lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCOC[C@@H](COP(O)(O)=S)OCCCCCCCC
InChIKey: PLCCQSPJUXGEHV-IBGZPJMESA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 412.57, ALogP 5.33, HBA 4, HBD 2, PSA 68.15, QED 0.21
Compound (SMILES): CCCCCCCCOC[C@@H](COP(=O)(O)O)OCCCCCCCC
InChIKey: GDLXQEKNJMCXRS-IBGZPJMESA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 396.51, ALogP 5.22, HBA 4, HBD 2, PSA 85.22, QED 0.22
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(O)(O)=S)OC(=O)CCCCCCC
InChIKey: CUXSKJSPPDINEH-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 440.54, ALogP 4.39, HBA 6, HBD 2, PSA 102.29, QED 0.18
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ccncc3c21
InChIKey: WLQHTTMOCDZDRH-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2ccccc2c1
InChIKey: HECOADMZVNOEPY-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 365.48, ALogP 5.52, HBA 3, HBD 1, PSA 29.85, QED 0.44
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cnccc3c21
InChIKey: DBBQAOGBHMWNBA-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 1041 nM (pChEMBL 5.980000019073486)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccc2c(c1)OCO2
InChIKey: CARSKLMPPXNAOS-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 398 nM (pChEMBL 6.400000095367432)
Descriptors: MW 359.43, ALogP 4.1, HBA 5, HBD 1, PSA 48.31, QED 0.58
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: RRDYXHHANIMNOJ-BHZMNEKRSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 302.46, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: JZJPIXSLZQLFLX-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 354.8 nM (pChEMBL 6.449999809265137)
Descriptors: MW 357.45, ALogP 4.68, HBA 2, HBD 1, PSA 38.33, QED 0.7
Compound (SMILES): CCCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: LITCAKDCGXFMNT-XKCSPQBFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of loperamide-stimulated [35S]GTP-gamma-S binding to membranes containing mu opioid receptor
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 345.57, ALogP 6.13, HBA 2, HBD 1, PSA 23.47, QED 0.54
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2ccn(CC(=O)O)c2c1
InChIKey: CHUOXAKJPAYADI-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cccc21
InChIKey: PPVXGVGCRLCSQA-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): Cc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: XWFUGWXBKUSWFS-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 1681 nM (pChEMBL 5.769999980926514)
Descriptors: MW 329.45, ALogP 4.68, HBA 3, HBD 1, PSA 29.85, QED 0.58
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cc21
InChIKey: ARANAEFVKLANAH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]L-783483 from human PPAR delta by SPA assay
Measurement: IC50 = 3153 nM (pChEMBL 5.5)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O
InChIKey: USVDKVGSRMENDJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1ccc2c(ccn2CC(=O)O)c1
InChIKey: XNMKUDNOJPRNBG-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21
InChIKey: KAFMYLUZZVTZNM-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Effect on PPAR alpha transactivation activity in Huh7 cells
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): COc1cc(C2=C(c3c[nH]c4ccccc34)C(=O)NC2=O)cc(OC)c1OC
InChIKey: CZGMEOAMQWAJOY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of human recombinant B-Raf-V600E mutant
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 378.38, ALogP 2.76, HBA 5, HBD 2, PSA 89.65, QED 0.67
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1Cl
InChIKey: DRERWZQTMBLMNH-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 674 nM (pChEMBL 6.170000076293945)
Descriptors: MW 349.87, ALogP 5.02, HBA 3, HBD 1, PSA 29.85, QED 0.55
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCc1ccccc1
InChIKey: OCWOUQYVSKKXRS-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 842 nM (pChEMBL 6.079999923706055)
Descriptors: MW 315.42, ALogP 4.37, HBA 3, HBD 1, PSA 29.85, QED 0.59
