lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=S(=O)(NCCNC/C=C/c1ccc(Br)cc1)c1cccc2cnccc12
InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of protein kinase B alpha (Akt1) in fluorescent enzymatic assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 446.37, ALogP 3.58, HBA 4, HBD 2, PSA 71.09, QED 0.52
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3ccccc3F)ccc12)C1CC1
InChIKey: SZDLGVASFQVVNY-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 295.32, ALogP 3.72, HBA 2, HBD 2, PSA 57.78, QED 0.77
Compound (SMILES): O=C(Nc1[nH]nc2cc(-c3ccc(O)nc3)ccc12)C1CC1
InChIKey: MNNYKYHFLQMZJS-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibitory concentration against glycogen synthase kinase-3 alpha
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 294.31, ALogP 2.68, HBA 4, HBD 3, PSA 90.9, QED 0.69
Compound (SMILES): CCCN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SNRSWLYCALRVHB-LEWJYISDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 383.41, ALogP 5.65, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): CCOC1CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)nn2)CC1
InChIKey: PEQMJYWMTZTCRI-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 506.41, ALogP 4.5, HBA 8, HBD 1, PSA 102.94, QED 0.42
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RBUKOAKNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): COc1ccc([C@@H]2c3nc(C4CC4)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: YZQQVZQBQWFHTP-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 429.47, ALogP 4.67, HBA 5, HBD 1, PSA 77.88, QED 0.63
Compound (SMILES): N=C(N)c1cc(-c2nc(-c3ccccc3)cs2)c(SCc2ccccc2)s1
InChIKey: XMNPQLITWKAPGY-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 407.59, ALogP 6.11, HBA 5, HBD 2, PSA 62.76, QED 0.23
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-RTBURBONSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor expressed in CHO cells assessed as beta-arrestin2 recruitment by enzyme fragment complementation method
Measurement: EC50 = 56.6 nM (pChEMBL 7.25)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): Clc1ccc(CCN[C@H]2CCCC[C@H]2N2CCCC2)cc1Cl
InChIKey: NREHOBGKKWFKES-ZWKOTPCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 341.33, ALogP 4.53, HBA 2, HBD 1, PSA 15.27, QED 0.85
Compound (SMILES): CCN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: FBINLPWZDBDJAV-VQTJNVASSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 369.38, ALogP 5.26, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc(Cl)c(Cl)c2)c1
InChIKey: SXKVOXCVLIJCBZ-IZZNHLLZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 532.52, ALogP 7.16, HBA 3, HBD 1, PSA 45.23, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CN)ccc1O
InChIKey: PBLGWDFXCCRJAV-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 246.29, ALogP -0.24, HBA 5, HBD 4, PSA 112.65, QED 0.55
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-OALUTQOASA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor using [3H](+)-pentazocine in guinea pig brain homogenates
Measurement: Ki = 427 nM (pChEMBL 6.369999885559082)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(COC5CCOCC5)CC4)nn3)cc(-c3cccc(Br)c3)c12
InChIKey: SLAIUHSQBNDJEU-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 576.5, ALogP 4.91, HBA 9, HBD 1, PSA 112.17, QED 0.34
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC5(CC4)COCO5)nc3)cc(-c3cccc(Br)c3)c12
InChIKey: FLRSHKTUSYIIPX-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 519.4, ALogP 4.44, HBA 8, HBD 1, PSA 99.28, QED 0.42
Compound (SMILES): COc1ccc([C@@H]2c3nc(CCC(=O)O)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: QZLAMPMKCJHEKL-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 461.47, ALogP 3.81, HBA 6, HBD 2, PSA 115.18, QED 0.55
Compound (SMILES): CCc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: BWSMAMUETYWTOR-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 313.45, ALogP 4.39, HBA 4, HBD 2, PSA 62.76, QED 0.55
