lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCCc2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: OUWLFPDEWNFHLB-PDVBFRJSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 427.63, ALogP 6.63, HBA 2, HBD 1, PSA 23.47, QED 0.44
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3cccnc3c21
InChIKey: IXEONLGAFBTDDR-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1
InChIKey: UIDNJSJRQSMKIV-JGGQBBKZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 247.38, ALogP 3.45, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1Cc1ccccc1
InChIKey: STAHNRBMYYBQQC-QTGUNEKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 337.51, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CC(C)[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: LUDLDYBUCPLMCL-WDJPJFJCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.53, ALogP 5.26, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: NAJNBKZODYMPGW-QUURXOELSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 365.56, ALogP 5.79, HBA 2, HBD 1, PSA 23.47, QED 0.67
Compound (SMILES): COc1ccccc1CN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QYFDJULDEBKKKE-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 551 nM (pChEMBL 6.260000228881836)
Descriptors: MW 345.45, ALogP 4.38, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCN)C[C@@]1(C)c1cccc(O)c1
InChIKey: AVDLRCXTQMKTCH-QTGUNEKASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.52, ALogP 3.95, HBA 3, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CC(=O)NCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCc1ccccc1
InChIKey: GUSBPHHTGKVYTP-DNVKUUNQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.56, ALogP 4.13, HBA 3, HBD 2, PSA 52.57, QED 0.74
Compound (SMILES): COC(=O)c1c(OCCN2CCCCC2)c2ccccc2c2oc3c(c12)C(=O)c1ccccc1C3=O
InChIKey: KSKXCLMAVSEKHS-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibitory activity against FGFR1 kinase
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 483.52, ALogP 5.01, HBA 7, HBD 0, PSA 86.05, QED 0.32
Compound (SMILES): C[C@@H](Cn1ccc2ccc3ncccc3c21)NCC1CCCCC1
InChIKey: WKHUJGFKHHPASV-INIZCTEOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 321.47, ALogP 4.75, HBA 3, HBD 1, PSA 29.85, QED 0.73
Compound (SMILES): O=c1c(C2=Nc3ccccc3S(=O)(=O)N2)c(O)c2cc(F)ccc2n1CCC1CC1
InChIKey: QEMCDXCXSVPAAB-UHFFFAOYSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Inhibitory activity against human DNA-polymerase-alpha
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 427.46, ALogP 3.02, HBA 6, HBD 2, PSA 100.76, QED 0.67
Compound (SMILES): C=CCN[C@@H](C)Cn1ccc2ccc3ncccc3c21
InChIKey: QEQBGMMNBYPMCR-ZDUSSCGKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 265.36, ALogP 3.35, HBA 3, HBD 1, PSA 29.85, QED 0.72
Compound (SMILES): C[C@H](N)Cn1ccc2cc(Cl)c3ncccc3c21
InChIKey: GSMBZPFAFVMZKF-VIFPVBQESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 259.74, ALogP 3.19, HBA 3, HBD 1, PSA 43.84, QED 0.77
Compound (SMILES): O=C(O)Cn1ccc2ccc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)cc21
InChIKey: OQVNJRQZIUNACE-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 = 2568 nM (pChEMBL 5.590000152587891)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCn1c(=O)c(C2=NS(=O)(=O)c3ccccc3N2)c(O)c2ccccc21
InChIKey: DZYPLUQOZHFGDL-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 369.4, ALogP 2.29, HBA 6, HBD 2, PSA 100.76, QED 0.72
Compound (SMILES): CCCc1c(OCCCOc2ccc3c(ccn3CC(=O)O)c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: ZXWVCCFKIRBLDP-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activity at human PPAR gamma in Huh7 cells by transactivation assay
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2cnn1CC(F)(F)F
InChIKey: BLFSFPLFARTKFQ-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.22, ALogP 5.12, HBA 5, HBD 0, PSA 52.71, QED 0.45
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCNC(=O)c2ccccc2)C[C@@]1(C)c1cccc(O)c1
InChIKey: LNEHCLOLWAQHIF-NTGKZJMKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 456.63, ALogP 5.42, HBA 3, HBD 2, PSA 52.57, QED 0.48
Compound (SMILES): CC(C)(C)c1nc(N2CCN(CCCCN3C(=O)CCC(=O)c4ccccc43)CC2)cc(C(F)(F)F)n1
InChIKey: FKHBHNWGBJHKGW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibitory activity against dopamine D1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 517.6, ALogP 4.7, HBA 6, HBD 0, PSA 69.64, QED 0.52
Compound (SMILES): CCCc1c(OCCCOc2cccc3c2ccn3CC(=O)O)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: DEKKPOFNXDYMKA-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 = 5377 nM (pChEMBL 5.269999980926514)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): C[C@H]1CN(CCc2ccccc2)[C@H](CCN2CCCC2)C[C@@]1(C)c1cccc(O)c1
