lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human ADORA2A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of human ALK1 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Casein kinase II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P68400
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK2A1
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity towards human OPRD1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of human ALK2 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 43.3 nM (pChEMBL 7.360000133514404)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 = 8999.9 nM (pChEMBL 5.050000190734863)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Compound was evaluated for inhibition of human PTGS1 in an in vitro cell free assay measured by fluorescence method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86V86
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PIM3
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human HTR1A in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity towards human TBXA2R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of human ALK3 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 23.4 nM (pChEMBL 7.630000114440918)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4A (SINGLE PROTEIN), Homo sapiens
UniProt: P27815
Assay: Compound was evaluated for inhibition of human PDE4A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: GSK3A
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards human OPRM1 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: P36896
Assay: Inhibition of human ALK4 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Agonist activity at human ADRA1A in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Casein kinase I isoform delta (SINGLE PROTEIN), Homo sapiens
UniProt: P48730
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1D
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Kinetic Measurement of Intracellular Calcium Response. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was evaluated for inhibition of human MAOA in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of human ALK5 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 339 nM (pChEMBL 6.46999979019165)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 5300.1 nM (pChEMBL 5.28000020980835)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Agonist activity at human CHRM1 in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FGFR1
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Binding affinity towards human AVPR1A in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of human ALK6 using casein as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 12.7 nM (pChEMBL 7.900000095367432)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Binding affinity towards human MLNR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 = 14700.1 nM (pChEMBL 4.829999923706055)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Antagonist activity human CHRM1 in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 = 26273 nM (pChEMBL 4.579999923706055)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q00535
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDK5
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 63095.7 nM (pChEMBL 4.199999809265137)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Binding affinity towards human AVPR2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of human TGFBR2 using MBP as substrate by [gamma-33P]-ATP assay
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 = 23000.1 nM (pChEMBL 4.639999866485596)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Agonist activity at human TBXA2R in an in vitro cell-based assay (CRO assay) measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Aurora kinase B (SINGLE PROTEIN), Homo sapiens
UniProt: Q96GD4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: STK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: IC50 = 3911 nM (pChEMBL 5.409999847412109)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Compound was evaluated for inhibition of human PTGS2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Receptor-interacting serine/threonine-protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O43353
Assay: Inhibition of RIPK2 (unknown origin) incubated for 30 mins in presence of [gamma33P]ATP by microplate reader analysis
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: SRSF protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96SB4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: SRPK1
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: DRUGMATRIX: Glucocorticoid radioligand binding (ligand: [3H] Dexamethasone)
Measurement: Ki = 1778 nM (pChEMBL 5.75)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (NIBR assay) measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-1-like (SINGLE PROTEIN), Homo sapiens
UniProt: P37023
Assay: Inhibition of ACVRL1 (unknown origin) by LanthaScreen TR-FRET assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity towards human HRH1 in an in vitro assay measured by filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein kinase FLT3 (SINGLE PROTEIN), Homo sapiens
UniProt: P36888
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: FLT3
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Agonist activity at human HRH2 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04771
Assay: Inhibition of ACVR1 (unknown origin) by LanthaScreen TR-FRET assay
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Antagonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Misshapen-like kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N4C8