Compound (SMILES): Cc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: XLCRTBWSBCRRAX-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 299.42, ALogP 4.13, HBA 4, HBD 2, PSA 62.76, QED 0.56
Compound (SMILES): CS(=O)(=O)c1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: RXDJGNGQMFXKIN-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki > 28000 nM (pChEMBL 4.552999973297119)
Descriptors: MW 363.49, ALogP 3.23, HBA 6, HBD 2, PSA 96.9, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1
InChIKey: WZYKLQAQVKMEFW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 443.49, ALogP 2.04, HBA 9, HBD 4, PSA 193.15, QED 0.31
Compound (SMILES): c1ccc(CNc2ncnc3ccccc23)cc1
InChIKey: FVWANTDQRFSCAL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor from A431 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 235.29, ALogP 3.24, HBA 3, HBD 1, PSA 37.81, QED 0.76
Compound (SMILES): CON=C1CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)nn2)CC1
InChIKey: YDNAGVORWODDOG-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 18.8 nM (pChEMBL 7.730000019073486)
Descriptors: MW 505.38, ALogP 4.1, HBA 9, HBD 1, PSA 115.3, QED 0.41
Compound (SMILES): O=C1Nc2cc(Cl)ccc2CC1[N+](=O)[O-]
InChIKey: JXGOSNKBNBJAGV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards NMDA receptor to displace [3H]L-689,560 from rat cortical membranes
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 226.62, ALogP 1.48, HBA 3, HBD 1, PSA 72.24, QED 0.58
Compound (SMILES): N=C(N)c1cccc(N2CCCCN(C3CCN(S(=O)(=O)Cc4ccccc4)CC3)C2=O)c1.O=C(O)C(F)(F)F
InChIKey: XCJCUQXWELAXMD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor Xa
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 469.61, ALogP 2.99, HBA 4, HBD 2, PSA 110.8, QED 0.5
Compound (SMILES): N=C(N)c1cc(-c2nc(-c3ccccc3)cs2)c(C(F)(F)F)s1
InChIKey: GKUYYNVTYLAIMJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 353.39, ALogP 4.84, HBA 4, HBD 2, PSA 62.76, QED 0.52
Compound (SMILES): COc1sc(C(=N)N)cc1-c1nc(-c2ccccc2)cs1
InChIKey: FKVQTJUISLOOJP-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of Human kidney cell urokinase
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 315.42, ALogP 3.83, HBA 5, HBD 2, PSA 71.99, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2c3nc(CCCO)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: JOMWRKGBRATICM-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 447.49, ALogP 3.72, HBA 6, HBD 2, PSA 98.11, QED 0.57
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2CCc2ccccc2)c1
InChIKey: IBMYPZNNBNFMQV-URLMMPGGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 477.65, ALogP 6.25, HBA 3, HBD 1, PSA 45.23, QED 0.34
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C3OCCO3)cc2)c([N+](=O)[O-])c1
InChIKey: QXVXOUIRQQOBDX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 436.47, ALogP 3.44, HBA 9, HBD 3, PSA 151.45, QED 0.37
Compound (SMILES): CCO[C@H]1CN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)nn2)C[C@H]1OCC
InChIKey: GMASAALAZJGHIP-OYRHEFFESA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 536.43, ALogP 4.12, HBA 9, HBD 1, PSA 112.17, QED 0.37
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2CC2CCCCC2)c1
InChIKey: CPKCVXZPCSJVIT-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 469.67, ALogP 6.59, HBA 3, HBD 1, PSA 45.23, QED 0.44
Compound (SMILES): CC(=O)C1(c2ccccc2)CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)CC1
InChIKey: ZAYFPTBDAVMYMR-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 533.5, ALogP 7.23, HBA 3, HBD 0, PSA 42.31, QED 0.26
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: IQJMZJZSQJQNCF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 505.49, ALogP 7.57, HBA 2, HBD 0, PSA 25.24, QED 0.27
Compound (SMILES): CC1(C)CCC(C)(C)c2c1cc(C(=O)Nc1ccc(C(=O)O)c(F)c1)c(O)c2Br
InChIKey: DSUOXYMLVNTNHY-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Binding affinity for baculovirus-expressed Retinoic acid receptor RAR alpha
Measurement: Kd = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 464.33, ALogP 5.59, HBA 3, HBD 3, PSA 86.63, QED 0.55
