lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCNC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: DQEPMDWNMZRPMH-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 473.62, ALogP 4.13, HBA 3, HBD 4, PSA 98.91, QED 0.43
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: PCYFGGBXPASOJI-OFNKIYASSA-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 486.59, ALogP 3.39, HBA 7, HBD 4, PSA 117.12, QED 0.31
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2ccc(C(=O)O)cc2)ccc1O
InChIKey: HBBDVXPPYOLOKQ-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 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 470.55, ALogP 3.07, HBA 6, HBD 5, PSA 135.96, QED 0.29
Compound (SMILES): O=C(NO)C1(C(=O)NCCCc2ccccc2)Cc2ccccc2-c2ccccc2C1
InChIKey: XPBUDXXBELHNNP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 414.51, ALogP 3.69, HBA 3, HBD 3, PSA 78.43, QED 0.25
Compound (SMILES): O=C(NO)C1(C(=O)NCCCc2ccccc2)Cc2ccccc2C1
InChIKey: YTRVZNHAMCBMCT-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 338.41, ALogP 2.03, HBA 3, HBD 3, PSA 78.43, QED 0.33
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc(C(F)(F)F)cc2)c1
InChIKey: CIXKPLGEAAADPG-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 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 531.62, ALogP 6.88, HBA 3, HBD 1, PSA 45.23, QED 0.3
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CC[C@H](NCc3ccnc4ccccc34)C[C@H]2Cc2ccc([N+](=O)[O-])cc2)c1
InChIKey: LOVQLZWXVWBLPD-XTEPFMGCSA-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 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 508.62, ALogP 5.77, HBA 5, HBD 1, PSA 88.37, QED 0.25
Compound (SMILES): CCOC(=O)c1c[nH]c(/C=C2/C(=O)Nc3ccccc32)c1C
InChIKey: FRFBYLIZAQERFO-XYOKQWHBSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 296.33, ALogP 2.99, HBA 3, HBD 2, PSA 71.19, QED 0.68
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)C2CCCCC2)ccc1O
InChIKey: UCWYEMSGRCWGMV-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 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 432.59, ALogP 3.58, HBA 5, HBD 4, PSA 98.66, QED 0.45
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(CCCCCO)Cc2ccccc2)ccc1O
InChIKey: JUHZUCWXDYDXTC-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 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 436.57, ALogP 2.55, HBA 6, HBD 5, PSA 118.89, QED 0.24
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc(-c4ccccc4)cc3)[nH]c2n1
InChIKey: YPGQTZCJPULNJI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 30100 nM (pChEMBL 4.519999980926514)
Descriptors: MW 302.34, ALogP 2.85, HBA 5, HBD 3, PSA 106.5, QED 0.53
Compound (SMILES): COc1cc(-c2nc3[nH]c(N)nc(N)c-3n2)c([N+](=O)[O-])cc1OC
InChIKey: RODHWFQOANIJGV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 331.29, ALogP 1.06, HBA 9, HBD 3, PSA 168.1, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)c([N+](=O)[O-])c1
InChIKey: SAJSMJSGTQPZFL-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 537.53, ALogP 2.44, HBA 10, HBD 6, PSA 236.69, QED 0.14
Compound (SMILES): CCOC(=O)CCC(NC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3CC)cc2[N+](=O)[O-])cc1)C(=O)OCC
InChIKey: QHQRTRHLFGXTBK-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 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 593.64, ALogP 3.4, HBA 12, HBD 4, PSA 214.69, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C1=NC(=O)C2C=CC=CC2=N1
InChIKey: CYOWWXVXUCBAPM-MWWJCJHHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 560.66, ALogP 0.04, HBA 7, HBD 4, PSA 184.7, QED 0.16
