lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccccn3)ccc2c1=O
InChIKey: JJFYTXQCVGCECR-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 391.81, ALogP 3.51, HBA 5, HBD 2, PSA 98.21, QED 0.56
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-c3ccoc3)ccc2c1=O
InChIKey: FKROOJXIBQTSCW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 380.79, ALogP 3.71, HBA 5, HBD 2, PSA 98.46, QED 0.57
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c1ccccc1
InChIKey: IWRUBYRJAASJDR-SFHVURJKSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Relative binding affinity was measured for Cathepsin K
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 441.49, ALogP 2, HBA 5, HBD 5, PSA 137.66, QED 0.42
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2Cl)c2cc(-n3cccn3)ccc2c1=O
InChIKey: TWWUMOGLDUVNEX-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.79, ALogP 2.63, HBA 6, HBD 2, PSA 103.14, QED 0.57
Compound (SMILES): CCCCCCCCCCCCc1cnn(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)c1
InChIKey: LIMAZAKIEPWZBG-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 535.73, ALogP 7.6, HBA 6, HBD 1, PSA 74.61, QED 0.17
Compound (SMILES): CCCCCCCCCCCCc1nc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)no1
InChIKey: UIHATLSFOSTZFV-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 537.7, ALogP 7.33, HBA 7, HBD 1, PSA 95.71, QED 0.17
Compound (SMILES): CN(C)CCCNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: KQABJETUKXUAAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 401.31, ALogP 3.89, HBA 6, HBD 2, PSA 65.97, QED 0.59
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIKey: PTASKZBHTQFJQN-RXVVDRJESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Relative binding affinity was measured for Cathepsin K
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 542.59, ALogP 2, HBA 7, HBD 6, PSA 175.99, QED 0.25
Compound (SMILES): CCCCCCCCCCCCc1cc(C(C)(C)C(=O)Nc2c(OC)cc(OC)cc2OC)no1
InChIKey: YINPBEFKYREDFO-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 488.67, ALogP 7.08, HBA 6, HBD 1, PSA 82.82, QED 0.24
Compound (SMILES): CC(=O)Nc1ccc(-c2nc3ccccc3o2)cc1
InChIKey: UWXLQEOSAWVEHW-UHFFFAOYSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 252.27, ALogP 3.45, HBA 3, HBD 1, PSA 55.13, QED 0.76
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCOCc1ccccc1)CC2
InChIKey: HEBDLMZEGPOGHC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 295 nM (pChEMBL 6.53000020980835)
Descriptors: MW 334.46, ALogP 4.14, HBA 3, HBD 0, PSA 17.4, QED 0.63
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCOc1ccc(F)cc1)CC2
InChIKey: FMAIFDDMIAMMJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards human 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 324.4, ALogP 3.75, HBA 3, HBD 0, PSA 17.4, QED 0.73
Compound (SMILES): Cn1c2c(c3cccc(Cl)c31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: BERZXAZRUSUWMQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 372.87, ALogP 4.8, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: BIAQFRMPCAQOSD-JBGZKDQYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 3318.8
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCCNC(=O)CC[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](CO)NC(=O)[C@H]2CCCN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@@H]2C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@H](C)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: NJPGJWZFYSEPAL-IJGNONSOSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 3385.8
Compound (SMILES): COc1cccc2c3c(n(C)c12)CCN(CCCOc1ccc(F)cc1)C3
InChIKey: HKDVQRRLOSMVKD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 1220 nM (pChEMBL 5.909999847412109)
Descriptors: MW 368.45, ALogP 4.15, HBA 4, HBD 0, PSA 26.63, QED 0.61
Compound (SMILES): COc1ccc2c(c1)c1c(n2C)CCN(CCCOc2ccc(F)cc2)C1
InChIKey: ZIYXMKSJNWAUDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 368.45, ALogP 4.15, HBA 4, HBD 0, PSA 26.63, QED 0.61