Compound (SMILES): CCCCCCCC(=O)OC[C@@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: XYSBQYUENLDGMI-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 424.47, ALogP 4.27, HBA 6, HBD 2, PSA 119.36, QED 0.19
Compound (SMILES): CCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC
InChIKey: XYSBQYUENLDGMI-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 424.47, ALogP 4.27, HBA 6, HBD 2, PSA 119.36, QED 0.19
Compound (SMILES): CCCCCCCCNC(=O)[C@@H](COP(O)(O)=S)NC(=O)CCCCCCC
InChIKey: VNBIUEOBRLCNQI-QGZVFWFLSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: Ki = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 438.57, ALogP 3.53, HBA 4, HBD 4, PSA 107.89, QED 0.19
Compound (SMILES): CN(C)CCOc1ccc(/C(=C(/CCCO)c2ccccc2)c2ccc(O)cc2)cc1
InChIKey: ZVSFNBNLNLXEFQ-RQZHXJHFSA-N
Target: Steroid hormone receptor ERR2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95718
Assay: Inverse agonist activity at GAL4-DNA binding domain-fused human ERRbeta ligand binding domain expressed in African green monkey CV1 cells assessed as decrease in receptor transcriptional activity after 45 hrs by luciferase reporter gene assay
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/F)C1CC[C@@H]2O
InChIKey: QNHUAOAFGVCXEA-ALBGZISYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 320.45, ALogP 4.13, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): Cc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: LKPHCDSDJRIFEE-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 336.42, ALogP 4.56, HBA 3, HBD 2, PSA 58.2, QED 0.73
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Cl)C1CC[C@@H]2O
InChIKey: PHKKCWVLOCDAJQ-ZIQYJYPFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 336.9, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): C#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIKey: RHNCTEJANSMRNV-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 367.21, ALogP 3.71, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ncccc3c21
InChIKey: SDEXYLCQNBTWLI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [125I]DOI from human 5HT2A
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\F)C1CC[C@@H]2O
InChIKey: QNHUAOAFGVCXEA-ZIQYJYPFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 320.45, ALogP 4.13, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(N(C)C)nc32)[C@H](O)[C@@H]1O
InChIKey: PIOUTPFGYJJVOD-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 567.39, ALogP 0.82, HBA 10, HBD 3, PSA 128.87, QED 0.37
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2ncoc2c1
InChIKey: KZYWKHUJTXLNJM-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCSCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: GTSHXMCHGDUGRQ-IBGZPJMESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 525.63, ALogP 3.98, HBA 10, HBD 2, PSA 122.84, QED 0.33
Compound (SMILES): CCCC(C(=O)c1ccc(-c2ccco2)cc1)N1CCCC1
InChIKey: ULUHBYVKNOUSDX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 2180 nM (pChEMBL 5.659999847412109)
Descriptors: MW 297.4, ALogP 4.39, HBA 3, HBD 0, PSA 33.45, QED 0.74
Compound (SMILES): CCCC(CN1CCCC1)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: MEMCHWOZQTXCNY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 314.26, ALogP 4.69, HBA 2, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: DZULEPZTNHLZTO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 441 nM (pChEMBL 6.360000133514404)
Descriptors: MW 286.2, ALogP 4.05, HBA 2, HBD 0, PSA 20.31, QED 0.78
Compound (SMILES): O=C1NCc2c3c(c4[nH]c5ccccc5c4c21)CCC3
InChIKey: VQWFWGTVJCIEIK-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 262.31, ALogP 3.05, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): CN(C)C(=O)[C@H]1O[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: SSKBQNVCIHZKNS-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 558.76, ALogP 1.4, HBA 9, HBD 3, PSA 125.63, QED 0.32