Compound (SMILES): COc1ccc(CNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: KVSWBZOFZZMYIO-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 = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 366.44, ALogP 1.6, HBA 6, HBD 4, PSA 107.89, QED 0.53
Compound (SMILES): O=C(Nc1ccc([N+](=O)[O-])cc1)NC1(C(=O)NCCc2ccccn2)CCc2[nH]c3ccccc3c2C1
InChIKey: ASPCKHQVRZRSAQ-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 498.54, ALogP 3.88, HBA 5, HBD 4, PSA 142.05, QED 0.23
Compound (SMILES): CCOCc1ccc2c(n1)[C@@H](c1ccc(OC)cc1)[C@H](C(=O)O)[C@H]2c1ccc2c(c1)OCO2
InChIKey: ILKUULNNGMUWFG-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 = 0.51 nM (pChEMBL 9.289999961853027)
Descriptors: MW 447.49, ALogP 4.33, HBA 6, HBD 1, PSA 87.11, QED 0.58
Compound (SMILES): CC(Cc1ccccc1)(C(=O)NO)C(=O)NCCc1ccccc1
InChIKey: AZWBRVJQJIHTAP-UHFFFAOYSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 326.4, ALogP 2.1, HBA 3, HBD 3, PSA 78.43, QED 0.41
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccc(Cl)cc3)CC2)CCc2[nH]c3ccccc3c2C1
InChIKey: JLMMTJIRJIJPSW-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 > 10000 nM (pChEMBL 5)
Descriptors: MW 597.2, ALogP 7.97, HBA 2, HBD 4, PSA 86.02, QED 0.17
Compound (SMILES): COc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(OC)cc2)cc1
InChIKey: NKXLKYUWDGYVFN-QHCPKHFHSA-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 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 472.56, ALogP 3.19, HBA 7, HBD 4, PSA 117.12, QED 0.33
Compound (SMILES): COc1cccc(C[C@@H]2C[C@@H](NCc3ccnc4ccccc34)CCN2C(=O)c2cc(C)cc(C)c2)c1
InChIKey: NVECYGFDAQIJIV-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 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 493.65, ALogP 5.87, HBA 4, HBD 1, PSA 54.46, QED 0.35
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccc(Cl)cc2)(c2ccccc2)c2ccccc2)n1
InChIKey: PMUCOFCFESYTCH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 503, ALogP 5.78, HBA 5, HBD 1, PSA 81.54, QED 0.3
Compound (SMILES): CCCN(CCC)CC1CCc2sccc2C1
InChIKey: AFLPJFUVXSSHKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki = 2037 nM (pChEMBL 5.690000057220459)
Descriptors: MW 251.44, ALogP 3.98, HBA 2, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3cc(F)ccc32)[nH]1
InChIKey: LIRKGVXMEOVEPG-KPKJPENVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 256.28, ALogP 3.26, HBA 1, HBD 2, PSA 44.89, QED 0.76
Compound (SMILES): Cc1cc(C)c(/C=C2/C(=O)Nc3ccccc32)[nH]1
InChIKey: WUWDLXZGHZSWQZ-XYOKQWHBSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): Cc1c[nH]c(/C=C2/C(=O)Nc3ccccc32)c1C
InChIKey: RSEXIUPHAVGKPO-KPKJPENVSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P35918
Assay: Inhibitory activity against vascular endothelial growth factor receptor 2 (FLK1)
Measurement: IC50 = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 238.29, ALogP 3.12, HBA 1, HBD 2, PSA 44.89, QED 0.74
Compound (SMILES): CCC(=O)N(c1ccccc1)C1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)CC1
InChIKey: NJKXHTQTTWERON-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 = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 562.54, ALogP 7.52, HBA 3, HBD 0, PSA 45.55, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC(c2ccccc2)c2ccccc2)ccc1O
InChIKey: NCBCVQGDGGETAS-NRFANRHFSA-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 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 412.51, ALogP 3.18, HBA 5, HBD 4, PSA 98.66, QED 0.43
Compound (SMILES): COc1ccc([C@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: PCYFGGBXPASOJI-REWPJTCUSA-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 486.59, ALogP 3.39, HBA 7, HBD 4, PSA 117.12, QED 0.31
Compound (SMILES): C[C@@H](Nc1[nH]cnc2nc(-c3ccccc3)cc1-2)c1ccccc1