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cnn(C)c2)cs1
InChIKey: UKRDCKLHMBNNHS-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 335.48, ALogP 3.28, HBA 7, HBD 2, PSA 80.58, QED 0.44
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1
InChIKey: WAUZDXGKLHLLSG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 435.49, ALogP 2.77, HBA 8, HBD 3, PSA 153.3, QED 0.38
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2cccc3ccccc23)c1
InChIKey: BINXDUAGTLDZSD-IOWSJCHKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 513.69, ALogP 7.01, HBA 3, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc3ccccc3c2)c1
InChIKey: LEKNVQXTSOHTEK-AJQTZOPKSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 513.69, ALogP 7.01, HBA 3, HBD 1, PSA 45.23, QED 0.27
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(Cc3ccccc3)C(=O)C2)c2cc(Cl)ccc21
InChIKey: PHEANDAKVLVTIQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 520.46, ALogP 5.96, HBA 3, HBD 0, PSA 45.55, QED 0.32
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(CC(=O)Nc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: RVQWQAUTXDWGGP-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 549.5, ALogP 5.87, HBA 4, HBD 1, PSA 57.58, QED 0.31
Compound (SMILES): CN(C(=O)CN1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)CC1)c1ccccc1
InChIKey: LXOXPXPXXNMFSY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 563.53, ALogP 5.89, HBA 4, HBD 0, PSA 48.79, QED 0.28
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: XCCNMGMMSHQXLV-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 605.83, ALogP 7.88, HBA 3, HBD 4, PSA 98.91, QED 0.16
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNCCc2ccccc2)ccc1O
InChIKey: YATJOMSHWYLCFR-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 350.44, ALogP 1.63, HBA 5, HBD 4, PSA 98.66, QED 0.43
Compound (SMILES): NCCCNCCCN=C(N)N
InChIKey: JZMIFVCXIVAXQM-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 173.26, ALogP -1.41, HBA 3, HBD 4, PSA 102.45, QED 0.22
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCC(F)(Cc3ccccc3)CC2)c2cc(Cl)ccc21
InChIKey: UQLFYLGMIUQTMF-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.55 nM (pChEMBL 9.260000228881836)
Descriptors: MW 523.48, ALogP 7.66, HBA 2, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): C=CCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: XBXKAPLYGJALOL-CCDWMCETSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 443.5, ALogP 4.92, HBA 5, HBD 1, PSA 77.88, QED 0.52
Compound (SMILES): CCCCCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: FHOLSLVTQPRBKJ-KKUQBAQOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 459.54, ALogP 5.53, HBA 5, HBD 1, PSA 77.88, QED 0.45
Compound (SMILES): COc1ccc([C@@H]2c3nc(N4CCCC4)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: HAIMYEQNXQUSSG-CCDWMCETSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 458.51, ALogP 4.4, HBA 6, HBD 1, PSA 81.12, QED 0.61
Compound (SMILES): COC(=O)COc1ccc(CCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: VQPXWWJGBZIGAX-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 438.5, ALogP 1.18, HBA 8, HBD 4, PSA 134.19, QED 0.23
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: YLNLGHQMRMWPSK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 422.45, ALogP 3.11, HBA 8, HBD 3, PSA 161.5, QED 0.38
Compound (SMILES): O=C(NC1CCCCC1)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: YCMAYORWZXSSKF-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 527.71, ALogP 5.44, HBA 3, HBD 4, PSA 98.91, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc(Cl)cc2)c1
InChIKey: ZMPABVVPVGDMMD-WUFINQPMSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 498.07, ALogP 6.51, HBA 3, HBD 1, PSA 45.23, QED 0.33
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)c2ccc(F)cc2)ccc1O
InChIKey: KZONKMZNBDBPBW-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 836 nM (pChEMBL 6.079999923706055)
