lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(=O)c1cccc(CN2[C@H](COc3ccccc3)[C@H](O)[C@@H](O)[C@@H](COc3ccccc3)N(Cc3cccc(C(C)=O)c3)S2(=O)=O)c1
InChIKey: SSKLZXDOGDJZRC-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 Protease expressed in Escherichia coli
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 658.77, ALogP 4.27, HBA 8, HBD 2, PSA 133.68, QED 0.22
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCCCc3ccccc3)c2=O)cc1
InChIKey: VFCIBZCPWGCMAC-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 543.07, ALogP 4.6, HBA 6, HBD 4, PSA 125.89, QED 0.12
Compound (SMILES): C=CCSc1sc(C(=O)OCC)c2c1C(=O)CCC2
InChIKey: XJLCKTFJOYQKEL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 296.41, ALogP 3.72, HBA 5, HBD 0, PSA 43.37, QED 0.47
Compound (SMILES): CCOC(=O)c1sc(SC(C)C)c2c1CCCC2=O
InChIKey: CMDNLAPAEVHOQL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain membrane
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 298.43, ALogP 3.94, HBA 5, HBD 0, PSA 43.37, QED 0.62
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)cnc(NCCc3ccccc3)c2=O)cn1
InChIKey: XTHGCQVGQZUAPA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 481.56, ALogP 2.56, HBA 7, HBD 4, PSA 138.78, QED 0.2
Compound (SMILES): O=C([O-])CCc1ccc2c(c1)CC(CNS(=O)(=O)c1ccc(Cl)cc1)C2.[Na+]
InChIKey: DVIXCNGMNHXCLF-UHFFFAOYSA-M
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 393.89, ALogP 3.05, HBA 3, HBD 2, PSA 83.47, QED 0.76
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4cnc(C)cc34)c2Cl)cc1
InChIKey: SWNLCVZTMQTWIU-NTEUORMPSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 591.5, ALogP 5.58, HBA 5, HBD 2, PSA 100.63, QED 0.25
Compound (SMILES): N[C@H]1C(=O)N(O)C[C@H]1O
InChIKey: VGRRTBHWJUGFGT-PWNYCUMCSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of [3H]glycine binding to rat cortical membranes
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 132.12, ALogP -2.09, HBA 4, HBD 3, PSA 86.79, QED 0.33
Compound (SMILES): N[C@@H]1CCN(O)C1=O
InChIKey: HCKUBNLZMKAEIN-GSVOUGTGSA-N
Target: Glutamate receptor ionotropic, NMDA 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00961
Assay: Compound was evaluated for in vitro inhibition of cortical neuron at NMDA receptor
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 116.12, ALogP -1.06, HBA 3, HBD 2, PSA 66.56, QED 0.4
Compound (SMILES): N=C(N)c1ccc(CNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCN)c2=O)cc1
InChIKey: NLMOARPMHXZPTI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 453.93, ALogP 1.53, HBA 7, HBD 5, PSA 151.91, QED 0.24
Compound (SMILES): CCCC(=O)NCC1CCc2c(OC)ccc3cccc1c23
InChIKey: SMRKRRHFONITLX-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 297.4, ALogP 3.79, HBA 2, HBD 1, PSA 38.33, QED 0.91
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)Nc2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: IHBUCBGAEUGXQA-DAHCKQEJSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 22300 nM (pChEMBL 4.650000095367432)
Descriptors: MW 623.71, ALogP 1.68, HBA 9, HBD 4, PSA 188.79, QED 0.24
Compound (SMILES): CCCCCC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: GQHVTRSSDHNDMU-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [3H]BK at 0.06 nM to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 570.31, ALogP 5.95, HBA 5, HBD 1, PSA 75.94, QED 0.31
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cncnc1)c1cccc(C(F)(F)F)c1
InChIKey: GSKDOLRDUIVNHN-XQNSMLJCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): O=C(O)CCCCO/N=C(/c1cccc(C(F)(F)F)c1)c1ccncn1
InChIKey: GIMOAGBJOBZXRF-KQWNVCNZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 367.33, ALogP 3.52, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): Cn1cnc(CCNC(=O)Cn2c(-c3ccccc3)c(Cl)nc(NCCc3ccccc3)c2=O)c1
InChIKey: PKRBQTKWOSQSTI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa) was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 491, ALogP 3.31, HBA 7, HBD 2, PSA 93.84, QED 0.36
Compound (SMILES): NC(=O)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: OILHZVWLSJFUTE-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 319.19, ALogP 4.1, HBA 2, HBD 1, PSA 48.02, QED 0.78
Compound (SMILES): CS(=O)(=O)NC(=O)c1cc2ccccc2n1Cc1ccc(Cl)c(Cl)c1
InChIKey: YXTWRQKSTQIJDL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Inhibition of human C-C chemokine receptor type 2