InChIKey: RWTHZAWTEOQTJR-GEWUYGHSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 406.61, ALogP 5.09, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): O=C(O)Cn1ccc2c(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)cccc21
InChIKey: OSODZFHPHPHFGP-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): CCC[C@@H]1C[C@@](C)(c2cccc(O)c2)[C@@H](C)CN1CCC
InChIKey: NHWSLIKPWGFCKE-KVSKMBFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 289.46, ALogP 4.57, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: VIPXJADEILSYRZ-ILZDJORESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.49, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: COMBRMJRXRQTHS-FBBABVLZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.52, ALogP 5.35, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CCCCCCN1C[C@H](C)[C@](C)(c2cccc(O)c2)C[C@H]1CCC
InChIKey: CWLAOZOVCXCXKJ-CZTZKLFOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 331.54, ALogP 5.74, HBA 2, HBD 1, PSA 23.47, QED 0.61
Compound (SMILES): CC(C)n1nnc2cc(C(=O)O)ccc21
InChIKey: RUTVRAJKELSHCC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 205.22, ALogP 1.71, HBA 4, HBD 1, PSA 68.01, QED 0.81
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc4cc(C(=O)c5ccccc5)ccc4c3)ccc21
InChIKey: YLXUCIABXCKZJS-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 = 4430 nM (pChEMBL 5.349999904632568)
Descriptors: MW 479.53, ALogP 5.96, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CC(C)c1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIKey: DBGUOIUUPWAFFX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 481.31, ALogP 6.24, HBA 5, HBD 0, PSA 52.71, QED 0.35
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ccn1CC(F)(F)F
InChIKey: OZKNIYDKUNRBKX-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 438.24, ALogP 5.72, HBA 4, HBD 0, PSA 39.82, QED 0.41
Compound (SMILES): C[C@]12CCC3C(CC=C4C[C@@H](O)CC[C@@]43/C=C/Cl)C1CC[C@@H]2O
InChIKey: PHKKCWVLOCDAJQ-ALBGZISYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 603 nM (pChEMBL 6.21999979019165)
Descriptors: MW 336.9, ALogP 4.4, HBA 2, HBD 2, PSA 40.46, QED 0.7
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C)C)c1
InChIKey: TVYLLZQTGLZFBW-TUYUVJPESA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of reuptake of Norepinephrine
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): [2H]C([2H])([2H])N(C[C@H]1CCCC[C@]1(O)c1cccc(OC)c1)C([2H])([2H])[2H]
InChIKey: TVYLLZQTGLZFBW-ZEYWGEJISA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of reuptake of Norepinephrine
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): [2H]C([2H])([2H])N(C[C@H]1CCCC[C@]1(O)c1cccc(O)c1)C([2H])([2H])[2H]
InChIKey: UWJUQVWARXYRCG-BMJHUOGNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of reuptake of Norepinephrine
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CN(C)C[C@H]1CCCC[C@]1(O)c1cccc(O)c1
InChIKey: UWJUQVWARXYRCG-HIFRSBDPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human KOR expressed in CHO cell membranes after 60 mins
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.35, ALogP 2.33, HBA 3, HBD 2, PSA 43.7, QED 0.86
Compound (SMILES): CCCc1c(OCCCOc2ccc3ccn(CC(=O)O)c3c2)ccc2cc(C(=O)c3ccccc3)ccc12
InChIKey: PMPUMRAPFFYFRW-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 = 2398 nM (pChEMBL 5.619999885559082)
Descriptors: MW 521.61, ALogP 6.91, HBA 5, HBD 1, PSA 77.76, QED 0.14
Compound (SMILES): CCCCCCCCNC(=O)[C@H](COP(O)(O)=S)NC(=O)CCCCCCC
InChIKey: VNBIUEOBRLCNQI-KRWDZBQOSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 438.57, ALogP 3.53, HBA 4, HBD 4, PSA 107.89, QED 0.19
Compound (SMILES): [2H]C([2H])([2H])Oc1cccc([C@@]2(O)CCCC[C@@H]2CN(C([2H])([2H])[2H])C([2H])([2H])[2H])c1
InChIKey: TVYLLZQTGLZFBW-OUONYHMNSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Inhibition of reuptake of Norepinephrine
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 263.38, ALogP 2.63, HBA 3, HBD 1, PSA 32.7, QED 0.91
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: IC50 = 184 nM (pChEMBL 6.739999771118164)
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)=S)OCCCCCCCC
InChIKey: PLCCQSPJUXGEHV-LJQANCHMSA-N
Target: Lysophosphatidic acid receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBY5
Assay: Activity at LPA3 receptor transfected RH7777 cells
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
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: IC50 = 143 nM (pChEMBL 6.840000152587891)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBW0
Assay: Activity at LPA2 receptor transfected RH7777 cells
Measurement: EC50 = 6330 nM (pChEMBL 5.199999809265137)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 73 nM (pChEMBL 7.139999866485596)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 52 nM (pChEMBL 7.28000020980835)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 297 nM (pChEMBL 6.53000020980835)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 42 nM (pChEMBL 7.380000114440918)