Compound (SMILES): C/C=C/[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IPSPNXNCRNDAPA-QYLAZLGHSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 843 nM (pChEMBL 6.070000171661377)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): CC/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: XWXPYFOXMZUJSC-CFFQFHGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 3767 nM (pChEMBL 5.420000076293945)
Descriptors: MW 330.51, ALogP 4.62, HBA 2, HBD 2, PSA 40.46, QED 0.73
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: OVYKEJLIVZMZRM-MGBGTMOVSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 3010 nM (pChEMBL 5.519999980926514)
Descriptors: MW 775.99, ALogP 6.57, HBA 11, HBD 2, PSA 143.35, QED 0.06
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCC2
InChIKey: UEIWSFUOMHYAMK-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.63 nM (pChEMBL 9.199999809265137)
Descriptors: MW 448.52, ALogP 3.73, HBA 7, HBD 2, PSA 110.37, QED 0.51
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1ccc2c(c1)OCO2
InChIKey: PRTDUHZCDXSBIZ-KRWDZBQOSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 450.5, ALogP 3.53, HBA 8, HBD 2, PSA 119.6, QED 0.5
Compound (SMILES): COc1cccc([C@@H](c2ccc3c(c2)CN(CC(=O)O)CC3)N2C[C@@H](C)N(Cc3ccccc3)C[C@@H]2C)c1
InChIKey: VZHGAQSLJSYVIX-FXZPAHAQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at human delta opioid receptor expressed in CHO cells
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 513.68, ALogP 4.82, HBA 5, HBD 1, PSA 56.25, QED 0.47
Compound (SMILES): O=C(O)C[C@H](Cc1nc(CCCCNc2cc(N3CCOCC3)ccn2)no1)c1ccc2c(c1)OCO2
InChIKey: LWHWQLNSWIQIMG-IBGZPJMESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): Cc1ccc(C(=O)C(CC(C)C)N2CCCC2)cc1
InChIKey: GMWFVXBLHOYMAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): C=CCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: JREHJCKVQXOMFL-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 243.35, ALogP 3.22, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(C#CCO)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: TVQHGTHLBVLBIA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 370.77, ALogP 3.1, HBA 5, HBD 3, PSA 87.14, QED 0.62
Compound (SMILES): CCN(CC)CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: FQGVUAQWOXXERW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 425.9, ALogP 4.45, HBA 5, HBD 2, PSA 70.15, QED 0.57
Compound (SMILES): O=C1NCc2c1c1c(c3[nH]c4ccccc4c23)CCC1
InChIKey: BBZSKJOXRZKMDF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16584
Assay: Inhibition of GST-MLK3 expressed in baculovirus
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 262.31, ALogP 3.05, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): C=CCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: SIFVHGKZPNIKBO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 298.21, ALogP 4.22, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CCCCC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: PEOYVSCYYMEJBB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 397.84, ALogP 4.69, HBA 5, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): CCN(CC)CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: MCIZZPUSTVXXPG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 426.88, ALogP 3.84, HBA 6, HBD 2, PSA 83.04, QED 0.58
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cnc[nH]3)nc2c1
InChIKey: OADNDJUBXGSTQW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in absence of Zn2+
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 226.24, ALogP 1.24, HBA 3, HBD 4, PSA 107.23, QED 0.39
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3ccccn3)nc2c1
InChIKey: RVIFTTGMSLOWED-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in absence of Zn2+
Measurement: Ki = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 237.27, ALogP 1.91, HBA 3, HBD 3, PSA 91.44, QED 0.47
Compound (SMILES): CN(C)C(=O)[C@H]1S[C@@H](n2cnc3c(NCc4cccc(I)c4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: JXJRUAGROQMNET-MOROJQBDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]CGS-21680 from human Adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 574.83, ALogP 2.12, HBA 9, HBD 3, PSA 116.4, QED 0.31