Compound (SMILES): CCCCCCCCCCCCc1noc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: JENIFKLWMQEIFK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase 1 from rat liver microsomes
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 537.7, ALogP 7.33, HBA 7, HBD 1, PSA 95.71, QED 0.17
Compound (SMILES): O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: TVJGORWFGDXIGO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.34, HBA 4, HBD 0, PSA 80.52, QED 0.61
Compound (SMILES): O=[N+]([O-])c1cccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)c1
InChIKey: DMQHJHDPONHWRM-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 370.43, ALogP 3.34, HBA 4, HBD 0, PSA 80.52, QED 0.61
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: JPOGVRJMRKHDAG-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 355.46, ALogP 3.44, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCN(c3ccccc3)CC2)cc1
InChIKey: UUVXQOJRYRAKLO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 316.43, ALogP 2.51, HBA 3, HBD 0, PSA 40.62, QED 0.87
Compound (SMILES): CN1C(=O)C2(CCN(S(=O)(=O)C[C@]34CCC(CC3=O)C4(C)C)CC2)c2ccccc21
InChIKey: HPLLFPMXQQRORV-IJBYHRAESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 430.57, ALogP 2.72, HBA 4, HBD 0, PSA 74.76, QED 0.74
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: DRRXRVPBQMDXNA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 394.73, ALogP 6.01, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc2c(c1)OCO2
InChIKey: IPTPJVIPJMEHMN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 369.85, ALogP 4.43, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): Cn1c2c(c3cc(Cl)ccc31)CN(CCCOc1ccc(F)cc1)CC2
InChIKey: BCQBDOPTUDKMGI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 372.87, ALogP 4.8, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccc(F)c(F)c1
InChIKey: PSTRHXXTJCTUNT-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 361.82, ALogP 4.98, HBA 2, HBD 0, PSA 20.31, QED 0.7
Compound (SMILES): CCCCS(=O)(=O)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: NPTPHUDYDLFRTH-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 305.44, ALogP 3.18, HBA 2, HBD 0, PSA 37.38, QED 0.86
Compound (SMILES): C[C@@](Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccccc2)C[C@@H]1C(=O)O
InChIKey: LHVGZIIAYJDNGW-YHEMMVLLSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 585.7, ALogP 5.15, HBA 5, HBD 3, PSA 120.96, QED 0.34
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2C(F)(F)F)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: CLAWODBMLZUDJL-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 425.37, ALogP 3.88, HBA 5, HBD 2, PSA 98.21, QED 0.52
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)cc2F)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: RWDAGSGQOVTILW-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 375.36, ALogP 3, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(S(=O)(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: IOGOZNMOINHXJL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 370.43, ALogP 3.34, HBA 4, HBD 0, PSA 80.52, QED 0.61
Compound (SMILES): O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(Br)cc1
InChIKey: SXQKIPLAINGNGZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 388.28, ALogP 4.95, HBA 2, HBD 0, PSA 20.31, QED 0.68
Compound (SMILES): O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(Cl)cc1
InChIKey: RRVKHXCYCBGYBN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 343.83, ALogP 4.84, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): O=C(CCN1CC=C(c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: SDTHWAALASORTP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 327.37, ALogP 4.33, HBA 2, HBD 0, PSA 20.31, QED 0.76
Compound (SMILES): c1ccc(OCCCN2CCc3[nH]c4ccccc4c3C2)cc1
InChIKey: IXCFIKTWJYDNHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Mus musculus
UniProt: P30966
Assay: Binding affinity towards mouse 5-hydroxytryptamine 5A receptor using LSD as radioligand
