nc2ccc(Cl)c(Cl)c2)o1
InChIKey: ZVOCXKULCIMARG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 416.27, ALogP 4.53, HBA 8, HBD 2, PSA 93.69, QED 0.48
Compound (SMILES): COc1ccc(Nc2nnc(-c3c(NCc4ccncc4)ncn3C)o2)cc1OC
InChIKey: QJNOSASLYRSGGR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of VEGFR2 by enzymatic assay
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 407.43, ALogP 3.24, HBA 10, HBD 2, PSA 112.15, QED 0.45
Compound (SMILES): Clc1cncc(Cl)c1N/N=C/c1ccccc1-c1c(Cl)cccc1Cl
InChIKey: SHMJWPYNUXOKLF-KTZMUZOWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 411.12, ALogP 6.81, HBA 3, HBD 1, PSA 37.28, QED 0.38
Compound (SMILES): CCc1ccc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cc1
InChIKey: DBUXDQRKRMIKFT-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 543.63, ALogP 4.09, HBA 10, HBD 2, PSA 123.62, QED 0.27
Compound (SMILES): COc1cc2c(c(Cl)c1Cl)C(=O)C(CCN(C)[C@@H](C)C(=O)O)(c1ccccc1)C2=O
InChIKey: LVLIPXUTHJTYCL-BJDAYTSDSA-N
Target: Sodium- and chloride-dependent glycine transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P48067
Assay: Inhibition of uptake of [14C]glycine into human JAR cells expressing human GlyT1
Measurement: IC50 = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 450.32, ALogP 4.11, HBA 5, HBD 1, PSA 83.91, QED 0.64
Compound (SMILES): O=[N+]([O-])c1ccc(-c2ccc(-c3ccc([N+](=O)[O-])cc3)s2)cc1
InChIKey: FBNOZEYGTWFASC-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 326.33, ALogP 4.9, HBA 5, HBD 0, PSA 86.28, QED 0.5
Compound (SMILES): COc1ccc(NCCNC(=O)C(CC(C)C)Oc2ccccc2-c2ccccc2)cc1
InChIKey: BQUFZKSFNJHBFQ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 432.56, ALogP 5.38, HBA 4, HBD 2, PSA 59.59, QED 0.4
Compound (SMILES): COc1ccc(NCCNC(=O)C(CC(C)C)Oc2cccc(-c3ccccc3)c2)cc1
InChIKey: KHMYUVAMTZRUJI-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.56, ALogP 5.38, HBA 4, HBD 2, PSA 59.59, QED 0.4
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccccc1-c1ccccc1
InChIKey: MUZDMKDXKSNMIN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 437.38, ALogP 6.66, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): Cc1ccccc1-c1ccccc1C(=O)N(C)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: YQQCWFCVOVWFCG-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 451.41, ALogP 6.97, HBA 1, HBD 0, PSA 20.31, QED 0.39
Compound (SMILES): CC(C)=CCCC1=C[C@H](c2c(O)cc3c(c2O)C(=O)C[C@@H](c2cc(O)ccc2O)O3)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: ZXTQHAMOONDJDJ-YTAXAHCSSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 694.73, ALogP 7.48, HBA 11, HBD 8, PSA 205.21, QED 0.05
Compound (SMILES): CC1=C[C@@H](c2c(O)cc(-c3cc4ccc(O)cc4o3)cc2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: WTGKDESIYCVAOP-UNTHUGQZSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 580.59, ALogP 6.76, HBA 9, HBD 7, PSA 171.82, QED 0.09
Compound (SMILES): CCCN1CC(CNCCc2c[nH]c3ccccc23)Oc2ccccc21
InChIKey: DILXVXUGQQJSKB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 22.73 nM (pChEMBL 7.639999866485596)
Descriptors: MW 349.48, ALogP 3.98, HBA 3, HBD 2, PSA 40.29, QED 0.63
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(O)nc2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: QTFVEORRNZRVKO-IMAQHAHESA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.4, ALogP 2.46, HBA 4, HBD 2, PSA 79.45, QED 0.89
Compound (SMILES): C[C@@H](c1ccc(-c2ccc(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: FAHTZPBUZKWXPT-CUEJGGQRSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 357.43, ALogP 2.05, HBA 4, HBD 1, PSA 68.33, QED 0.91