Compound (SMILES): CNc1cccc(CCCc2noc(CC(CC(=O)O)c3ccc4c(c3)OCO4)n2)n1
InChIKey: ZYPBXFINEXHXPV-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 424.46, ALogP 3.21, HBA 8, HBD 2, PSA 119.6, QED 0.51
Compound (SMILES): CN(C)CCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: NIOPGFLOQNHRPP-AREMUKBSSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 653.87, ALogP 6.25, HBA 9, HBD 2, PSA 124.89, QED 0.12
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN(C)C)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: HCRVHCSWPNGASC-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 790.02, ALogP 6.96, HBA 11, HBD 2, PSA 143.35, QED 0.04
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCCCN)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: FKXZASURJKOHMN-JGCGQSQUSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 761.97, ALogP 6.36, HBA 11, HBD 3, PSA 166.13, QED 0.04
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: MDZKJHQSJHYOHJ-LLICELPBSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of GST-tagged human PTP 1B
Measurement: IC50 = 5930 nM (pChEMBL 5.230000019073486)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCN4CCOCC4)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: NLJIRQSWGBPYHN-HHHXNRCGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 681.88, ALogP 5.64, HBA 10, HBD 2, PSA 134.12, QED 0.13
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3nc4ccccc4[nH]3)nc2c1
InChIKey: LRSKOSQIRCGSNJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa in absence of Zn2+
Measurement: Ki = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 276.3, ALogP 2.39, HBA 3, HBD 4, PSA 107.23, QED 0.33
Compound (SMILES): O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc(-c2ccc(F)cc2)cc1
InChIKey: SWGIDRBGIJDBQO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Mus musculus
UniProt: Q60612
Assay: Inhibition of binding of wild type mBIMBH3 peptide to mouse adenosine A1 receptor by surface plasmon resonance competition experiment
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 551.62, ALogP 5.72, HBA 7, HBD 2, PSA 118.41, QED 0.11
Compound (SMILES): C#C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: ZHNQRSBGNGHLJT-BHZMNEKRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 1761 nM (pChEMBL 5.75)
Descriptors: MW 300.44, ALogP 3.28, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CC#C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: UIXWOTURJRYVLU-XZXJUTCTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 3733 nM (pChEMBL 5.429999828338623)
Descriptors: MW 314.47, ALogP 3.67, HBA 2, HBD 2, PSA 40.46, QED 0.53
Compound (SMILES): CN(C)CCCC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc(N3CCC(C)(C)CC3)cc2)cc1[N+](=O)[O-]
InChIKey: DCUPDSTXISCXNY-HHHXNRCGSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 667.9, ALogP 6.64, HBA 9, HBD 2, PSA 124.89, QED 0.08
Compound (SMILES): CC1(C)CCN(c2ccc(C(=O)NS(=O)(=O)c3ccc(N[C@H](CCCCN)CSc4ccccc4)c([N+](=O)[O-])c3)cc2)CC1
InChIKey: IDCSZNWAMXYUBR-RUZDIDTESA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 639.84, ALogP 6.04, HBA 9, HBD 3, PSA 147.67, QED 0.08
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@H](CCN3CCOCC3)CSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: SXCMGTOSYHFVGO-UUWRZZSWSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 804, ALogP 5.95, HBA 12, HBD 2, PSA 152.58, QED 0.07
Compound (SMILES): COc1c(C(C)=O)c(O)c(OCc2ccc(Br)cc2)c2occc12
InChIKey: JVIQXYQBYHGBQA-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Effect on blockade of Kv1.4 channel
Measurement: EC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 391.22, ALogP 4.69, HBA 5, HBD 1, PSA 68.9, QED 0.64
Compound (SMILES): O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O)cc1O
InChIKey: JFWOJRCRRTUMLR-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 289.24, ALogP 2.14, HBA 6, HBD 3, PSA 120.9, QED 0.45