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 306.41, ALogP 4, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H]1CSSC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N1)[C@@H](C)CC)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O
InChIKey: ZNPAWFSOBVFMBL-OWCOAUBRSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 3340.85
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]2CCCN2C(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]2CCCN2C(=O)[C@H](N)Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)NCC(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)[C@@H](C)CC
InChIKey: XHUMGJMBMCOFSL-MPMZKQSVSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Tested against neuropeptide Y1 receptors using SK-N-MC human neuroblastoma cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 3340.85
Compound (SMILES): OCC(O)C(O)C(O)C(O)CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: CHHPKSCSIBSQIU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.32, ALogP 0.38, HBA 10, HBD 7, PSA 163.88, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N2CCC(c3ccccc3)CC2)cc1
InChIKey: WTNVRWQIBJTSDJ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.44, ALogP 3.56, HBA 2, HBD 0, PSA 37.38, QED 0.87
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
InChIKey: XKVDTEPESVJNPJ-MTSQGGNFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 459.61, ALogP 3.41, HBA 4, HBD 2, PSA 94.91, QED 0.7
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccccc1F
InChIKey: SAJIEHIWVVUUEA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 343.83, ALogP 4.84, HBA 2, HBD 0, PSA 20.31, QED 0.72
Compound (SMILES): CCCCNC(=O)Cc1c(-c2ccccc2)nc2c(Cl)cc(Cl)cn12
InChIKey: GTSKJKLIBMLPHF-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 295.12 nM (pChEMBL 6.53000020980835)
Descriptors: MW 376.29, ALogP 4.77, HBA 3, HBD 1, PSA 46.4, QED 0.63
Compound (SMILES): CCCNC(=O)Cc1c(-c2ccccc2)nc2ccccn12
InChIKey: ALIHBSWIQNXFFZ-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 293.37, ALogP 3.07, HBA 3, HBD 1, PSA 46.4, QED 0.79
Compound (SMILES): CC(=O)N(C)c1ccc(S(=O)(=O)c2cc(C3(C)COC(C)(C)O3)cs2)cc1
InChIKey: NFGFRJLQIHIIHM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 409.53, ALogP 3.56, HBA 6, HBD 0, PSA 72.91, QED 0.77
Compound (SMILES): CN1C(=O)COc2ccc(Sc3cc(C4(C)COC(C)(C)O4)cs3)cc21
InChIKey: OWGXNNPSVXKNMS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of LT biosynthesis in vitro using A-23187-stimulated human whole blood.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 391.51, ALogP 4.25, HBA 6, HBD 0, PSA 48, QED 0.78
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)c(O)c2)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: ZMTIYSQJDAYXSZ-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 373.37, ALogP 2.56, HBA 6, HBD 3, PSA 118.44, QED 0.48
Compound (SMILES): NC(=O)c1cn(-c2ccc(O)c(F)c2)c2cc(-c3ccncc3)ccc2c1=O
InChIKey: YCAWRCNKWBGIMN-UHFFFAOYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibitory activity against human erythrocyte Calpain 1
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 375.36, ALogP 3, HBA 5, HBD 2, PSA 98.21, QED 0.58
Compound (SMILES): O=C(CCN1CC=C(c2ccc(Cl)cc2)CC1)c1ccccc1Cl
InChIKey: YNLYLDZHMDNHMU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor in bovine cerebellum using 2.0 nM [3H]haloperidol in the presence of 25 nM unlabeled spiperone
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 360.28, ALogP 5.36, HBA 2, HBD 0, PSA 20.31, QED 0.67
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(CC1)c1ccccc1C(Br)C3Br)C(=O)C2
InChIKey: OBSODVFXWXEQLQ-BJPVNYJMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for half-maximal inhibition of binding of [3H]oxytocin to Oxytocin receptor in rat uterine tissue
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 559.36, ALogP 4.96, HBA 3, HBD 0, PSA 54.45, QED 0.49
Compound (SMILES): CC1(C)C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CCC1C2