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 (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 302.46, ALogP 3.84, HBA 2, HBD 2, PSA 40.46, QED 0.72
Compound (SMILES): O=C1C2N=C(c3ccccc3Cl)N(c3ccc(Cl)cc3)C2N=CN1CC(F)(F)F
InChIKey: BBUPTNCPDJNCQD-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 441.24, ALogP 4.39, HBA 4, HBD 0, PSA 48.27, QED 0.71
Compound (SMILES): O=C(NCCc1ccccc1)c1cccc(C(=O)NCCc2ccccc2)n1
InChIKey: XAVSESQGFAJPCJ-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 373.46, ALogP 3.03, HBA 3, HBD 2, PSA 71.09, QED 0.64
Compound (SMILES): O=C(NCc1ccccc1)c1cccc(COc2ccc3c(c2)CCC3)c1
InChIKey: JZJPIXSLZQLFLX-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]diprenorphine from human cloned delta opioid receptor
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]L-783483 from human PPAR delta by SPA assay
Measurement: IC50 = 7616 nM (pChEMBL 5.119999885559082)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]L-783483 from human PPAR delta by SPA assay
Measurement: IC50 > 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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 219 nM (pChEMBL 6.659999847412109)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Displacement of [3H]rosiglitazone from human PPAR gamma by SPA assay
Measurement: IC50 = 2072 nM (pChEMBL 5.679999828338623)
Descriptors: MW 447.46, ALogP 4.94, HBA 5, HBD 1, PSA 77.76, QED 0.28
Compound (SMILES): Cc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIKey: IXMNBHPNQQLFMV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 453.25, ALogP 5.43, HBA 5, HBD 0, PSA 52.71, QED 0.42
Compound (SMILES): CCCc1cc(C(=O)c2ccc(F)cc2)ccc1OCCCOc1cccc2c1ccn2CC(=O)O
InChIKey: USVDKVGSRMENDJ-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 = 3256 nM (pChEMBL 5.489999771118164)
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 delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Displacement of [3H]L-783483 from human PPAR delta by SPA assay
Measurement: IC50 = 649 nM (pChEMBL 6.190000057220459)
Descriptors: MW 489.54, ALogP 5.9, HBA 5, HBD 1, PSA 77.76, QED 0.2
Compound (SMILES): CCc1nc2c(-c3ccc(Cl)cc3)n(-c3ccccc3Cl)nc2c(=O)n1CC(F)(F)F
InChIKey: KYINRGKLNGUUGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 467.28, ALogP 5.68, HBA 5, HBD 0, PSA 52.71, QED 0.39
Compound (SMILES): O=C(O)Cn1ccc2cc(OCCCOc3ccc(C(=O)c4ccc(F)cc4)cc3)ccc21
InChIKey: KAFMYLUZZVTZNM-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 > 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: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: Inhibition of human recombinant Aurora B
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 74 nM (pChEMBL 7.130000114440918)
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 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
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: IC50 = 207 nM (pChEMBL 6.679999828338623)
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 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92633
Assay: Activity at LPA1 receptor transfected RH7777 cells
Measurement: Ki = 407 nM (pChEMBL 6.389999866485596)
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)=S)OC(=O)CCCCCCC
InChIKey: CUXSKJSPPDINEH-KRWDZBQOSA-N
Target: Autotaxin (SINGLE PROTEIN), Homo sapiens
UniProt: Q13822
Assay: Inhibition of recombinant ATX from transfected HEK293 cells
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 440.54, ALogP 4.39, HBA 6, HBD 2, PSA 102.29, QED 0.18
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: IC50 = 302 nM (pChEMBL 6.519999980926514)
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: Estrogen-related receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P62508
Assay: Inhibition of interaction between ERRgamma and NR cofactor RIP140 in FRET assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 417.55, ALogP 5.06, HBA 4, HBD 2, PSA 52.93, QED 0.45
Compound (SMILES): COc1ccccc1C(=O)Nc1cccc(NC(=O)c2cccs2)c1
InChIKey: LEQZOSBLEOIRSQ-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 352.42, ALogP 4.26, HBA 4, HBD 2, PSA 67.43, QED 0.72
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 324 nM (pChEMBL 6.489999771118164)
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: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 > 1000 nM (pChEMBL 6)
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: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 367.21, ALogP 3.71, HBA 4, HBD 2, PSA 66.91, QED 0.69
Compound (SMILES): Nc1nccc(-c2c3c(O)ccnc3n3c(N)nccc23)n1
InChIKey: RTHKPHCVZVYDFN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P50750
Assay: Inhibition of human recombinant CDK9 (773 to 928 residues) expressed in insect cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 293.29, ALogP 1.21, HBA 8, HBD 3, PSA 128.24, QED 0.48