InChIKey: ZAKMPELDDUIRHT-CQSZACIVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-induced Tyrosine phosphorylation in A431 cells expressing EGF-R
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 314.39, ALogP 4.75, HBA 3, HBD 2, PSA 53.6, QED 0.57
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNCc2ccccc2)ccc1O
InChIKey: KXEHRNNYTAIYMN-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 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 336.41, ALogP 1.59, HBA 5, HBD 4, PSA 98.66, QED 0.58
Compound (SMILES): COc1cc(-c2nc3c(N)nc(N)nc3[nH]2)cc(OC)c1O
InChIKey: TWOVCAQBEASXFN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 68000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 302.29, ALogP 0.91, HBA 8, HBD 4, PSA 145.19, QED 0.56
Compound (SMILES): COc1ccc(CCNCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1OC
InChIKey: TXCCDXDIUFVUKV-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 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 410.49, ALogP 1.65, HBA 7, HBD 4, PSA 117.12, QED 0.35
Compound (SMILES): Cc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1C
InChIKey: CGQZKFYVAINFRN-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 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 454.59, ALogP 3.99, HBA 5, HBD 4, PSA 98.66, QED 0.37
Compound (SMILES): CCOc1ccc(CCOC(c2ccccc2)(c2ccccc2)C(Oc2nc(C)cc(C)n2)C(=O)O)cc1OC
InChIKey: WUNUEBZYLIUGHH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 3.13 nM (pChEMBL 8.5)
Descriptors: MW 542.63, ALogP 5.54, HBA 7, HBD 1, PSA 100, QED 0.24
Compound (SMILES): Cc1cn(C/C=C\CNCc2ccccc2)c(=O)[nH]c1=O
InChIKey: QCTWDAAEJLJTGP-WAYWQWQTSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by human Thymidine Kinase 2
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 285.35, ALogP 1.19, HBA 4, HBD 2, PSA 66.89, QED 0.62
Compound (SMILES): Cc1cn(C/C=C\CNC(=O)C(c2ccccc2)c2ccccc2)c(=O)[nH]c1=O
InChIKey: NDILRUMMGDBGQL-HJWRWDBZSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by human Thymidine Kinase 2
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 389.45, ALogP 2.35, HBA 4, HBD 2, PSA 83.96, QED 0.61
Compound (SMILES): c1cc2c(s1)CCC1NCCOC21
InChIKey: SGHOLEWCWYFPCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity at human Dopamine receptor D2 expressed in CHO K1 cells was measured by its ability to displace [3H]- N-0437
Measurement: Ki > 4780 nM (pChEMBL 5.321000099182129)
Descriptors: MW 195.29, ALogP 1.72, HBA 3, HBD 1, PSA 21.26, QED 0.68
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1
InChIKey: GCFWRZGRJQMBPE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): CC(CNS(=O)(=O)C(C)C)c1ccc(NC(=O)c2ccccc2)cc1
InChIKey: SQLIWPPPMPRBNN-UHFFFAOYSA-N
Target: Glutamate receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P48058
Assay: Inhibition of GluR4 expressed in HEK293 cells
Measurement: EC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 360.48, ALogP 3.37, HBA 3, HBD 2, PSA 75.27, QED 0.79
Compound (SMILES): CC(C)[C@@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AMLYAMJWYAIXIA-JZJXAQOMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen
Measurement: IC50 = 0.58 nM (pChEMBL 9.239999771118164)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: GKCJWIJBOCWELM-JZJXAQOMSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCN=C(N)N)N(C)C1=O
InChIKey: HHDFZZZPZFQCII-NXWNEQKCSA-N
Target: Integrin alpha-V/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P06756
Assay: Inhibition of Vitronectin receptor (alpha V beta 3) binding to fibrinogen
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 588.67, ALogP -2.18, HBA 7, HBD 7, PSA 238.41, QED 0.09