Compound (SMILES): COc1ccc(NCCNC(=O)C(CC(C)C)Oc2ccc(-c3ccccc3)cc2)cc1
InChIKey: UCHLXKCEXAVWQX-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 432.56, ALogP 5.38, HBA 4, HBD 2, PSA 59.59, QED 0.4
Compound (SMILES): COc1ccc(NCCNC(=O)C2(Nc3ccccc3-c3ccccc3)CCCCC2)cc1
InChIKey: KQJRXBIUCPRIAE-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 443.59, ALogP 5.71, HBA 4, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): CC1(C)C=C(CSCCc2ccccc2)c2cc(-c3cccc(O)c3Cl)ccc2N1
InChIKey: YQBRTDYULQKXOO-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 436.02, ALogP 7.28, HBA 3, HBD 2, PSA 32.26, QED 0.4
Compound (SMILES): CC(C)N1CC(CNCCCc2c[nH]c3ccccc23)Oc2ccccc21
InChIKey: VKCUQIFDZDDWJX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 23.78 nM (pChEMBL 7.619999885559082)
Descriptors: MW 363.5, ALogP 4.37, HBA 3, HBD 2, PSA 40.29, QED 0.61
Compound (SMILES): c1ccc(N2CC(CNCCCc3c[nH]c4ccccc34)Oc3ccccc32)cc1
InChIKey: JLADDBQTFBJPPQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5HT1A receptor expressed in CHO cells
Measurement: Ki = 75.77 nM (pChEMBL 7.119999885559082)
Descriptors: MW 397.52, ALogP 5.29, HBA 3, HBD 2, PSA 40.29, QED 0.42
Compound (SMILES): C[C@@H](c1ccc(-c2cc(F)c(=O)n(C)c2)cc1)[C@H](N)C(=O)N1CC[C@H](F)C1.O=C(O)C(F)(F)F
InChIKey: SYQJIBHZHCNYOM-IMAQHAHESA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 375.42, ALogP 2.19, HBA 4, HBD 1, PSA 68.33, QED 0.89
Compound (SMILES): COc1ccc(NCCNC(=O)C2(Nc3cccc(-c4ccccc4)c3)CCCCC2)cc1
InChIKey: GORKZOAAUSGEMB-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 443.59, ALogP 5.71, HBA 4, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): C=CCSCC1=CC(C)(C)Nc2ccc(-c3cc(OC)ccc3OC)cc21
InChIKey: KFCDOPDJQYNZBD-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity to human GR
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 381.54, ALogP 5.88, HBA 4, HBD 1, PSA 30.49, QED 0.48
Compound (SMILES): COc1cccc2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc12
InChIKey: DZTVXGVKQXHLGM-ZYUVNURJSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 391.51, ALogP 5.26, HBA 4, HBD 0, PSA 48.42, QED 0.67
Compound (SMILES): COc1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)CN2
InChIKey: BPBCGWPBILSOFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 6.94 nM (pChEMBL 8.15999984741211)
Descriptors: MW 393.46, ALogP 4.28, HBA 4, HBD 2, PSA 49.52, QED 0.69
Compound (SMILES): COc1cccc2c1OC(CN1CC=C(c3c[nH]c4ccc(F)cc34)CC1)CN2C
InChIKey: MEZAIHGIIAYINU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Displacement of [3H]paroxetine from rat cortical 5-HT reuptake
Measurement: Ki = 12.58 nM (pChEMBL 7.900000095367432)
Descriptors: MW 407.49, ALogP 4.3, HBA 4, HBD 1, PSA 40.73, QED 0.7
Compound (SMILES): Cn1cnc2ccc(-c3c(-c4ccccn4)nn4c3CCC4)cc21
InChIKey: IOMYOMXAQCULTN-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 315.38, ALogP 3.45, HBA 5, HBD 0, PSA 48.53, QED 0.57
Compound (SMILES): Cc1cccc(-c2nn3c(c2-c2ccc4ncn(CCCO)c4c2)CCC3)n1
InChIKey: QLCHJBPDLYRMBA-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of recombinant human TGFbeta R1 expressed in Sf9 cells
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 373.46, ALogP 3.6, HBA 6, HBD 1, PSA 68.76, QED 0.58
Compound (SMILES): Cc1cccc2ccc(/C=C/[C@H]3[C@@H]4CCCC[C@H]4C[C@H]4C(=O)O[C@H](C)[C@@H]34)nc12
InChIKey: IQCYKBOMLMIUSK-JLPWVNHPSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Displacement of [3H]haTRAP from PAR1 in human platelet membrane