Descriptors: MW 444.53, ALogP 3.51, HBA 5, HBD 4, PSA 98.66, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2c3nc(N(C)C(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: OYGNCRBWGRCEDM-CCDWMCETSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 460.53, ALogP 4.64, HBA 6, HBD 1, PSA 81.12, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2c3nc(NC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: WQULYHKGCLHTBZ-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 446.5, ALogP 4.62, HBA 6, HBD 2, PSA 89.91, QED 0.57
Compound (SMILES): CCCNc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: YGGFLIPTDYLEIC-KMDXXIMOSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 446.5, ALogP 4.62, HBA 6, HBD 2, PSA 89.91, QED 0.55
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(C)Cc2ccc(C3=NC(C)(C)CO3)cc2)c([N+](=O)[O-])c1
InChIKey: WILIJFNSVIDRNY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against Dihydrofolate reductase from rat liver was evaluated using 90 uM dihydrofolic acid as substrate
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 475.55, ALogP 3.97, HBA 9, HBD 2, PSA 145.79, QED 0.39
Compound (SMILES): Cn1c(-c2ccc(Cl)cc2)c(CCC(=O)N2CCN(C3CCCCC3)CC2)c2cc(Cl)ccc21
InChIKey: BDUFSRWYMLBPMN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Ability to displace [125I]-labeled substance P from human cloned Tachykinin receptor 1 in CHO cells.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 498.5, ALogP 6.56, HBA 3, HBD 0, PSA 28.48, QED 0.4
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCCCC(=O)NCCO
InChIKey: FMVHVRYFQIXOAF-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Compound was evaluated for its binding affinity towards Cannabinoid receptor 1 [Inactive form(R) of CB1 receptor]
Measurement: Ki = 34.4 nM (pChEMBL 7.460000038146973)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): COc1ccc([C@@H]2c3nc(CC(C)C)ccc3[C@H](c3ccc4c(c3)OCO4)[C@H]2C(=O)O)cc1
InChIKey: BFGUYLRYXCFHGG-CCDWMCETSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibitory activity against I-labeled ET-1 binding to Endothelin A receptor
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 445.52, ALogP 5, HBA 5, HBD 1, PSA 77.88, QED 0.58
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2(C(=O)NCC3(c4ccccn4)CCCCC3)CCc3[nH]c4ccccc4c3C2)c1
InChIKey: SXYUELGERBZRSW-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 563.7, ALogP 5.83, HBA 4, HBD 4, PSA 115.98, QED 0.21
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: BPCFMFDDQQKBBY-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 3040 nM (pChEMBL 5.519999980926514)
Descriptors: MW 605.66, ALogP 6.53, HBA 4, HBD 4, PSA 108.14, QED 0.19
Compound (SMILES): Cc1cccc(C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: CILYWPVHRFRVQX-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Affinity of [125I][D-Tyr0]-NMB to human Neuromedin B receptor expressed in HEK293 cells
Measurement: IC50 = 5490 nM (pChEMBL 5.260000228881836)
Descriptors: MW 549.72, ALogP 6.25, HBA 3, HBD 4, PSA 98.91, QED 0.23
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1ncc(-c2ccccc2)s1
InChIKey: BBOOVCSXOALWHH-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 331.49, ALogP 4.54, HBA 5, HBD 2, PSA 62.76, QED 0.42
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(CC(N)=O)cc2)ccc1O
InChIKey: BPCMUCQPFCDFRH-QPPBQGQZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 483.59, ALogP 2.4, HBA 6, HBD 5, PSA 141.75, QED 0.27
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(C(N)=O)cc2)ccc1O
InChIKey: DERQWQNNZHXXOL-OFNKIYASSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 469.56, ALogP 2.47, HBA 6, HBD 5, PSA 141.75, QED 0.29
Compound (SMILES): O=[N+]([O-])c1cc([N+](=O)[O-])c2nc(O)c(O)nc2c1
InChIKey: YUVRBZPHIDJESL-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of [3H]L-689,560 at NMDA receptor.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 252.14, ALogP 0.86, HBA 8, HBD 2, PSA 152.52, QED 0.59