InChIKey: WZQWIOILPGGQPR-WBPHRXDCSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.57, ALogP 3.69, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CC(C(=O)O)[C@@]1(O)CC2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: VDGFGTUZLCJHTH-YSUMGRFDSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 473.64, ALogP 3.65, HBA 4, HBD 2, PSA 94.91, QED 0.68
Compound (SMILES): CCCNC(=O)Cc1c(-c2ccc(Cl)cc2)nc2ccccn12
InChIKey: BNARFTPGNAZUGB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Displacement of [3H]-PK 11195 from peripheral-type benzodiazepine receptor of rat cerebral cortex membranes
Measurement: IC50 = 588.84 nM (pChEMBL 6.230000019073486)
Descriptors: MW 327.82, ALogP 3.72, HBA 3, HBD 1, PSA 46.4, QED 0.78
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(c1ccccc1)C2
InChIKey: CIXYXEJAJRKIDO-UTARDKEYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 477.67, ALogP 5.09, HBA 3, HBD 1, PSA 57.61, QED 0.67
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccc(F)cc43)CC1)[C@H](O)C2
InChIKey: NFAGEMWHQMZYBN-BININLDBSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 419.56, ALogP 3.7, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCCC(C)(C)C1
InChIKey: XBELINVRDYBWOG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 0.089 nM (pChEMBL 10.050000190734863)
Descriptors: MW 315.5, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.76
Compound (SMILES): CC1(C)CCCN(CCCC2CCCc3ccccc32)C1
InChIKey: WZYRYJHESPHQHL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 252 nM (pChEMBL 6.599999904632568)
Descriptors: MW 285.47, ALogP 5.01, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CC1(C)CCCN(CCC2CCCc3ccccc32)C1
InChIKey: UPQCKNVIHKQMIZ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 271.45, ALogP 4.62, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CC1(C)CCCN(CCCCC2=CCCc3ccccc32)C1
InChIKey: MUWHFGZENZYNPS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 9450 nM (pChEMBL 5.03000020980835)
Descriptors: MW 297.49, ALogP 5.31, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1cccc(F)c1)c1ccccc1
InChIKey: WLGHXEUSLXKRDG-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 176 nM (pChEMBL 6.75)
Descriptors: MW 429.47, ALogP 3.42, HBA 5, HBD 1, PSA 91.75, QED 0.68
Compound (SMILES): CC(=O)SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1cccc(F)c1
InChIKey: JPSWAPMQXLKILU-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 317 nM (pChEMBL 6.5)
Descriptors: MW 367.4, ALogP 2.12, HBA 5, HBD 1, PSA 91.75, QED 0.77
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: HMQCGMUQHMJYNX-GZTJUZNOSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for half-maximal inhibition of binding of [3H]oxytocin to Oxytocin receptor in rat uterine tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.47, ALogP 4.05, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): O=S(=O)(c1ccc2ccccc2c1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: UATSKMRSHVFSOE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Compound was evaluated for half-maximal inhibition of binding of [3H]oxytocin to Oxytocin receptor in rat uterine tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 375.49, ALogP 4.59, HBA 2, HBD 0, PSA 37.38, QED 0.66
Compound (SMILES): CC1(C)C2CC[C@](CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)(C2)C1O
InChIKey: NSFREQWHOHFNIR-KXNZUKPASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 403.59, ALogP 3.48, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): OCC(O)CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: JLXPNVOGDZTOJF-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 390.24, ALogP 2.3, HBA 7, HBD 4, PSA 103.19, QED 0.51
Compound (SMILES): OCC(CO)Nc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: ANVYMDPUMZNGLO-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 390.24, ALogP 2.3, HBA 7, HBD 4, PSA 103.19, QED 0.51
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C(=O)C2