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 375.51, ALogP 5.56, HBA 3, HBD 0, PSA 39.19, QED 0.65
Compound (SMILES): C[N+](C)(C)CC#CCOC(=O)Nc1ccc(Cl)cc1.[Cl-]
InChIKey: VKZKHKWSKAJSKS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 1949.84 nM (pChEMBL 5.710000038146973)
Descriptors: MW 281.76, ALogP 2.6, HBA 2, HBD 1, PSA 38.33, QED 0.68
Compound (SMILES): O=C1NC(=O)c2ccccc2C1=O
InChIKey: YIOFGHHAURBGSJ-UHFFFAOYSA-N
Target: Calpain 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P07384
Assay: Inhibition of calpain1
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 175.14, ALogP 0.14, HBA 3, HBD 1, PSA 63.24, QED 0.45
Compound (SMILES): CN1C(=O)C(=O)c2ccccc2C1=O
InChIKey: LSVJISCDJHIYOW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 189.17, ALogP 0.48, HBA 3, HBD 0, PSA 54.45, QED 0.44
Compound (SMILES): CC(C)CN(CC(C)C)C(=O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: QFZFGUSKKOKRRM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 0.07 nM (pChEMBL 10.149999618530273)
Descriptors: MW 399.38, ALogP 4.75, HBA 2, HBD 1, PSA 40.54, QED 0.7
Compound (SMILES): C=CCN1C(=O)C(=O)c2ccccc2C1=O
InChIKey: RFPACNBGGYBCGT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 215.21, ALogP 1.04, HBA 3, HBD 0, PSA 54.45, QED 0.42
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C#N)cc21
InChIKey: CROGUKBPHFMYKB-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 331.25, ALogP 5.05, HBA 2, HBD 1, PSA 35.82, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc([N+](=O)[O-])cc21
InChIKey: YBLHYQJAYABBGT-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 351.23, ALogP 5.09, HBA 3, HBD 1, PSA 55.17, QED 0.62
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)Nc2ncc(Nc3ncnc4cc(OCCCN5CCOCC5)c(OC)cc34)cn2)cc1
InChIKey: WDUVZCKAMIREJE-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibitory activity against Aurora A
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 678.82, ALogP 4.34, HBA 12, HBD 2, PSA 161, QED 0.16
Compound (SMILES): CC(C)=CC[C@]12Oc3cc(O)c([C@H]4C=C(C)C[C@H](c5ccc(O)cc5O)[C@H]4C(=O)c4ccc(O)cc4O)c(O)c3C(=O)[C@@]1(O)Oc1cc(O)ccc12
InChIKey: XETHJOZXBVWLLM-HUKCQOFTSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: Inhibition of hypoxia-induced HIF1alpha protein accumulation in human Hep3B cells treated for 30 mins measured after 12 hrs by Western blot analysis
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 708.72, ALogP 6.25, HBA 12, HBD 8, PSA 214.44, QED 0.08
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(C#Cc2ccccc2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: WJXKNNIKYXDKJD-PAMYEKIESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 702.85, ALogP 4.44, HBA 7, HBD 5, PSA 140.23, QED 0.12
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1ccc(-c2cc3ccccc3s2)cc1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: VIUJZKZUUIUVRK-NIRLNJMDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 734.92, ALogP 5.92, HBA 8, HBD 5, PSA 140.23, QED 0.1
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1cccc(-c2ccncc2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: NPPYZAWFDDQMIC-NGXTUNLOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 679.82, ALogP 4.1, HBA 8, HBD 5, PSA 153.12, QED 0.14
Compound (SMILES): COC(=O)N[C@H](C(=O)NN(Cc1cccc(/C=C/c2ccccc2)c1)C[C@@](O)(Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(C)(C)C
InChIKey: VWOCPPGYAQUXJD-IHZZMVOZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 704.87, ALogP 5.21, HBA 7, HBD 5, PSA 140.23, QED 0.1