Compound (SMILES): CCCCCC(Cc1ccccc1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: TTXUYTXVESVGKP-UHFFFAOYSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity against CHO cells transfected with human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 420.58, ALogP 3.58, HBA 5, HBD 4, PSA 98.66, QED 0.31
Compound (SMILES): CC[C@H](C1=CC(=O)OC1)[C@@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O
InChIKey: RXAQOPSWCQZTHW-CIUKUSSFSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 374.52, ALogP 4.06, HBA 4, HBD 1, PSA 63.6, QED 0.76
Compound (SMILES): CC[C@H](/C=C/C(=O)OCCN(C)C)[C@@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O
InChIKey: IJRWRMFNPYXLPH-ACVHBDGZSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 433.63, ALogP 4.24, HBA 5, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): COc1cc(C)c(/C=C/C(C)=C/C=C/C(C)=C/C(=O)O)c(C)c1C
InChIKey: IHUNBGSDBOWDMA-AQFIFDHZSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 326.44, ALogP 5.17, HBA 2, HBD 1, PSA 46.53, QED 0.58
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CCC(=O)OCc2ccccc2)C(=O)N2CCC(C(=O)Nc3ccccc3)CC2)c1
InChIKey: CMUWMWYXXQZCFH-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 556.66, ALogP 4.89, HBA 5, HBD 3, PSA 116.84, QED 0.31
Compound (SMILES): CCC[C@@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIKey: QXMSHRAINFQLIJ-MUMRKEEXSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 475.64, ALogP 3.45, HBA 6, HBD 4, PSA 108.39, QED 0.39
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](CC(=O)OCc2ccccc2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: CMYMFJIRDMYHDJ-HHHXNRCGSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 527.62, ALogP 4.74, HBA 5, HBD 2, PSA 104.81, QED 0.31
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: DAUUZSKSPGDQHF-MUUNZHRXSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 508.62, ALogP 5.33, HBA 3, HBD 3, PSA 94.3, QED 0.29
Compound (SMILES): COc1ccc(CNC(=O)Nc2cccc3cnccc23)cc1
InChIKey: CKGCGYOETJILON-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 307.35, ALogP 3.57, HBA 3, HBD 2, PSA 63.25, QED 0.77
Compound (SMILES): CC(=O)Nc1cccc(-c2ccc(CC(NC(=O)C3(NC(=O)[C@@H](S)C(C)C)CCCC3)C(=O)O)cn2)c1
InChIKey: NSEJZAIHKRDRQH-WCSIJFPASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 526.66, ALogP 3.2, HBA 6, HBD 5, PSA 137.49, QED 0.3
Compound (SMILES): CC(C)(C)OC(=O)NCCC(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1
InChIKey: FYUBNZFGLOQDBB-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 471.6, ALogP 3.25, HBA 6, HBD 1, PSA 88.18, QED 0.42
Compound (SMILES): CC(C)(C)CC(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1
InChIKey: MWOKDKFZCLUNEF-PMACEKPBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 398.55, ALogP 3.77, HBA 4, HBD 0, PSA 49.85, QED 0.49
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2c2ccccc2)c1
InChIKey: VJUXBLWRJQYXEJ-WNJJXGMVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against NK1 receptor by displacement of [3H]SP from bovine retina membranes
Measurement: IC50 = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 449.6, ALogP 5.99, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: KWSRPMWFUYDWFC-DLBZAZTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H]-(+)-3-PPP binding to sigma of guinea pig brain
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 355.31, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(CCc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: SRRUPDPTTGLICG-MOPGFXCFSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 355.35, ALogP 4.87, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): Cc1cc(O)cc(C)c1C(C)C(NC(=O)OC(C)(C)C)C(=O)N1Cc2ccccc2C[C@H]1C(=O)OCc1ccccc1
InChIKey: GRLHRVKEPJNPBL-IGIYDSRNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: The compound was evaluated for the binding affinity towards delta-opioid receptor by displacement of [3H]p-CI-DPDPE radioligand from mouse vas deferens
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 572.7, ALogP 5.7, HBA 6, HBD 2, PSA 105.17, QED 0.35