InChIKey: AAIYKQCKJSUOEL-IMMUGOHXSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 399.56, ALogP 3.77, HBA 3, HBD 0, PSA 54.45, QED 0.78
Compound (SMILES): CC1(C)C2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@H](O)C2
InChIKey: WHOYCZAZHQFDDJ-YIZPITJQSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 401.57, ALogP 3.56, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): COc1ccc2c(c1)C1(C=C2)CCN(S(=O)(=O)C[C@]23CCC(CC2=O)C3(C)C)CC1
InChIKey: BIFUGZDWTCNKGI-VCUSLETLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 429.58, ALogP 3.78, HBA 4, HBD 0, PSA 63.68, QED 0.73
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccc(F)cc43)CC1)C(=O)C2
InChIKey: BNMJXVWOIBLBIM-IRCUZVAFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 417.55, ALogP 3.91, HBA 3, HBD 0, PSA 54.45, QED 0.75
Compound (SMILES): COC(=O)C[C@@]1(O)CC2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: ISEZDXIGVXIORK-RBCOLISLSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 473.64, ALogP 3.5, HBA 5, HBD 1, PSA 83.91, QED 0.66
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4cccc(Cl)c43)CC1)C(=O)C2
InChIKey: JPJAJVCVOBLDQN-IRCUZVAFSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 434, ALogP 4.43, HBA 3, HBD 0, PSA 54.45, QED 0.71
Compound (SMILES): COc1ccc2c(c1)C1(C=C2)CCN(S(=O)(=O)C[C@]23CCC(C[C@H]2O)C3(C)C)CC1
InChIKey: RWSAAPRZBRTHQG-QMFJJHEJSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 431.6, ALogP 3.57, HBA 4, HBD 1, PSA 66.84, QED 0.79
Compound (SMILES): COc1cc(C(=O)N(C(C)C)C(C)C)ccc1OCCCCOc1ccc2c(N)noc2c1
InChIKey: WSFOBNFSFIDIJV-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Inhibitory concentration of compound against Leukotriene B4 receptor binding to human neutrophils was determined
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 455.56, ALogP 4.92, HBA 7, HBD 1, PSA 100.05, QED 0.41
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: CFQNGTXFPLMLDT-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 343.42, ALogP 3.58, HBA 2, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): CC[C@@]1(O)CC2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: GLPCNINCUZWELB-DUXSLQFZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 429.63, ALogP 4.34, HBA 3, HBD 1, PSA 57.61, QED 0.77
Compound (SMILES): Oc1nc(-c2ccccc2)nc2ccccc12
InChIKey: VDULOAUXSMYUMG-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: O95271
Assay: Inhibition of TNKS-1 (unknown origin) using histone as substrate incubated for 30 mins by colorimetric assay
Measurement: IC50 = 1406 nM (pChEMBL 5.849999904632568)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)cc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: AMIWNBPSEQZDCD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against trypsin
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 396.4, ALogP 4.43, HBA 4, HBD 4, PSA 118.2, QED 0.36
Compound (SMILES): O=C(SC(CC(=O)N1CCCC1C(=O)O)C(=O)c1ccc(F)cc1)c1ccccc1
InChIKey: NXIPMBCZAZWEQB-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro antihypertensive activity determined by inhibition of angiotensin I converting enzyme
Measurement: IC50 = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 429.47, ALogP 3.42, HBA 5, HBD 1, PSA 91.75, QED 0.68
Compound (SMILES): CC1CN(c2cccc(Cl)c2)NC(=O)N1O
InChIKey: VMARBRMWTHNTOV-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 241.68, ALogP 1.86, HBA 3, HBD 2, PSA 55.81, QED 0.74
Compound (SMILES): CON1C(=O)NN(c2ccccc2)CC1C
InChIKey: NHZWOZFSPHXVPW-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 221.26, ALogP 1.38, HBA 3, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): O=C(Nc1ccccc1)N1CCC2(C=Cc3ccccc32)CC1
InChIKey: AMAVQEOQAOKYQY-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 304.39, ALogP 4.28, HBA 1, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): COc1ccc(C(=O)N2CCC3(C=Cc4ccccc43)CC2)cc1
InChIKey: CVILDSCBKGDBGS-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 319.4, ALogP 3.9, HBA 2, HBD 0, PSA 29.54, QED 0.84