Compound (SMILES): Clc1ccccc1-c1ccccc1/C=N/Nc1c(Cl)cncc1Cl
InChIKey: CUSDZJCNCOPIDF-NUGSKGIGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 376.67, ALogP 6.15, HBA 3, HBD 1, PSA 37.28, QED 0.44
Compound (SMILES): Clc1cncc(Cl)c1N/N=C/c1ccccc1-c1ccccc1Br
InChIKey: NVEJXLQKXBAKSF-NUGSKGIGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 421.12, ALogP 6.26, HBA 3, HBD 1, PSA 37.28, QED 0.4
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(N)=O)cc21
InChIKey: GIENPXSUZALJHK-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 349.26, ALogP 4.28, HBA 2, HBD 2, PSA 55.12, QED 0.87
Compound (SMILES): CNC(=O)c1ccc2c(c1)[C@@H](NC)CC[C@H]2c1ccc(Cl)c(Cl)c1
InChIKey: JJMNVQSTRSYLOB-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 363.29, ALogP 4.54, HBA 2, HBD 2, PSA 41.13, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C(=O)N(CCc1ccc(S(=O)(=O)NC(=O)NC3CCCCC3)cc1)C(=O)C2(C)C
InChIKey: LLJFMFZYVVLQKT-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 = 1412.5 nM (pChEMBL 5.849999904632568)
Descriptors: MW 527.64, ALogP 3.52, HBA 6, HBD 2, PSA 121.88, QED 0.53
Compound (SMILES): CC1=C[C@H](c2c(O)ccc([C@@H]3CC(=O)c4c(O)cc(O)cc4O3)c2O)[C@@H](C(=O)c2ccc(O)cc2O)[C@H](c2ccc(O)cc2O)C1
InChIKey: ZEZOBFSLMMTYFF-HQSFFLIMSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of PTP1B
Measurement: IC50 = 16900 nM (pChEMBL 4.769999980926514)
Descriptors: MW 626.61, ALogP 5.75, HBA 11, HBD 8, PSA 205.21, QED 0.1
Compound (SMILES): CN(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)c1ccccc1-c1ccccc1Cl
InChIKey: VBIHHPIKJFMKCV-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 471.83, ALogP 7.32, HBA 1, HBD 0, PSA 20.31, QED 0.37
Compound (SMILES): Fc1ccc(Nc2cc(-c3ccnc(Nc4ccc(F)cc4)c3)ccn2)cc1
InChIKey: PVQXGVSFLRLNTD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: P53779
Assay: Inhibition of JNK3
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 374.39, ALogP 5.91, HBA 4, HBD 2, PSA 49.84, QED 0.46
Compound (SMILES): NCc1ccc(-c2cc3c(cc2F)c(=O)c2c(=O)[nH]sc2n3C2CC2)cc1
InChIKey: JRMYGOQEFDLQJN-UHFFFAOYSA-N
Target: DNA gyrase (PROTEIN COMPLEX), Escherichia coli
UniProt: P0AES4
Assay: Inhibitory activity against wild type Escherichia coli gyrase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 381.43, ALogP 3.5, HBA 5, HBD 2, PSA 80.88, QED 0.57
Compound (SMILES): Oc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: KZMOBYGIRBRCFV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Agonist activity at estrogen receptor beta (unknown origin) expressed in human HepG2 cells coexpressing estrogen response element after 24 hrs by luciferase reporter gene assay
Measurement: EC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 268.34, ALogP 4.49, HBA 3, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): COc1ccc(-c2ccc(-c3ccc(O)cc3)s2)cc1
InChIKey: WNCPZRMABGADNX-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 282.36, ALogP 4.8, HBA 3, HBD 1, PSA 29.46, QED 0.75
Compound (SMILES): Nc1ccc(-c2ccc(-c3ccc(N)cc3)s2)cc1
InChIKey: QUVIYFJRWXKEKM-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]IMPY from beta amyloid plaque in brain homogenates
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 266.37, ALogP 4.25, HBA 3, HBD 2, PSA 52.04, QED 0.68
Compound (SMILES): OC(CCc1ccccc1)[C@@H]1CCC[C@H]1COCc1ccc(OC(F)(F)F)cc1
InChIKey: SCSQRCISSSAVPX-BMHUVXDISA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 408.46, ALogP 5.51, HBA 3, HBD 1, PSA 38.69, QED 0.59
Compound (SMILES): CN1CCc2ccccc2Cc2c(O)cccc2CC1