Compound (SMILES): COc1ccccc1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3ccccc3c2C1
InChIKey: PGHBHIUFVLDHPT-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 = 8720 nM (pChEMBL 5.059999942779541)
Descriptors: MW 551.69, ALogP 5.64, HBA 4, HBD 4, PSA 108.14, QED 0.24
Compound (SMILES): Nc1nc(N)c2nc(-c3ccc4ccccc4c3)[nH]c2n1
InChIKey: YRISPDBQPSSHOF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 276.3, ALogP 2.34, HBA 5, HBD 3, PSA 106.5, QED 0.49
Compound (SMILES): Nc1nc(N)c2[nH]c(-c3ccncc3)nc2n1
InChIKey: FRFATUHEQSVWHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 227.23, ALogP 0.58, HBA 6, HBD 3, PSA 119.39, QED 0.56
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccc4ccccc4c3)[nH]c2n1
InChIKey: YFFHNJSASTWAQX-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 322.4, ALogP 2.96, HBA 6, HBD 3, PSA 106.5, QED 0.5
Compound (SMILES): COc1ccc(OC)c(NCc2nc3c(N)nc(N)nc3[nH]2)c1
InChIKey: LCKXCYYLUZCCMT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 315.34, ALogP 1.15, HBA 8, HBD 4, PSA 136.99, QED 0.55
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c(OC)n1
InChIKey: AACCKHROFFBPIY-KNQAVFIVSA-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 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 487.58, ALogP 2.78, HBA 8, HBD 4, PSA 130.01, QED 0.3
Compound (SMILES): COc1ccc([C@@H](Cc2ccccc2)NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)cn1
InChIKey: KZPQIMBGYMFIER-KNQAVFIVSA-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 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 457.55, ALogP 2.77, HBA 7, HBD 4, PSA 120.78, QED 0.35
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)N(C)C)cc2)c([N+](=O)[O-])c1
InChIKey: OQQSQRAGOQLDOR-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 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 435.49, ALogP 3.09, HBA 8, HBD 3, PSA 153.3, QED 0.38
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(N)=O)cc2)c([N+](=O)[O-])c1
InChIKey: GQAWDJWRYSLPGJ-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 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 407.43, ALogP 2.49, HBA 8, HBD 4, PSA 176.08, QED 0.34
Compound (SMILES): Cc1cn(C/C=C\CNC(=O)Cc2ccc(-c3ccccc3)cc2)c(=O)[nH]c1=O
InChIKey: NNHYUNNGFXOCDC-WAYWQWQTSA-N
Target: Thymidine kinase, cytosolic (SINGLE PROTEIN), Homo sapiens
UniProt: P04183
Assay: Inhibitory concentration on phosphorylation of [methyl-3H]-dTh by human Thymidine Kinase 2
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 389.46, ALogP 2.43, HBA 4, HBD 2, PSA 83.96, QED 0.61
Compound (SMILES): CCC(C)(C)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: ALPVVQDNPOPUTQ-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 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 316.42, ALogP 1.58, HBA 5, HBD 4, PSA 98.66, QED 0.57
Compound (SMILES): COc1cc(OC)c(-c2nc3c(N)nc(N)nc3[nH]2)cc1OC
InChIKey: RPTOJQVHIPKIRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): Nc1nc(N)c2[nH]c(-c3c(Cl)cccc3Cl)nc2n1
InChIKey: ZBIYAIOEBKNMQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.13, ALogP 2.49, HBA 5, HBD 3, PSA 106.5, QED 0.64
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC(c2ccc(F)cc2)c2ccc(F)cc2)ccc1O
InChIKey: BMXMIHXNOZCZMR-NRFANRHFSA-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 448.49, ALogP 3.45, HBA 5, HBD 4, PSA 98.66, QED 0.4
Compound (SMILES): Nc1nc(N)c2nc(C3c4ccccc4-c4ccccc43)[nH]c2n1
InChIKey: RCCHYDIYHWKCTL-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 314.35, ALogP 2.68, HBA 5, HBD 3, PSA 106.5, QED 0.44
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(C)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LXBNQBIAGUXBOS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 544.68, ALogP 5.15, HBA 10, HBD 1, PSA 97.46, QED 0.27