Compound (SMILES): CCCSc1nsnc1C1CN2CCC1C2
InChIKey: YTGOXLHANZIGKG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 255.41, ALogP 2.46, HBA 5, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): CCCSc1nsnc1OC1CN2CCCC1C2
InChIKey: XZSKFNOPUAZERB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 285.44, ALogP 2.51, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)NNC(=O)NNC(=O)c1ccccc1OCc1ccccc1
InChIKey: NBMGTWJKFOTJOM-DEOSSOPVSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Relative binding affinity was measured for Cathepsin K
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 547.61, ALogP 3.58, HBA 6, HBD 5, PSA 146.89, QED 0.25
Compound (SMILES): CCOC(=O)C(C)[C@@]1(O)CC2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: DXJUYOVMVMIJTN-MKMSQJLMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 501.69, ALogP 4.13, HBA 5, HBD 1, PSA 83.91, QED 0.59
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC#N)C2
InChIKey: AQSJOHFTCLAXDU-DUXSLQFZSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 440.61, ALogP 3.85, HBA 4, HBD 1, PSA 81.4, QED 0.77
Compound (SMILES): Brc1cccc(Nc2ncnc3cc(NCCc4c[nH]cn4)ncc23)c1
InChIKey: PFJRPGGNJFXXDJ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of epidermal growth factor receptor (EGFR) from human A431 carcinoma cells
Measurement: IC50 = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 410.28, ALogP 3.91, HBA 6, HBD 3, PSA 91.41, QED 0.45
Compound (SMILES): CCCSc1nsnc1OC12CCCN(CC1)C2
InChIKey: CAMNRYWGSIAURC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 285.44, ALogP 2.66, HBA 6, HBD 0, PSA 38.25, QED 0.78
Compound (SMILES): NNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: XKJIVVHNSBAGCH-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 331.18, ALogP 2.82, HBA 6, HBD 3, PSA 88.75, QED 0.51
Compound (SMILES): Cc1c(F)c(Oc2cccc(CN)c2)cc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: VPUTUVHMDQSNDQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory constant against trypsin
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 383.4, ALogP 4.6, HBA 4, HBD 3, PSA 94.35, QED 0.43
Compound (SMILES): CCCOc1nsnc1OC1CN2CCC1CC2
InChIKey: ZCWFZQVJDGFYIY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 269.37, ALogP 1.8, HBA 6, HBD 0, PSA 47.48, QED 0.82
Compound (SMILES): O=C1NN(c2ccccc2)CCN1Cc1ccccc1
InChIKey: MHOWFJQDAGLHOJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase catalysis in rat basophilic leukemia (RBL) cells by measuring 5-HETE product formation
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 267.33, ALogP 2.63, HBA 2, HBD 1, PSA 35.58, QED 0.93
Compound (SMILES): CCN(CCC1CCc2ccccc21)S(=O)(=O)c1ccc(C)cc1
InChIKey: IFWQLDANAGMQRQ-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 343.49, ALogP 4.13, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Brc1cccc(Nc2ncnc3cc(NCCCCN4CCOCC4)ncc23)c1
InChIKey: LGQGASCJEHGWJL-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of phosphorylation of polyglutamic acid/tyrosine random copolymer by epidermal growth factor receptor.
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 457.38, ALogP 4.06, HBA 7, HBD 2, PSA 75.2, QED 0.49
Compound (SMILES): O=C(O)CCCOc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3
InChIKey: NTFGUMGSLPDPCZ-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization. (ITP)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 369.35, ALogP 4.01, HBA 5, HBD 1, PSA 77.88, QED 0.66
Compound (SMILES): O=C(O)COc1cc(-c2ccccc2F)nc2cc3c(cc12)OCO3
InChIKey: FPKJUXUMRDPFFP-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization. (ITP)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.29, ALogP 3.23, HBA 5, HBD 1, PSA 77.88, QED 0.78
Compound (SMILES): CCCCOc1nccnc1OC1CN2CCC1CC2
InChIKey: FNQZTUYWIIREAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 38.2 nM (pChEMBL 7.420000076293945)
Descriptors: MW 277.37, ALogP 2.13, HBA 5, HBD 0, PSA 47.48, QED 0.75