InChIKey: YAOWMUKUYWGVDH-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 267.37, ALogP 3.01, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)(O)c1ccn2c(-c3ccc(F)c(-c4ccccc4C#N)c3)cnc2c1
InChIKey: SOLFHEZOCDBPSQ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro 15-1788 from human GABA-Aalpha1 receptor plus beta-3-gamma-2 expressed in mouse L(tk-) cells
Measurement: Ki = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 371.42, ALogP 4.91, HBA 4, HBD 1, PSA 61.32, QED 0.56
Compound (SMILES): CCn1cc(-c2ccc([C@H](C)[C@H](N)C(=O)N3CC[C@H](F)C3)cc2)ccc1=O.O=C(O)C(F)(F)F
InChIKey: FQNIHOKYKCWSFC-HRFCLUMMSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.46, ALogP 2.54, HBA 4, HBD 1, PSA 68.33, QED 0.88
Compound (SMILES): Cc1cccc(Cl)c1CNC(=O)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: OJIOGXGREHMVEE-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 434.86, ALogP 3.6, HBA 7, HBD 5, PSA 144.67, QED 0.41
Compound (SMILES): OC(CCc1ccccc1)[C@@H]1CCC[C@H]1OCCc1ccc(OC(F)(F)F)cc1
InChIKey: AATPBSGADBLKLD-JAFNVKOHSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 408.46, ALogP 5.31, HBA 3, HBD 1, PSA 38.69, QED 0.61
Compound (SMILES): O=S(=O)(NC[C@@H]1CCC[C@H]1C(O)CCc1ccccc1)c1ccc(OC(F)(F)F)cc1
InChIKey: GGNWFVGMQOIJNH-DVUUQMMQSA-N
Target: Sodium channel protein type 9 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q15858
Assay: Inhibition of peripheral nerve sodium channel NaV1.7
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.51, ALogP 4.27, HBA 4, HBD 2, PSA 75.63, QED 0.59
Compound (SMILES): Cc1c(O)ccc2c1oc(=O)c1cccc(C)c12
InChIKey: PSZUCXJKMVSZSN-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 240.26, ALogP 3.27, HBA 3, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): C=Cc1cccc2c(=O)oc3c(C)c(O)ccc3c12
InChIKey: SJQIGIXIMHFJSV-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 3.6, HBA 3, HBD 1, PSA 50.44, QED 0.53
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1c(Cl)cccc1Cl
InChIKey: SBPHTZDKEFBAPI-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 456.26, ALogP 4.37, HBA 8, HBD 4, PSA 141.87, QED 0.44
Compound (SMILES): C=CCn1c(-c2sccc2[N+](=O)[O-])nc(C(=O)O)c(O)c1=O
InChIKey: KMRMIWMMZHINFN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 69300 nM (pChEMBL 4.159999847412109)
Descriptors: MW 323.29, ALogP 1.47, HBA 8, HBD 2, PSA 135.56, QED 0.48
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CC(C)C)CN2CCc3cc(F)ccc32)c1
InChIKey: GSQKCXDZNXYUKT-YTMVLYRLSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 537.72, ALogP 5.89, HBA 4, HBD 2, PSA 70.67, QED 0.35
Compound (SMILES): CCCCN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TZTITTQFQXZCLV-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 447.42, ALogP 5.76, HBA 2, HBD 1, PSA 40.54, QED 0.52
Compound (SMILES): CCCCNc1nc(N)c2nc(O)n(Cc3ccc(C)cc3)c2n1
InChIKey: DQLNLTRFSYIQLX-UHFFFAOYSA-N
Target: Toll-like receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NYK1
Assay: Agonist activity at human TLR7 expressed in HEK293 cells by NFkappaB SEAP reporter gene assay
Measurement: EC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 326.4, ALogP 2.68, HBA 7, HBD 3, PSA 101.88, QED 0.6
Compound (SMILES): O=C(O)c1nc(-c2sccc2[N+](=O)[O-])n(Cc2ccccc2)c(=O)c1O
InChIKey: JKAIXMFBXMLCIJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 373.35, ALogP 2.33, HBA 8, HBD 2, PSA 135.56, QED 0.52
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@H](CN2CCc3cc(F)ccc32)c2ccccc2)c1