Compound (SMILES): C[C@H](N)Cn1ccc2ccc3ncccc3c21
InChIKey: SDEXYLCQNBTWLI-JTQLQIEISA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding to human 5HT2C receptor expressed in CHO cells
Measurement: EC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 225.29, ALogP 2.54, HBA 3, HBD 1, PSA 43.84, QED 0.73
Compound (SMILES): COC(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
InChIKey: OTDUGESKRJHFHR-SUXCAEKLSA-N
Target: Cholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: P81908
Assay: Inhibition of equine serum BChE using butyrylthiocholine iodide as substrate preincubated for 20mins before the addition of substrate by Ellman's method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 486.74, ALogP 6.29, HBA 4, HBD 2, PSA 66.76, QED 0.34
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 622 nM (pChEMBL 6.210000038146973)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Potency against human Adenosine A2B receptor transfected in CHO cells by the stimulation of cAMP production
Measurement: EC50 > 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-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta1 receptor expressed in HEK293 cell line
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 447.5, ALogP 3.94, HBA 8, HBD 2, PSA 127.17, QED 0.39
Compound (SMILES): COc1cc(OC)cc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)c1
InChIKey: UBSZHEXPLSECRR-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 1743 nM (pChEMBL 5.760000228881836)
Descriptors: MW 481.62, ALogP 4.89, HBA 7, HBD 2, PSA 93.57, QED 0.4
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CC(F)F
InChIKey: COKKMEAZDUJHGA-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 421.23, ALogP 4.82, HBA 5, HBD 0, PSA 52.71, QED 0.47
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.62 nM (pChEMBL 9.210000038146973)
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: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 3330 nM (pChEMBL 5.480000019073486)
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: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
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: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 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[C@@H]1CN([C@@H](c2cccc(O)c2)c2ccc3c(c2)CN(CC(=O)O)C3)[C@@H](C)CN1Cc1ccccc1
InChIKey: GRRGEIIPSQHREY-DGIFUFQNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 485.63, ALogP 4.48, HBA 5, HBD 2, PSA 67.25, QED 0.51
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Potency against human Adenosine A2B receptor transfected in CHO cells by the stimulation of cAMP production
Measurement: EC50 > 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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 47 nM (pChEMBL 7.329999923706055)
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: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Effect on transactivation of ALP gene expression in HEK293 cells transfected with hERalpha
Measurement: EC50 = 719 nM (pChEMBL 6.139999866485596)
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: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
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-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of Integrin alpha-2b-beta-3 receptor by SPRA assay
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
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-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta1 receptor expressed in HEK293 cell line
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Agonist activity at kappa opioid receptor in myenteric plexus muscle from guinea pig
Measurement: IC50 = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 513.68, ALogP 4.82, HBA 5, HBD 1, PSA 56.25, QED 0.47
Compound (SMILES): O=c1c2nn(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2ncn1CCF
InChIKey: HFGPOIZXGKDVPR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Functional activity at human CB1 receptor transfected in CHOK1 cells by [35SGTP]gammaS assay
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 403.24, ALogP 4.53, HBA 5, HBD 0, PSA 52.71, QED 0.5
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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 509.56, ALogP 3.27, HBA 10, HBD 2, PSA 132.07, QED 0.35
Compound (SMILES): CC[C@H](CO)Nc1nc(SCc2ccccc2)nc2nc(N)sc12
InChIKey: NPKHWEBWIFDKHH-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Displacement of [125I]IL8 from human recombinant CXCR2 expressed in HEK293 membranes by SPA
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 361.5, ALogP 3.14, HBA 8, HBD 3, PSA 96.95, QED 0.44