Measurement: IC50 = 6090 nM (pChEMBL 5.210000038146973)
Descriptors: MW 397.28, ALogP 3.69, HBA 4, HBD 1, PSA 68.17, QED 0.73
Compound (SMILES): CC(=O)NCC1CCc2cccc3cccc1c23
InChIKey: YEJNNHSHBRFGLW-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity for human melatonin receptor type 1A, expressed in HEK293 cells (2-[125I]iodomelatonin is used as radioligand)
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 239.32, ALogP 3.01, HBA 1, HBD 1, PSA 29.1, QED 0.86
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc3ccccc3c2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: DCVKURQOVGDNBK-RRRWTVAESA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 658.76, ALogP 2.45, HBA 9, HBD 3, PSA 176.76, QED 0.18
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2cccc3ccccc23)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: MOAYYWRYMWRVQP-CVDCVOEGSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 658.76, ALogP 2.45, HBA 9, HBD 3, PSA 176.76, QED 0.18
Compound (SMILES): CC[C@@H](C=O)NC(=O)[C@@H]1C[C@@H](OC(=O)c2ccccc2)CN1C(=O)[C@H](NC(=O)[C@H](NC(=O)c1cnccn1)C(C)C)C(C)C
InChIKey: GEYZPUAHKFWBKY-QUCVONSQSA-N
Target: Hepatitis C virus serine protease, NS3/NS4A (PROTEIN COMPLEX), Hepatitis C virus
UniProt: D2K2A8
Assay: Inhibition of HCV (Hepatitis C Virus) NS3-4A protease.
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 608.7, ALogP 1.29, HBA 9, HBD 3, PSA 176.76, QED 0.22
Compound (SMILES): O=C(O)CCCCCO/N=C(\c1ccccc1)c1ccncn1
InChIKey: SGRLAPQXGWRRMC-LVZFUZTISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: TXA2 receptor antagonism, measured by the displacement of [3H]SQ29,548 from the PGH-2/TXA-2 receptor on human platelets
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 313.36, ALogP 2.89, HBA 5, HBD 1, PSA 84.67, QED 0.44
Compound (SMILES): CCCCCC(=O)N(CC(=O)N(CCCc1ccccc1)CC(=O)N(CC(=O)N(CCCc1ccccc1)CC(N)=O)CC(C)C)Cc1ccc(CP(=O)(O)O)cc1
InChIKey: IKOJOIQLVMPFKK-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of binding to human ZAP-70 SH2 domain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 819.98, ALogP 5.17, HBA 6, HBD 3, PSA 181.86, QED 0.07
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCC(=O)O)C2
InChIKey: MZGYVFASNBATET-SBQVMTCPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 502.68, ALogP 3.47, HBA 4, HBD 2, PSA 103.78, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1CCC(N)C1=O)C2
InChIKey: CXEXWHKSWBBCDW-XPGHFMRJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 485.69, ALogP 3.05, HBA 4, HBD 1, PSA 83.71, QED 0.71
Compound (SMILES): O=C(NC(C1CC1)C1CC1)OCCCc1c[nH]cn1
InChIKey: JSBRDBGYQNHTTK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 263.34, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(CC#N)C1=O)C2
InChIKey: XIIIOSWKBYZINY-ZLIGTFTASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 524.69, ALogP 3.28, HBA 5, HBD 0, PSA 101.79, QED 0.43
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(CC(=O)O)C1=O)C2
InChIKey: OCWCDHONYNOIKO-WOIMOHSLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 543.69, ALogP 2.84, HBA 5, HBD 1, PSA 115.3, QED 0.55
Compound (SMILES): C/C=C\c1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: FDUTVICQIUOONG-ARJAWSKDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 31.6 nM (pChEMBL 7.5)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C/C=C\c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: DCMSQGZJUOFZNO-PLNGDYQASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)c2ccc3cc(OCc4ccc5ccccc5n4)ccc3c2)cc1
InChIKey: SXHYJLCGLCKWHR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 7.3 nM (pChEMBL 8.140000343322754)
Descriptors: MW 490.56, ALogP 6.63, HBA 4, HBD 2, PSA 88.52, QED 0.24
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)nc2ccccc12)c1ccccc1
InChIKey: JQMAQOJNNLVOTP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Tested for antagonist activity by displacement of specific [125I]AB-MECA binding at human Adenosine A3 receptor expressed in HEK 293 cells.
Measurement: Ki = 230000 nM (pChEMBL 3.638000011444092)
Descriptors: MW 326.36, ALogP 3.94, HBA 4, HBD 1, PSA 67.77, QED 0.62
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCCC1
InChIKey: PZKHOISBMZGAFR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for its binding affinity against Opioid receptor kappa 1 subtype in guinea pig brain (minus cerebellum) using [3H]U-69593 as radioligand.