Compound (SMILES): CCOC(=O)C(C)N(O)C(=O)NCc1cccc(OC/C=C(\C)CCC=C(C)C)c1
InChIKey: OXLNDURKCYFFNR-QGOAFFKASA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 418.53, ALogP 4.61, HBA 5, HBD 2, PSA 88.1, QED 0.24
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)cc3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: LJLWBEHPUCOZAE-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 530.65, ALogP 4.84, HBA 10, HBD 1, PSA 97.46, QED 0.29
Compound (SMILES): CCOC(=O)CN(O)C(=O)NC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIKey: IQJNVJRDVSJNNU-OUBUNXTGSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 366.5, ALogP 4.37, HBA 4, HBD 2, PSA 78.87, QED 0.25
Compound (SMILES): CC(C)N(C(=O)CN1C(=O)C(C)(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)c1ccccc1
InChIKey: KGVUOYLXUHCWIO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity against human Cholecystokinin type A receptor in membrane preparation isolated from CHO-K1 cells stably transfected with cDNA of human CCK-A using [125I]-Bolton-Hunter CCK-8 as radioligand
Measurement: IC50 = 1318.26 nM (pChEMBL 5.880000114440918)
Descriptors: MW 575.67, ALogP 5.72, HBA 4, HBD 2, PSA 102.06, QED 0.28
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccc(C(=O)NC)cc2)c([N+](=O)[O-])c1
InChIKey: ABXCTLZECXQDFH-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 nM (pChEMBL 8.220000267028809)
Descriptors: MW 421.46, ALogP 2.75, HBA 8, HBD 4, PSA 162.09, QED 0.33
Compound (SMILES): Cc1cc(C)nc(OC(C(=O)O)C(OCCc2ccccc2)(c2ccccc2)c2ccccc2)n1
InChIKey: QWDHLTWAAVZDIR-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of [125I]-ET-1 (ETA assay) binding to human cloned Endothelin A receptor in CHO cells
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 468.55, ALogP 5.13, HBA 5, HBD 1, PSA 81.54, QED 0.35
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4ccccn4)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: QVYHMIGHIHBUPN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 562.1, ALogP 6.16, HBA 9, HBD 1, PSA 92.53, QED 0.23
Compound (SMILES): CCCc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1C
InChIKey: UTTJMTRSTYBLHR-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 377.56, ALogP 4.23, HBA 7, HBD 2, PSA 80.58, QED 0.38
Compound (SMILES): COc1cc(OC)cc(-c2nc3c(N)nc(N)nc3[nH]2)c1
InChIKey: CFTYJGDHKCKXBN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 286.3, ALogP 1.2, HBA 7, HBD 3, PSA 124.96, QED 0.66
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCCC1
InChIKey: YHAJJCOJWJKFSB-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 549.1, ALogP 6.26, HBA 9, HBD 1, PSA 88.23, QED 0.23
Compound (SMILES): CCOc1cc2ncc(C#N)c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c2cc1OCC
InChIKey: GVWXQEVWTJEGNA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 479.99, ALogP 6.19, HBA 8, HBD 1, PSA 84.99, QED 0.32
Compound (SMILES): COCc1ccc(C(NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)c2ccc(COC)cc2)cc1
InChIKey: GFZZBNMEORSAMA-VWLOTQADSA-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 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 500.62, ALogP 3.47, HBA 7, HBD 4, PSA 117.12, QED 0.28
Compound (SMILES): COc1ccc(-c2nc3[nH]c(N)nc(N)c-3n2)c2ccccc12
InChIKey: ROWVTKSVAKQZPC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 306.33, ALogP 2.3, HBA 6, HBD 3, PSA 115.73, QED 0.52
Compound (SMILES): COc1cc2c(Nc3ccc(Cc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: WRVROVCNQOIGQN-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 212 nM (pChEMBL 6.670000076293945)