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: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 2870 nM (pChEMBL 5.539999961853027)
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 serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
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: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
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: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
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 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P80192
Assay: Inhibition of GST-MLK1 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): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc(Cl)cc1
InChIKey: HVRQQWLXXYKJKU-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 2444 nM (pChEMBL 5.610000133514404)
Descriptors: MW 456.01, ALogP 5.53, HBA 5, HBD 2, PSA 75.11, QED 0.44
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: Displacement of [125I]RTI-55 from human SERT expressed in HEK293 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
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: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
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: Receptor tyrosine-protein kinase erbB-4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15303
Assay: Inhibition of erbB4 fusion protein expressed in baculovirus by ELISA
Measurement: IC50 = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 426.88, ALogP 3.84, HBA 6, HBD 2, PSA 83.04, QED 0.58
Compound (SMILES): O=C(O)CC(Cc1csc(CCCc2ccc3c(n2)NCCC3)n1)c1ccc2c(c1)OCO2
InChIKey: BCZJAKMDVNIASQ-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.58, ALogP 4.6, HBA 7, HBD 2, PSA 93.57, QED 0.48
Compound (SMILES): COc1ccc(C(CC(=O)O)Cc2csc(CCCc3ccc4c(n3)NCCC4)n2)cc1F
InChIKey: GJZSXEXGYRGEQC-UHFFFAOYSA-N
Target: Integrin alpha-V/beta-6 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphaV Beta6 receptor in HT29 cells by solid-phase receptor binding assay
Measurement: IC50 = 3263 nM (pChEMBL 5.489999771118164)
Descriptors: MW 469.58, ALogP 5.02, HBA 6, HBD 2, PSA 84.34, QED 0.43
Compound (SMILES): CCCC(C(O)c1ccc(C)cc1)N1CCCC1
InChIKey: NJZIWQLWRVISOP-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 247.38, ALogP 3.29, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cnc[nH]3)nc2c1
InChIKey: OADNDJUBXGSTQW-UHFFFAOYSA-N
Target: Coagulation factor VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa in presence of Zn2+
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
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 VII (SINGLE PROTEIN), Homo sapiens
UniProt: P08709
Assay: Binding affinity to FVIIa in presence of Zn2+
Measurement: Ki = 1450 nM (pChEMBL 5.840000152587891)
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 A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Potency against human Adenosine A2B receptor transfected in CHO cells by the stimulation of cAMP production
Measurement: EC50 > 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-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Integrin alphav-beta3 receptor expressed in HEK293 cells
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 424.46, ALogP 3.21, HBA 8, HBD 2, PSA 119.6, QED 0.51
Compound (SMILES): COc1cc(CN(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: ZOEQZRDHXXEEAC-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 620.75, ALogP 5.65, HBA 9, HBD 2, PSA 130.88, QED 0.08
Compound (SMILES): COc1cc(CCC(=O)N2CCOCC2)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: XXGDZWWCGYEYSL-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 704.83, ALogP 5.38, HBA 10, HBD 2, PSA 157.18, QED 0.08
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: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
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: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
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: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki = 29.6 nM (pChEMBL 7.53000020980835)
Descriptors: MW 761.97, ALogP 6.36, HBA 11, HBD 3, PSA 166.13, QED 0.04
Compound (SMILES): COc1cc(C(=O)N(C)C)ccc1-c1ccc(C(=O)NS(=O)(=O)c2ccc(NCCSc3ccccc3)c([N+](=O)[O-])c2)cc1
InChIKey: KHNPOKVVZDVXOH-UHFFFAOYSA-N
Target: Bcl-2-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07817
Assay: Binding affinity to Bcl-XL in 1% human serum by fluorescence polarization assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 634.74, ALogP 5.3, HBA 9, HBD 2, PSA 147.95, QED 0.09
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: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli using Abz-Ala-Arg-Val-Nle-Tyr(NO2)-Glu-Ala-Nle-NH2 as substrate by FRET assay
Measurement: IC50 = 62700 nM (pChEMBL 4.199999809265137)
Descriptors: MW 472.71, ALogP 6.2, HBA 3, HBD 3, PSA 77.76, QED 0.4