Compound (SMILES): CCC[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIKey: QXMSHRAINFQLIJ-GGYWPGCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 475.64, ALogP 3.45, HBA 6, HBD 4, PSA 108.39, QED 0.39
Compound (SMILES): CCC(C)c1ccc(NC(=N)Nc2ccc(C(C)CC)cc2)cc1.CS(=O)(=O)O
InChIKey: SPKRZSNWYUBKEC-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 323.48, ALogP 6.17, HBA 1, HBD 3, PSA 47.91, QED 0.44
Compound (SMILES): O=C(NCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: JSTADUOTLJDMEX-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 361.32, ALogP 4.46, HBA 3, HBD 2, PSA 63.25, QED 0.72
Compound (SMILES): O=C(CBr)c1cccc2ccccc12
InChIKey: OQLCVXVVASQZLX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 249.11, ALogP 3.42, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): O=C(CBr)c1ccc2ccccc2c1
InChIKey: YHXHHGDUANVQHE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 249.11, ALogP 3.42, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC(C)C[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIKey: ZNGXLYHLOLWISP-ANYOKISRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 489.66, ALogP 3.7, HBA 6, HBD 4, PSA 108.39, QED 0.38
Compound (SMILES): Nc1ncnc2nc(-c3ccc(N4CCC(=NOC5CCOCC5)CC4)nn3)cc(-c3cccc(Br)c3)c12
InChIKey: JVEQGRUHBGDFNY-UHFFFAOYSA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 575.47, ALogP 4.65, HBA 10, HBD 1, PSA 124.53, QED 0.34
Compound (SMILES): CS(=O)(=O)O.c1ccc(NC2=NCCN2c2ccccc2)cc1
InChIKey: VLNZIJSXFCDARL-UHFFFAOYSA-N
Target: Sodium channel protein type 2 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: P04775
Assay: In vitro inhibition of [14C]- guanidinium influx in Chinese hamster ovary (CHO) cells expressing rat brain sodium channel type IIA (CNaIIA-1)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 237.31, ALogP 2.97, HBA 3, HBD 1, PSA 27.63, QED 0.87
Compound (SMILES): O=C(c1ccc(OCCCN2C[C@@H]3C[C@H]2CN3S(=O)(=O)c2ccccc2)cc1)C1CC1
InChIKey: VTEVXXNMGHFODV-SFTDATJTSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 440.57, ALogP 3.2, HBA 5, HBD 0, PSA 66.92, QED 0.44
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: KWSRPMWFUYDWFC-SJORKVTESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for the inhibitory activity against Sigma opioid receptor by using [3H](+)-3-PPP as radioligand in guinea pig brain
Measurement: Ki = 11.2 nM (pChEMBL 7.949999809265137)
Descriptors: MW 355.31, ALogP 4.06, HBA 2, HBD 1, PSA 32.34, QED 0.88
Compound (SMILES): CN(Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: XCOGIMDBQHELKZ-ZWKOTPCHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Compound was tested for the inhibitory activity against Sigma opioid receptor by using [3H](+)-3-PPP as radioligand in guinea pig brain
Measurement: Ki = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 341.33, ALogP 4.83, HBA 2, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): CCc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: JGRFHTWWWXEAHZ-QFIPXVFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 456.61, ALogP 3.66, HBA 5, HBD 1, PSA 75.71, QED 0.41
Compound (SMILES): CC(C)[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIKey: PESRIAJACJCNSF-GGYWPGCISA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.64, ALogP 3.31, HBA 6, HBD 4, PSA 108.39, QED 0.42
Compound (SMILES): CCCC[C@H](S)C(=O)NC1(C(=O)NC(Cc2ccc(-c3ccsc3)nc2)C(=O)O)CCCC1
InChIKey: FLYBPKUINQCIHV-ANYOKISRSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 489.66, ALogP 3.84, HBA 6, HBD 4, PSA 108.39, QED 0.36
Compound (SMILES): CC(=O)c1ccc(OCCCN2CC[C@H](NS(=O)(=O)c3ccc(C#N)cc3)C2)cc1
InChIKey: DIEXZKWJXAPYGJ-FQEVSTJZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 427.53, ALogP 2.58, HBA 6, HBD 1, PSA 99.5, QED 0.49
Compound (SMILES): N=C(N)NCCCCSCCCNC(=N)N
InChIKey: XURRNBSODMWJJF-UHFFFAOYSA-N
Target: Deoxyhypusine synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6AY53
Assay: In vitro IC50 value by measuring the inhibition of deoxyhypusine synthase.