Compound (SMILES): Cc1ccn(-c2ccc(C(=O)N3Cc4cccnc4Nc4ccccc43)c(C(F)(F)F)c2)n1
InChIKey: FOMNYBUNFIUPHX-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Antagonism of AVP-induced response at V1a receptor in isolated rat tail arteries
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 449.44, ALogP 5.5, HBA 5, HBD 1, PSA 63.05, QED 0.44
Compound (SMILES): CC(=O)Oc1ccccc1C(=O)Nc1ncc([N+](=O)[O-])s1
InChIKey: YQNQNVDNTFHQSW-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 307.29, ALogP 2.23, HBA 7, HBD 1, PSA 111.43, QED 0.4
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CC=O)C1CC[C@@H]2O
InChIKey: MUIBEBOESLAUGZ-IHMSJTIWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 318.46, ALogP 3.24, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): C=CC[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: SKEXCOMDSMNEFW-XZXJUTCTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 1768 nM (pChEMBL 5.75)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.75
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@H](C)C(=O)NO)ccc1F
InChIKey: PGNDHTMCXOFNMS-SSDOTTSWSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: Inhibition of Bacillus anthracis Lethal factor after 5 mins by FRET assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 276.29, ALogP 0.31, HBA 4, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cnc(C2CC2)s1
InChIKey: YTKGKCKBCJZBIX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 453.57, ALogP 4.13, HBA 8, HBD 2, PSA 114.03, QED 0.47
Compound (SMILES): CCCC(C(=O)c1ccc(C(=O)OC)cc1)N1CCCC1
InChIKey: RUCXEVOCSDADAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 289.38, ALogP 2.92, HBA 4, HBD 0, PSA 46.61, QED 0.6
Compound (SMILES): Oc1nsc(C2CCNCC2)c1CCC(c1ccccc1)c1ccccc1
InChIKey: OBQABQYFCKQGFL-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity at human GABAA alpha-1-beta-3-gamma-2S expressed in Xenopus oocytes by voltage-clamp electrophysiology
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 378.54, ALogP 5.08, HBA 4, HBD 2, PSA 45.15, QED 0.63
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccs2)cc1)N1CCCC1
InChIKey: HEFDYDISPNHKAM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 313.47, ALogP 4.86, HBA 3, HBD 0, PSA 20.31, QED 0.71
Compound (SMILES): CCCCN(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)CCCC
InChIKey: JCUNURGXJBYRFK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 482, ALogP 6.01, HBA 5, HBD 2, PSA 70.15, QED 0.35
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: TURWKCNNQKWOTA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 439.88, ALogP 3.44, HBA 6, HBD 2, PSA 79.38, QED 0.61
Compound (SMILES): CCCC(C(=O)c1ccc(Br)cc1)N1CCCC1
InChIKey: RAHKQMUBMIJUFG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 310.24, ALogP 3.9, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCCC(C(=O)c1ccc(I)cc1)N1CCCC1
InChIKey: QXBWECFEEZMKTN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCCC(C(=O)c1cccc(I)c1)N1CCCC1
InChIKey: NYDUTEZMPZHSRY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 357.24, ALogP 3.74, HBA 2, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): CCN(CC)CCC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: PKKRQPPSMXAKFM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 439.92, ALogP 4.84, HBA 5, HBD 2, PSA 70.15, QED 0.52
Compound (SMILES): CCCCN(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)CCCC
InChIKey: GHQPLJWMCNPRIH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 482.99, ALogP 5.41, HBA 6, HBD 2, PSA 83.04, QED 0.38
Compound (SMILES): CCCC(CN1CCCC1)C(=O)c1ccc(C)cc1
InChIKey: CZICWAXMIHSKKP-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 259.39, ALogP 3.69, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): O=C(C#CCN1CCOCC1)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1
InChIKey: QTRVZMFRXOALDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 440.87, ALogP 2.84, HBA 7, HBD 2, PSA 92.27, QED 0.6
Compound (SMILES): CCCC(C(=O)c1ccc(C#N)cc1)N1CCCC1