Descriptors: MW 547.06, ALogP 4.94, HBA 9, HBD 1, PSA 97.46, QED 0.28
Compound (SMILES): [N-]=[N+]=Nc1ccc(C2=C(c3ccccc3)C(=O)OC2)cc1
InChIKey: APCWFZNDCFEDOA-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibition of ovine COX-2
Measurement: IC50 = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 277.28, ALogP 4.1, HBA 3, HBD 0, PSA 75.06, QED 0.37
Compound (SMILES): CCOC(=O)CN(O)C(=O)NCc1cccc(OC/C=C(\C)CCC=C(C)C)c1
InChIKey: QJHNVTSKEGJEPX-LDADJPATSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.51, ALogP 4.22, HBA 5, HBD 2, PSA 88.1, QED 0.25
Compound (SMILES): COc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1
InChIKey: VSZCPPJUXDZYLB-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 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 456.56, ALogP 3.38, HBA 6, HBD 4, PSA 107.89, QED 0.35
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2c(s1)CCCC2
InChIKey: PACZQPQCHDGDJM-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 553.73, ALogP 1.56, HBA 7, HBD 4, PSA 155.8, QED 0.13
Compound (SMILES): CC(C)=CCC/C(C)=C/CC/C(C)=C/CN(O)CC(=O)O
InChIKey: LWEBOKDTUMEFRC-XGGJEREUSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibitory activity against squalene synthase using rat liver microsomal assay
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 295.42, ALogP 4.18, HBA 3, HBD 2, PSA 60.77, QED 0.47
Compound (SMILES): COC(=O)CCCCC(Cc1ccccc1)NCC(O)c1ccc(O)c(NS(C)(=O)=O)c1
InChIKey: SAMMWGASWGWLGX-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 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 464.58, ALogP 2.73, HBA 7, HBD 4, PSA 124.96, QED 0.2
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)c2ccc3sccc3c2)ccc1O
InChIKey: LWCOXYXAWDASLT-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 482.63, ALogP 4.59, HBA 6, HBD 4, PSA 98.66, QED 0.26
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)c2ccncc2)ccc1O
InChIKey: OSOPVAHQCXJRQE-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 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 427.53, ALogP 2.77, HBA 6, HBD 4, PSA 111.55, QED 0.39
Compound (SMILES): CCc1ccc(C(Cc2ccccc2)NCC(O)c2ccc(O)c(NS(C)(=O)=O)c2)cc1CC
InChIKey: OWEBPOZOUHRVAW-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 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 482.65, ALogP 4.5, HBA 5, HBD 4, PSA 98.66, QED 0.3
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(N3CCNCC3)ccc12
InChIKey: LFNPFSAOGFSWNR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Binding affinity against adenosine A1 receptor in bovine cortical membranes using [3H]CHA as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 306.37, ALogP 2.41, HBA 5, HBD 2, PSA 61.28, QED 0.76
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(CCCCC(=O)O)Cc2ccccc2)ccc1O
InChIKey: ZPTJECASUVIKJM-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 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 450.56, ALogP 2.64, HBA 6, HBD 5, PSA 135.96, QED 0.23
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNCCc2ccc(OCC(=O)O)cc2)ccc1O
InChIKey: GYNIGZFGUDCHBW-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 424.48, ALogP 1.09, HBA 7, HBD 5, PSA 145.19, QED 0.27
Compound (SMILES): COc1ccc(-c2nc3c(N)nc(N)nc3[nH]2)c(OC)c1OC
InChIKey: PMHAERKHAISVTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 316.32, ALogP 1.21, HBA 8, HBD 3, PSA 134.19, QED 0.65
Compound (SMILES): CCCc1nn(C)cc1-c1csc(-c2cc(C(=N)N)sc2SC)n1
InChIKey: MRGUEOBABJOEPR-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 377.56, ALogP 4.23, HBA 7, HBD 2, PSA 80.58, QED 0.38
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC(Cc2ccccc2)c2ccc(OCc3ccccc3)cc2)ccc1O