InChIKey: CJWOAEZXWVCWLU-IOWSJCHKSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 557.71, ALogP 6.21, HBA 4, HBD 2, PSA 70.67, QED 0.29
Compound (SMILES): COC(=O)CN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: TVKZJQAFQPCLDB-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 463.37, ALogP 4.14, HBA 4, HBD 1, PSA 66.84, QED 0.5
Compound (SMILES): O=C(O)CN(C(=O)CCc1ccccc1)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: RXCYESDNNJKLOO-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 449.35, ALogP 4.05, HBA 3, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): Cn1c(-c2sccc2NC(=O)Nc2ccccc2Cl)nc(C(=O)O)c(O)c1=O
InChIKey: FHICVOGYCHEPEN-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 420.83, ALogP 3.21, HBA 7, HBD 4, PSA 133.55, QED 0.51
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)C(=O)c2ccccc21
InChIKey: MCRWFXGWJMDFON-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 331 nM (pChEMBL 6.480000019073486)
Descriptors: MW 265.27, ALogP 2.05, HBA 3, HBD 0, PSA 54.45, QED 0.62
Compound (SMILES): O=C1C(=O)N(CCc2ccccc2)C(=O)c2ccccc21
InChIKey: QORWHUYLLGKESS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 544 nM (pChEMBL 6.260000228881836)
Descriptors: MW 279.3, ALogP 2.09, HBA 3, HBD 0, PSA 54.45, QED 0.64
Compound (SMILES): COc1ccc(NCCNC(=O)C(CC(C)C)Oc2cccc(Oc3ccccc3)c2)cc1
InChIKey: PIBKOBASSDXJAZ-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 448.56, ALogP 5.51, HBA 5, HBD 2, PSA 68.82, QED 0.36
Compound (SMILES): COc1ccc(NCCNC(=O)C(CC(C)C)Oc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: YXIDMSYSWZDFOL-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 448.56, ALogP 5.51, HBA 5, HBD 2, PSA 68.82, QED 0.36
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc(S(N)(=O)=O)ccc21
InChIKey: LXNRWPBVYRKZDQ-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 385.32, ALogP 3.83, HBA 3, HBD 2, PSA 72.19, QED 0.84
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2cc([S+](C)[O-])ccc21
InChIKey: RBZDTFXHCQBMRR-OAUVRVJYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 368.33, ALogP 4.92, HBA 2, HBD 1, PSA 35.09, QED 0.78
Compound (SMILES): O=C(NCc1ccccc1)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: MZHWDRCBVCOGDC-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 386.39, ALogP 2.64, HBA 7, HBD 5, PSA 144.67, QED 0.45
Compound (SMILES): O=C(Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1)OCc1ccccc1
InChIKey: WGAKIVBHHUJLPJ-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 387.37, ALogP 3.06, HBA 8, HBD 4, PSA 141.87, QED 0.52
Compound (SMILES): COc1ccc(CN2C(=O)C(=O)c3ccccc3C2=O)cc1
InChIKey: UJBONJNKVPTSPR-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase3
Measurement: IC50 = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 295.29, ALogP 2.06, HBA 4, HBD 0, PSA 63.68, QED 0.64
Compound (SMILES): NC(=O)CC[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C(c2ccccc2)c2ccccc2)NC(=O)CC2(CCCCC2)SSC[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WHZGZPMHFFGIRI-GNQGNYQOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Uterotonic activity against OT receptor in Wistar rat in absence of magnesium
Measurement: Kd = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 1213.46
Compound (SMILES): COc1cccc(C(=O)N[C@@H](CCC2CCCCC2)C(=O)N[C@@H](CCCN)CN2CCc3cc(F)ccc32)c1
InChIKey: RRABPPFYUOEJGV-XCZPVHLTSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 538.71, ALogP 4.58, HBA 5, HBD 3, PSA 96.69, QED 0.35
Compound (SMILES): COc1ccc(NCCNC(=O)C2(Nc3ccc(-c4ccccc4)cc3)CCCCC2)cc1