InChIKey: AQQRGNNYEPRIIF-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 256.35, ALogP 3.01, HBA 3, HBD 0, PSA 44.1, QED 0.76
Compound (SMILES): CCCC(C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 2780 nM (pChEMBL 5.559999942779541)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC[C@@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-HNNXBMFYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC[C@H](C(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: SWUVZKWCOBGPTH-OAHLLOKOSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccccc1)N1CCCC1
InChIKey: YDIIDRWHPFMLGR-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 231.34, ALogP 3.13, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): CCCC(C(=O)c1ccc(F)cc1)N1CCCC1
InChIKey: BQLSUBYYRRZHRK-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 249.33, ALogP 3.27, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CCCC(C(=O)c1ccc(NC(C)=O)cc1)N1CCCC1
InChIKey: DSIUMNNVBQZCEG-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 288.39, ALogP 3.09, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CCCC(C(=O)c1ccc(C(F)(F)F)cc1)N1CCCC1
InChIKey: OIZUHURZTLEFGZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.34, ALogP 4.15, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): CC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1
InChIKey: FCINLQHPPAWABH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 269.39, ALogP 3.51, HBA 2, HBD 0, PSA 20.31, QED 0.6
Compound (SMILES): CCCC(C(=O)c1ccccc1C)N1CCCC1
InChIKey: VVIVTDYOMWHKAE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 2020 nM (pChEMBL 5.699999809265137)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCC(C(=O)c1ccc(-c2cccn2C)cc1)N1CCCC1
InChIKey: ROXOOMBIDGERBZ-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI-55 from human NET expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 310.44, ALogP 4.14, HBA 3, HBD 0, PSA 25.24, QED 0.75
Compound (SMILES): CCC(CC(=O)c1ccc(C)cc1)N1CCCC1
InChIKey: CCCKABNBMAAFTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory activity against 5HT1A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 245.37, ALogP 3.44, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCC(CC(=O)c1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: BQKRARPXRCZXGV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 = 1780 nM (pChEMBL 5.75)
Descriptors: MW 300.23, ALogP 4.44, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1)C(C)C
InChIKey: UMWZSZYWDMVROC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 453.95, ALogP 5.23, HBA 5, HBD 2, PSA 70.15, QED 0.5
Compound (SMILES): O=C(C#CCCN1CCOCC1)Nc1ccc2ncnc(Nc3ccc(F)c(Cl)c3)c2c1
InChIKey: OETCDAITXCDXIB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 453.91, ALogP 3.83, HBA 6, HBD 2, PSA 79.38, QED 0.57
Compound (SMILES): CC(C)N(CC#CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cn1)C(C)C
InChIKey: QAWQPXUVEVTPDR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF stimulated human erbB1 autophosphorylation in NIH3T3 cells
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 454.94, ALogP 4.62, HBA 6, HBD 2, PSA 83.04, QED 0.53
Compound (SMILES): CN(C)CCCOc1ccc(CN2CCCCC2)cc1
InChIKey: QUUUOVGZDVVVGL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Displacement of [3H]N-alpha-methylhistamine from guinea pig histamine H3 receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 276.42, ALogP 3, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): CO/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-QXDPCNRKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 1402 nM (pChEMBL 5.849999904632568)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): CO/C=C/[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: OTRGSZVOULSZGL-IUQAPEEWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 4617 nM (pChEMBL 5.340000152587891)
Descriptors: MW 332.48, ALogP 3.81, HBA 3, HBD 2, PSA 49.69, QED 0.6
Compound (SMILES): C/C=C\[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2O