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MINK
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards human CCKBR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity towards human BDKRB2 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1A (SINGLE PROTEIN), Homo sapiens
UniProt: P36894
Assay: Inhibition of BMPR1A (unknown origin) by LanthaScreen TR-FRET assay
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Agonist activity at human CHRM2 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: G-protein coupled receptor 183 (SINGLE PROTEIN), Homo sapiens
UniProt: P32249
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR183
Measurement: IC50 = 4765.24 nM (pChEMBL 5.320000171661377)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK9
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Compound was evaluated for inhibition of human PDE3A in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity towards human GHSR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: Inhibition of TGFBR1 (unknown origin) by LanthaScreen TR-FRET assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Antagonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: GPCR PRESTO-Tango dose-response in antagonist mode with target: GPR35
Measurement: IC50 = 7574 nM (pChEMBL 5.119999885559082)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: MAP kinase-activated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49137
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPKAPK2
Measurement: Ki > 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63921
Assay: Compound was evaluated for inhibition of rat Ptgs1 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Bone morphogenetic protein receptor type-1B (SINGLE PROTEIN), Homo sapiens
UniProt: O00238
Assay: Inhibition of BMPR1B (unknown origin) by LanthaScreen TR-FRET assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human HTR1A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase PAK 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O96013
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: PAK4
Measurement: Ki > 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity towards human DRD3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity towards human NR3C1 in an in vitro cell free assay measured by filtration, radioactivity method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: TGF-beta receptor type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37173
Assay: Inhibition of TGFBR2 (unknown origin) by LanthaScreen TR-FRET assay
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Antagonist activity at human ADRA1A in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Bile salt export pump (SINGLE PROTEIN), Homo sapiens
UniProt: O95342
Assay: Compound was evaluated for inhibition of human ABCB11 in an in vitro assay with cellular components measured by filtration, liquid scintillation counting
Measurement: AC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase kinase kinase kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12851
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAP4K2
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Binding affinity towards human AGTR1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-2A (SINGLE PROTEIN), Homo sapiens
UniProt: P27037
Assay: Inhibition of ACVR2A (unknown origin) by LanthaScreen TR-FRET assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Antagonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: P45983
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK8
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Binding affinity towards human CCKAR in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): c1ccc2c(-c3cnn4cc(-c5ccc(N6CCNCC6)cc5)cnc34)ccnc2c1
InChIKey: CDOVNWNANFFLFJ-UHFFFAOYSA-N
Target: Activin receptor type-2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13705
Assay: Inhibition of ACVR2B (unknown origin) by LanthaScreen TR-FRET assay
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 406.49, ALogP 4.02, HBA 6, HBD 1, PSA 58.35, QED 0.49
Compound (SMILES): COC(=O)C1=C(C)NC(C)=C(C(=O)OC(C)C)C1c1cccc2nonc12
InChIKey: HMJIYCCIJYRONP-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human ADRA2A in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 2.58, HBA 8, HBD 1, PSA 103.55, QED 0.82
Compound (SMILES): CCOC(=O)N[C@@H]1CC[C@@H]2[C@@H](C1)C[C@H]1C(=O)O[C@H](C)[C@H]1[C@H]2/C=C/c1ccc(-c2cccc(F)c2)cn1
InChIKey: ZBGXUVOIWDMMJE-QHNZEKIYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 492.59, ALogP 5.63, HBA 5, HBD 1, PSA 77.52, QED 0.55
Compound (SMILES): Cc1nc2ccccn2c1-c1csc(Nc2ccc(O)cc2)n1
InChIKey: WNJPSYHJVTYTBP-UHFFFAOYSA-N
Target: Casein kinase I isoform alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P48729
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1A1
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 322.39, ALogP 4.22, HBA 6, HBD 2, PSA 62.45, QED 0.55
Compound (SMILES): CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C
InChIKey: ITRJWOMZKQRYTA-RFZYENFJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 402.49, ALogP 2.56, HBA 6, HBD 1, PSA 97.74, QED 0.73
Compound (SMILES): COc1cc2c(N)nc(N3CCN(C(=O)OCC(C)(C)O)CC3)nc2c(OC)c1OC
InChIKey: YNZXWQJZEDLQEG-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human EDNRA in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.48, ALogP 1.27, HBA 10, HBD 2, PSA 132.5, QED 0.68
Compound (SMILES): CCC1(C2=CCCCCC2)C(=O)NC(=O)NC1=O
InChIKey: PAZQYDJGLKSCSI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 250.3, ALogP 1.64, HBA 3, HBD 2, PSA 75.27, QED 0.58