Compound (SMILES): CC1(C)C2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@](C)(O)C2
InChIKey: NXFQFMQHRMNENU-OJJHJGFESA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 415.6, ALogP 3.95, HBA 3, HBD 1, PSA 57.61, QED 0.81
Compound (SMILES): CC(C)C(=O)NC1C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CCC1C2(C)C
InChIKey: PRVFBJZTGOTDAN-HAPLJMJGSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 486.68, ALogP 3.44, HBA 4, HBD 1, PSA 83.55, QED 0.69
Compound (SMILES): CC(=O)NC1C(=O)[C@]2(CS(=O)(=O)N3CCC4(CCc5ccccc54)CC3)CCC1C2(C)C
InChIKey: SRJWFUAQZSAHCQ-UXIGSVSMSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Half-maximal inhibition of binding of [3H]oxytocin to OT receptor in rat uterine tissue
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 458.62, ALogP 2.81, HBA 4, HBD 1, PSA 83.55, QED 0.75
Compound (SMILES): O=C1NC(c2ccccc2)Nc2ccccc21
InChIKey: BIVGFFFLVZMILM-UHFFFAOYSA-N
Target: Tubulin alpha chain (SINGLE PROTEIN), Sus scrofa
UniProt: P02550
Assay: Inhibition of tubulin polymerization. (ITP)
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 224.26, ALogP 2.54, HBA 2, HBD 2, PSA 41.13, QED 0.78
Compound (SMILES): CCCCOc1nsnc1OCCN(C)C
InChIKey: UKVGGASCUICEHZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity for muscarinic acetylcholine receptor M1 using [3H]oxotremorine-M (Oxo-M) radioligand in rat hippocampus membranes
Measurement: IC50 = 67.5 nM (pChEMBL 7.170000076293945)
Descriptors: MW 245.35, ALogP 1.66, HBA 6, HBD 0, PSA 47.48, QED 0.65
Compound (SMILES): COc1ccc(-c2cn(C)nc2-c2cccc(C)n2)cc1
InChIKey: KWEXRMBBNFWOIY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 279.34, ALogP 3.47, HBA 4, HBD 0, PSA 39.94, QED 0.74
Compound (SMILES): Cn1ccc2c1CCN(CCCOc1ccc(F)cc1)C2
InChIKey: NDZSZEYESLWNDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 288.37, ALogP 2.99, HBA 3, HBD 0, PSA 17.4, QED 0.79
Compound (SMILES): CN(CCCOc1ccc(F)cc1)Cc1cn(C)c2ccccc12
InChIKey: JGZVLWBUAUPRFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 326.42, ALogP 4.22, HBA 3, HBD 0, PSA 17.4, QED 0.6
Compound (SMILES): Fc1ccc(OCCCN2CCc3ccccc3C2)cc1
InChIKey: UQNXMCNVFPEPNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity towards 5-hydroxytryptamine 5A receptor using lysergic acid diethylamide (LSD) as radioligand
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 285.36, ALogP 3.65, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)NCCCCCN)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: DYIPWIARIZJQCB-XIHRHSJOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 925.23, ALogP 2.6, HBA 11, HBD 8, PSA 252.94, QED 0.12
Compound (SMILES): CCOc1ccc(C[C@H]2NC(=O)CC3(CCCCC3)SCSC[C@H](C(=O)N3CCCC3C(=O)NCc3cccc(CN)c3)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](Cc3ccccc3)NC2=O)cc1
InChIKey: AURSCOWGFLUUAP-WGIQCNIDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P32307
Assay: Inhibition constant for vasopressin-stimulated adenylate cyclase of medullary membranes of pig kidney (Vasopressin V2 receptor)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 1056.37
Compound (SMILES): COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NC(=O)C(=O)O)cc1)NC(=O)OC(C)(C)C
InChIKey: QYVDEYRBQUXSCR-IBGZPJMESA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B
Measurement: Ki = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 573.6, ALogP 2.61, HBA 9, HBD 5, PSA 189.59, QED 0.14
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(F)c(F)c2)n1
InChIKey: HVRHZSOILWVHAP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 271.27, ALogP 3.73, HBA 2, HBD 1, PSA 41.57, QED 0.77
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccc(Cl)cc2)n1
InChIKey: HTVAFUKFRNIMHR-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibitory activity against human Transforming growth factor beta-1 receptor kinase (TGF-beta RIK)
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 269.74, ALogP 4.1, HBA 2, HBD 1, PSA 41.57, QED 0.76