InChIKey: IPSPNXNCRNDAPA-BMYYSNIYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 718 nM (pChEMBL 6.139999866485596)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43CO)C1CC[C@@H]2O
InChIKey: KPTQFNUKAKVGSS-JFBBCUFTSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 306.45, ALogP 2.64, HBA 3, HBD 3, PSA 60.69, QED 0.65
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43C=O)C1CC[C@@H]2O
InChIKey: IRNLFVXNWANNEL-JFBBCUFTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 304.43, ALogP 2.85, HBA 3, HBD 2, PSA 57.53, QED 0.58
Compound (SMILES): C=C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@]2(C)O
InChIKey: HZJNRURPDVTSAA-XZXJUTCTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 316.49, ALogP 4.23, HBA 2, HBD 2, PSA 40.46, QED 0.71
Compound (SMILES): C#C[C@]1(O)CCC2C3CC=C4C[C@@H](O)CC[C@]4(C=C)C3CC[C@@]21C
InChIKey: XEWBKAVLKISZRR-ALTMMPCJSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERbeta
Measurement: EC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 326.48, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.57
Compound (SMILES): CCCCNC(CCC)C(=O)c1ccc(Cl)c(Cl)c1
InChIKey: HYMIOQDNASQILW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.25, ALogP 4.73, HBA 2, HBD 1, PSA 29.1, QED 0.56
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccnc1
InChIKey: UMSKKXXFLOGWFX-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 407.47, ALogP 3.19, HBA 7, HBD 2, PSA 114.03, QED 0.56
Compound (SMILES): CCCC(C(=O)c1ccc(Cl)c(Cl)c1)N1CCCCC1
InChIKey: OVEGFFRUJIZDSI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H] serotonin uptake into human SERT expressed in HEK293 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.26, ALogP 4.83, HBA 2, HBD 0, PSA 20.31, QED 0.73
Compound (SMILES): C#CC(CC(=O)O)Cc1nc(CCCc2ccc3c(n2)NCCC3)no1
InChIKey: KZYLTZUXEHTOHA-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.41, ALogP 2.26, HBA 6, HBD 2, PSA 101.14, QED 0.7
Compound (SMILES): O=C(O)CC(Cc1nc(CCCc2ccc3c(n2)NCCC3)no1)c1cccc(F)c1
InChIKey: MXSJSHDIEDILST-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of Integrin alphav-beta5 receptor expressed in HEK293 cell line
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 424.48, ALogP 3.94, HBA 6, HBD 2, PSA 101.14, QED 0.54
Compound (SMILES): COc1c(O)c(C(C)=O)c(OCc2ccc(Cl)cc2)c2ccoc12
InChIKey: DPURAGOSIHFKPV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P22459
Assay: Effect on blockade of Kv1.4 channel
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 346.77, ALogP 4.58, HBA 5, HBD 1, PSA 68.9, QED 0.68
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C\Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ZIQYJYPFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/Br)C1CC[C@@H]2O
InChIKey: REWRFXZVVOUSFK-ALBGZISYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against AR
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 381.35, ALogP 4.56, HBA 2, HBD 2, PSA 40.46, QED 0.65
Compound (SMILES): COc1cc(CCCN2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(N[C@@H](CSc3ccccc3)CC(=O)N(C)C)c([N+](=O)[O-])c2)cc1
InChIKey: REHZPUBHLVXFPB-WJOKGBTCSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Activity towards mouse FL5.12 cell line transfected with Bcl-XL in presence of gelatin
Measurement: EC50 = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 775.95, ALogP 5.71, HBA 11, HBD 2, PSA 160.42, QED 0.08
Compound (SMILES): CC(C)(O)c1cnn2c(-c3ccc(F)c(-c4c(F)cccc4C#N)c3)cnc2n1
InChIKey: PCZLQMGFNUNVOM-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H] Ro15-1788 from recombinant human GABAA alpha-5 receptor plus beta3gamma2 expressed in L(tk-) cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 391.38, ALogP 3.84, HBA 6, HBD 1, PSA 87.1, QED 0.57
Compound (SMILES): Cc1cc(S(=O)(=O)N[C@@H](C(=O)NO)C2CCOCC2)ccc1F
InChIKey: LUCFRFDOOYLALP-CYBMUJFWSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of NEP
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 346.38, ALogP 0.71, HBA 5, HBD 3, PSA 104.73, QED 0.54