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 246.38, ALogP -0.14, HBA 3, HBD 6, PSA 123.8, QED 0.19
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)N(C)C)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: QXNYTXXTVJREMH-JOCHJYFZSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.57, ALogP 3.3, HBA 5, HBD 2, PSA 108.05, QED 0.59
Compound (SMILES): O=C(NCCc1ccc(OC(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: YHSHJMCQJBIORT-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 375.35, ALogP 4.5, HBA 3, HBD 2, PSA 63.25, QED 0.69
Compound (SMILES): Cc1cccc(NC(=O)N[C@H](COC(=O)N2CCOCC2)C(=O)N2CCC(C(=O)c3ccccc3)CC2)c1
InChIKey: CLFXXEFAURLAMH-XMMPIXPASA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibitory activity towards binding of [125I]Bolton-Hunter-CCK-8 to CCKB receptor in guinea pig cortical tissue
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 522.6, ALogP 3.08, HBA 6, HBD 2, PSA 117.28, QED 0.54
Compound (SMILES): O=C(CBr)c1ccc([N+](=O)[O-])cc1
InChIKey: MBUPVGIGAMCMBT-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibitory activity against glycogen synthase kinase-3 (GSK-3beta).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 244.04, ALogP 2.17, HBA 3, HBD 0, PSA 60.21, QED 0.35
Compound (SMILES): O=C(CBr)c1ccc(C(F)(F)F)cc1
InChIKey: HEMROKPXTCOASZ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Dissociation constant towards Protein-tyrosine phosphatase 1B receptor-inhibitor complex was determined using PNP as substrate
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 267.04, ALogP 3.28, HBA 1, HBD 0, PSA 17.07, QED 0.59
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: KHDAVOLOCJPTBA-RGPQWKQSSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured on opioid receptor kappa 1
Measurement: Ki = 0.322 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1389.72
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IZLSXTHBMFBNRN-DJQAJQEISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured on opioid receptor kappa 1
Measurement: Ki = 3.49 nM (pChEMBL 8.460000038146973)
Descriptors: MW 1537.88
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNOC(=O)CCc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: IREKKNMJTCBISB-FQLQCWLDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity was measured on opioid receptor kappa 1
Measurement: Ki = 30.7 nM (pChEMBL 7.510000228881836)
Descriptors: MW 1362.65
Compound (SMILES): O=C(O)C(Cc1ccc(-c2ccsc2)nc1)NC(=O)C1(NC(=O)[C@@H](S)CC2CCCCC2)CCCC1
InChIKey: SRCXNJMRCQLQHK-WCSIJFPASA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition of Endothelin-converting enzyme 1.
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 529.73, ALogP 4.62, HBA 6, HBD 4, PSA 108.39, QED 0.34
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(C#N)cc2)ccc1O
InChIKey: HFITYLFCKGJHCX-QPPBQGQZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity to CHO cells expressing the cloned human beta-3 adrenergic receptor in the presence of [125I]iodocyanopindolol
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 451.55, ALogP 3.24, HBA 6, HBD 4, PSA 122.45, QED 0.37
Compound (SMILES): CC[C@@H](/C=C/C(=O)OCCN(C)C)[C@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O
InChIKey: IJRWRMFNPYXLPH-XQKHLHLKSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Compound was evaluated for its ability to inhibit the specific [3H]-ouabain binding to dog kidney Na+/K+ ATPase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 433.63, ALogP 4.24, HBA 5, HBD 1, PSA 66.84, QED 0.48
Compound (SMILES): O=C(NCc1ccc(C(F)(F)F)cc1)Nc1cccc2cnccc12
InChIKey: SJGVXVZUSQLLJB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 345.32, ALogP 4.58, HBA 2, HBD 2, PSA 54.02, QED 0.73
Compound (SMILES): O=C(NCc1ccc(Cl)c(Cl)c1)Nc1cccc2cnccc12
InChIKey: FPXVGKUJIUMJOK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Binding affinity towards human vanilloid receptor subtype 1 expressed in HEK293 cell membrane using [3H]-RTX as radioligand.
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 346.22, ALogP 4.86, HBA 2, HBD 2, PSA 54.02, QED 0.71
Compound (SMILES): CCS(=O)(=O)N1C[C@@H]2C[C@H]1CN2CCCOc1ccc(C(=O)C2CC2)cc1
InChIKey: QTVBXBDQOCUNEN-ROUUACIJSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 392.52, ALogP 2.16, HBA 5, HBD 0, PSA 66.92, QED 0.48
Compound (SMILES): Cn1cnc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
InChIKey: NJOYBVVACVXAAZ-SFHVURJKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 432.55, ALogP 1.83, HBA 7, HBD 1, PSA 93.53, QED 0.45
Compound (SMILES): Cc1cccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)c1
InChIKey: QAPJOZONDSMYPF-NRFANRHFSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity against rat histamine H3 receptor
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 442.58, ALogP 3.41, HBA 5, HBD 1, PSA 75.71, QED 0.45