InChIKey: SBNLECBRYJGBMG-MILIPEGGSA-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 532.66, ALogP 4.95, HBA 6, HBD 4, PSA 107.89, QED 0.19
Compound (SMILES): Cc1ccc(S(=O)(=O)N/C(N)=N\CCC[C@@H](NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)N(C)C(=O)OCc2ccccc2)C(O)c2nc3ccccc3s2)cc1
InChIKey: XDHZCIYLIIEAJR-KDCFFXEKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 840.04, ALogP 5.07, HBA 10, HBD 4, PSA 196.62, QED 0.06
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CCCCC2)CCc2[nH]c3cc(Br)ccc3c2C1
InChIKey: DJNZEMMTTDEZOB-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 = 2140 nM (pChEMBL 5.670000076293945)
Descriptors: MW 684.72, ALogP 8.64, HBA 3, HBD 4, PSA 98.91, QED 0.15
Compound (SMILES): COc1cc(NCc2nc3[nH]c(N)nc(N)c-3n2)cc(OC)c1OC
InChIKey: VOUIYXLUJHGZHZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 345.36, ALogP 1.11, HBA 9, HBD 4, PSA 146.22, QED 0.52
Compound (SMILES): Nc1nc(N)c2nc(Cc3ccccc3)[nH]c2n1
InChIKey: AFWYNOWVYKOMGZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 240.27, ALogP 1.11, HBA 5, HBD 3, PSA 106.5, QED 0.62
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4ncc(C)n4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: QYJMLYXMRRAGFX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 579.13, ALogP 5.81, HBA 10, HBD 1, PSA 97.46, QED 0.23
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2o1
InChIKey: DSRYOPYBUYZKDD-BDTNDASRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 533.63, ALogP 1.37, HBA 7, HBD 4, PSA 168.94, QED 0.12
Compound (SMILES): CN[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1
InChIKey: DPKBODMBRLVNFI-ZRBLBEILSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human alpha-thrombin.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 532.65, ALogP 1.11, HBA 6, HBD 5, PSA 171.59, QED 0.1
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC1(C(=O)NCC2(c3ccccn3)CC2)CCc2[nH]c3ccccc3c2C1
InChIKey: XEWARMMURKZJAG-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 = 3350 nM (pChEMBL 5.46999979019165)
Descriptors: MW 563.75, ALogP 6.71, HBA 3, HBD 4, PSA 98.91, QED 0.19
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)Cc2ccccc2)ccc1O
InChIKey: SAOLMWVZETVVJP-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 440.57, ALogP 3.24, HBA 5, HBD 4, PSA 98.66, QED 0.36
Compound (SMILES): O=C1Nc2ccccc2N(C(=O)CC2CCCN3CCCCC23)c2ncccc21
InChIKey: BZSHUIFWUVAHTJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 390.49, ALogP 3.97, HBA 4, HBD 1, PSA 65.54, QED 0.84
Compound (SMILES): C/C(=N/OC1CCOCC1)C1(O)CCN(c2ccc(-c3cc(-c4cccc(Br)c4)c4c(N)ncnc4n3)cn2)CC1
InChIKey: JUNUHWKGXFMYIZ-KOKCXWAISA-N
Target: Adenosine kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P55263
Assay: Inhibitory concentration against adenosine kinase was determined
Measurement: IC50 = 31.7 nM (pChEMBL 7.5)
Descriptors: MW 618.54, ALogP 5, HBA 10, HBD 2, PSA 131.87, QED 0.23
Compound (SMILES): CC(C)N1CCN(C(=O)CCc2c(-c3ccc(Cl)cc3)n(C)c3ccc(Cl)cc23)CC1
InChIKey: DKPSOKZCQJXNEF-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 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 458.43, ALogP 5.64, HBA 3, HBD 0, PSA 28.48, QED 0.5
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC(Cc2ccccc2)c2ccc(Cl)c(Cl)c2)ccc1O
InChIKey: GQJAVNFENAKQBP-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 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 495.43, ALogP 4.68, HBA 5, HBD 4, PSA 98.66, QED 0.32
Compound (SMILES): O=C1Nc2cccnc2N(C(=S)CC2CCCN3CCCC[C@@H]23)c2ccccc21
InChIKey: AGKOAFGRVCVBFH-CVMIBEPCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine binding to muscarinic M1 receptor in brain cortex of rat.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 406.56, ALogP 4.77, HBA 4, HBD 1, PSA 48.47, QED 0.73