InChIKey: WFRCEQPXUKFSEM-UHFFFAOYSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 443.59, ALogP 5.71, HBA 4, HBD 3, PSA 62.39, QED 0.37
Compound (SMILES): CC(C)C(=O)N(CC(=O)O)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: GYANMDJLAZMXIM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 387.28, ALogP 3.07, HBA 3, HBD 2, PSA 77.84, QED 0.76
Compound (SMILES): COC(=O)CCCCN(C(=O)C(C)C)c1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1
InChIKey: KOMQBSDRYCOQSM-UHFFFAOYSA-N
Target: Malonyl-CoA decarboxylase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: O95822
Assay: Inhibition of MCD
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 443.38, ALogP 4.33, HBA 4, HBD 1, PSA 66.84, QED 0.37
Compound (SMILES): COc1cccc2c1Cc1ccccc1CCN(C)CC2
InChIKey: REBWRBLHMGDWNT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 281.4, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(C(=O)N(C)C)cc21
InChIKey: TZMGQAAZTGUQJN-LIRRHRJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 377.32, ALogP 4.88, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CC(N)=O)cc21
InChIKey: AKYOXKZSLULYCY-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 363.29, ALogP 4.21, HBA 2, HBD 2, PSA 55.12, QED 0.86
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)Nc2cccc(-c3ccccc3)c2)cc1
InChIKey: KTWIGTZIFATKJE-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 431.58, ALogP 5.42, HBA 4, HBD 3, PSA 62.39, QED 0.35
Compound (SMILES): Cc1ccccc1-c1cccnc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: TXCOOUMGWHPYDI-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 480.45, ALogP 7.04, HBA 2, HBD 0, PSA 33.2, QED 0.38
Compound (SMILES): COc1cc(=O)n(C)cc1-c1ccc([C@H](C)[C@H](N)C(=O)N2CC[C@H](F)C2)cc1.O=C(O)C(F)(F)F
InChIKey: OLQULZFDRIYZBT-GUGYBLOGSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 387.46, ALogP 2.06, HBA 5, HBD 1, PSA 77.56, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(NS(C)(=O)=O)cc21
InChIKey: WBQILMOPSULAPL-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 399.34, ALogP 4.55, HBA 3, HBD 2, PSA 58.2, QED 0.79
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CNS(C)(=O)=O)cc21
InChIKey: CTGMREDPJFWWBJ-LIRRHRJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 413.37, ALogP 4.23, HBA 3, HBD 2, PSA 58.2, QED 0.77
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)Nc2cccc(C3CCCCC3)c2)cc1
InChIKey: DNIJABGHLWRACN-SANMLTNESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory activity against recombinant human Cathepsin K
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 437.63, ALogP 5.8, HBA 4, HBD 3, PSA 62.39, QED 0.39
Compound (SMILES): Cc1cc(O)c(C)c2c1-c1ccc(O)c(C)c1OC2C
InChIKey: NXVCUJCNTBPNSZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 237 nM (pChEMBL 6.619999885559082)
Descriptors: MW 270.33, ALogP 4.14, HBA 3, HBD 2, PSA 49.69, QED 0.76
Compound (SMILES): N[C@H](c1ccccc1)[C@H](N)c1ccccc1
InChIKey: PONXTPCRRASWKW-ZIAGYGMSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 212.3, ALogP 2.39, HBA 2, HBD 2, PSA 52.04, QED 0.82
Compound (SMILES): N[C@H](c1ccccc1)[C@@H](N)c1ccccc1
InChIKey: PONXTPCRRASWKW-OKILXGFUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 212.3, ALogP 2.39, HBA 2, HBD 2, PSA 52.04, QED 0.82
Compound (SMILES): O=C(O)c1nc(-c2sccc2NS(=O)(=O)c2ccc3ccccc3c2)nc(O)c1O
InChIKey: DSGPMSDUSJPPQB-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 1420 nM (pChEMBL 5.849999904632568)
Descriptors: MW 443.46, ALogP 3.27, HBA 8, HBD 4, PSA 149.71, QED 0.37
Compound (SMILES): O=C(Cc1ccccc1)Nc1ccsc1-c1nc(O)c(O)c(C(=O)O)n1
InChIKey: XEPTXPIQZBLKGK-UHFFFAOYSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibitory activity against HCV 1b BK NS5B deltaC55 RNA polymerase
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 371.37, ALogP 2.5, HBA 7, HBD 4, PSA 132.64, QED 0.54
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(-n3cncn3)cc21
InChIKey: ZSNSOTIXFBSXLU-LIRRHRJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 373.29, ALogP 4.76, HBA 4, HBD 1, PSA 42.74, QED 0.72
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(O)cc21
InChIKey: PXASTWDWEDJFAW-SJCJKPOMSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 322.24, ALogP 4.89, HBA 2, HBD 2, PSA 32.26, QED 0.83
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(CO)cc21
InChIKey: WPEZYNICVOURFR-UGSOOPFHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 336.26, ALogP 4.67, HBA 2, HBD 2, PSA 32.26, QED 0.85
Compound (SMILES): CCC1Oc2c(ccc(O)c2C)-c2c(C)cc(O)c(C)c21
InChIKey: VIDLZOFQQMUWMT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 284.36, ALogP 4.53, HBA 3, HBD 2, PSA 49.69, QED 0.81
Compound (SMILES): Cc1cc(O)cc2c1-c1ccc(O)c(C)c1OC2CC(C)C
InChIKey: XRCMQBQDKLVHIO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 627 nM (pChEMBL 6.199999809265137)
Descriptors: MW 298.38, ALogP 4.86, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): Cc1c(O)ccc2c1OC(C)(C)c1c-2ccc(O)c1C
InChIKey: XQLSNCGISMACFD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 468 nM (pChEMBL 6.329999923706055)
Descriptors: MW 270.33, ALogP 4.01, HBA 3, HBD 2, PSA 49.69, QED 0.76
Compound (SMILES): Cc1ccccc1-c1cc(N2CCOCC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZGNPLCMMVKCTHM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 565.56, ALogP 6.87, HBA 4, HBD 0, PSA 45.67, QED 0.32
Compound (SMILES): CN1CCc2cc(O)ccc2Cc2ccc(O)cc2CC1
InChIKey: SBKJMNCSBLEGCS-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 283.37, ALogP 2.72, HBA 3, HBD 2, PSA 43.7, QED 0.78
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCc1cc(OC)ccc1C2
InChIKey: WZWHLVAXFSORKE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from D1 dopamine receptor
Measurement: Ki = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 311.43, ALogP 3.33, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN[C@H]1CC[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(S(=O)(=O)NCCO)cc21
InChIKey: FHRNDZQBSORXCR-LIRRHRJNSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of serotonin re-uptake at human serotonin transporter expressed in HEK293 cells
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 429.37, ALogP 3.45, HBA 4, HBD 3, PSA 78.43, QED 0.66
Compound (SMILES): CCCCC(=O)Nc1ncc(Nc2ncnc3cc(OCCCN4CCOCC4)c(OC)cc23)cn1
InChIKey: NLEPHRGVMDOANV-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of Aurora A
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.58, ALogP 3.4, HBA 10, HBD 2, PSA 123.62, QED 0.36
Compound (SMILES): C=CCC1(C)Oc2c(ccc(O)c2C)-c2c(C)cc(O)c(C)c21
InChIKey: PKGBEWOYERPSOO-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity to ERalpha
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 310.39, ALogP 4.87, HBA 3, HBD 2, PSA 49.69, QED 0.78
Compound (SMILES): Cc1ccccc1-c1cc(N2CCC(O)CC2)ncc1N(C)C(=O)C(C)(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: AYAQLUKQULPJEX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]-labeled substance P from cloned human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 579.58, ALogP 7, HBA 4, HBD 1, PSA 56.67, QED 0.33