Compound (SMILES): CS(=O)(=O)Nc1cc(C(O)CNC23CC4CC(CC(C4)C2)C3)ccc1O
InChIKey: QRIYMRKDVRWWCY-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 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 380.51, ALogP 2.36, HBA 5, HBD 4, PSA 98.66, QED 0.57
Compound (SMILES): Clc1ccc(CN2C3CCC2CC3)cn1
InChIKey: YAPVYHBAWFRXRI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 222.72, ALogP 2.86, HBA 2, HBD 0, PSA 16.13, QED 0.72
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cnn(-c3ccccc3)c2)cs1
InChIKey: ORWMJABRRMOMET-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 397.55, ALogP 4.73, HBA 7, HBD 2, PSA 80.58, QED 0.29
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CNC(Cc2ccccc2)c2ccc(Oc3ccccc3)cc2)ccc1O
InChIKey: GRXKGMFBAMEGTB-BTMGADRYSA-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 = 990 nM (pChEMBL 6)
Descriptors: MW 518.64, ALogP 5.16, HBA 6, HBD 4, PSA 107.89, QED 0.2
Compound (SMILES): CCCc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccc1
InChIKey: UUHREWALSIMSCY-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 439.64, ALogP 5.68, HBA 7, HBD 2, PSA 80.58, QED 0.22
Compound (SMILES): CCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccc1
InChIKey: XJCFEOOXFILUMJ-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 441.61, ALogP 5.13, HBA 8, HBD 2, PSA 89.81, QED 0.24
Compound (SMILES): CSc1sc(C(=N)N)cc1-c1nc(-c2cnn(-c3ccccc3)c2OCC2CCC2)cs1
InChIKey: YIMJJUVMUFRTSH-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 481.67, ALogP 5.91, HBA 8, HBD 2, PSA 89.81, QED 0.19
Compound (SMILES): CCCOc1c(-c2csc(-c3cc(C(=N)N)sc3SC)n2)cnn1-c1ccccn1
InChIKey: QXVGJSQBMXLJEN-UHFFFAOYSA-N
Target: Complement C1s subcomponent (SINGLE PROTEIN), Homo sapiens
UniProt: P09871
Assay: In vitro binding affinity towards human Complement C1s subcomponent
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 456.62, ALogP 4.91, HBA 9, HBD 2, PSA 102.7, QED 0.22
Compound (SMILES): O=C(NOCC1CC1)c1ccc(F)c(F)c1Nc1ccc(I)cc1Cl
InChIKey: GFMMXOIFOQCCGU-UHFFFAOYSA-N
Target: RAF proto-oncogene serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P04049
Assay: Inhibition of Raf1 kinase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 478.66, ALogP 5.04, HBA 3, HBD 2, PSA 50.36, QED 0.45
Compound (SMILES): COc1cc2c(Nc3ccc(Sc4nccn4C)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CC[S+]([O-])CC1
InChIKey: SJIRAKJORBQMLF-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibitory concentration against Mitogen activated protein kinase kinase kinase 1 was determined using Raf/MEK1 coupled assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 597.17, ALogP 5.23, HBA 10, HBD 1, PSA 111.29, QED 0.19
Compound (SMILES): c1ccc(CN2C3CCC2CC3)nc1
InChIKey: PWCQAYFBMQDYNV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 31300 nM (pChEMBL 4.5)
Descriptors: MW 188.27, ALogP 2.21, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): c1cncc(CN2C3CCC2CC3)c1
InChIKey: SCDKHPSUXHBJDJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: In vitro binding affinity by inhibiting [3H]cytisine binding in rat brain tissue at Nicotinic acetylcholine receptor alpha4-beta2
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 188.27, ALogP 2.21, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CS(=O)(=O)Nc1cc([C@@H](O)CN[C@H](Cc2ccccc2)c2cccc3ccccc23)ccc1O
InChIKey: BXVUSXZDBIYIGC-SQHAQQRYSA-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 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 476.6, ALogP 4.52, HBA 5, HBD 4, PSA 98.66, QED 0.27