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): C/C=C/c1ccc(C2CC3CCC(N3)C2C(=O)OC)cc1
InChIKey: FDUTVICQIUOONG-ONEGZZNKSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 28.6 nM (pChEMBL 7.539999961853027)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): C=C(C)c1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: MJWJZYIEKUODDB-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 14.1 nM (pChEMBL 7.849999904632568)
Descriptors: MW 299.41, ALogP 3.46, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCOc1nccnc1C1=CCCN(C)C1
InChIKey: DYFRSKUOFMYBHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 219.29, ALogP 1.59, HBA 4, HBD 0, PSA 38.25, QED 0.77
Compound (SMILES): COc1nccnc1C1=CCCN(C)C1
InChIKey: YWJMWMMNEQFTQG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 205.26, ALogP 1.2, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: UEOONTWSLSXFNF-LQSFIQEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 206 nM (pChEMBL 6.690000057220459)
Descriptors: MW 1331.6
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: AZBFJRKVMWGATI-MDGGNSRKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 1319.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)c1n[nH]c(N)n1)C2
InChIKey: FKHJIODIOZWEJC-VHEIIQRDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 540.69, ALogP 2.06, HBA 7, HBD 4, PSA 154.3, QED 0.44
Compound (SMILES): O=C(Cc1ccc(Cl)cc1)N1CCCCC1CN1CCCC1
InChIKey: WHXQHLJEASVPJJ-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki = 5910 nM (pChEMBL 5.230000019073486)
Descriptors: MW 320.86, ALogP 3.36, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCCC1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-U69593 from KOR in guinea pig brain membranes measured by competitive radioligand receptor binding assay
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C)CC1CCCCN1C(=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: PROCBUWEYFCOPD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Compound was evaluated for its binding affinity against Opioid receptor mu 1 subtype in guinea pig brain (minus cerebellum) using [3H]-DAGO as radioligand.
Measurement: Ki = 3050 nM (pChEMBL 5.519999980926514)
Descriptors: MW 329.27, ALogP 3.48, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@](O)(CN1CCCC1=O)C2
InChIKey: QKFGNTYDOQGXHL-WWEDSPNTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 500.71, ALogP 3.48, HBA 4, HBD 1, PSA 77.92, QED 0.67
Compound (SMILES): CCCCCCSc1nccnc1C1=CCCN(C)C1
InChIKey: AFWSMDHEGYHFKC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 291.46, ALogP 3.87, HBA 4, HBD 0, PSA 29.02, QED 0.56
Compound (SMILES): C=Cc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: WZTGKIRRMQSWDD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 1.24 nM (pChEMBL 8.90999984741211)
Descriptors: MW 285.39, ALogP 3.07, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COC(=O)C1C(c2ccc(C(C)C)cc2)CC2CCC1N2C
InChIKey: LYCULYABSZPOPO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 301.43, ALogP 3.55, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: JHKFTIBAMCJBQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 68.5 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.43, ALogP 3.38, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN(C)CC(=O)NCC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: SLBFOIVYQOCPHN-HXVQJGFHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 544.76, ALogP 2.29, HBA 5, HBD 2, PSA 98.82, QED 0.52
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CCC(N)=O)C1=O)C2
InChIKey: CIAAPGAYGUUMOS-CEBNGQAMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 556.73, ALogP 2.68, HBA 5, HBD 2, PSA 129.88, QED 0.5
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(CC(=O)Nc3ncc[nH]3)C1=O)C2
InChIKey: SJADVKJBKUIVDK-VGNCIJBISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 608.77, ALogP 3.12, HBA 6, HBD 2, PSA 135.78, QED 0.46
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN1C(=O)CCC1=O)C2
InChIKey: YIXFBWIVECEPSW-MHWRTBLVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.67, ALogP 3.08, HBA 5, HBD 1, PSA 94.99, QED 0.61
Compound (SMILES): Cn1cncc1CC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: VQHADWSLWDMKIU-NUJSINJASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 524.73, ALogP 3.58, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): COC(=O)[N+]12CCC(CC1)C(C(=O)NC[C@@]1(O)C[C@H]3CC[C@]1(CS(=O)(=O)N1CCC4(C=Cc5ccccc54)CC1)C3(C)C)C2
InChIKey: BFZIIEHECQVPQB-CXNPKWBMSA-O
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 626.84, ALogP 3.67, HBA 6, HBD 2, PSA 113.01, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)C(N)CCS(C)(=O)=O)C2
InChIKey: FEPUOBDPUNRMJO-MFCSNTOFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 593.81, ALogP 1.81, HBA 7, HBD 3, PSA 146.87, QED 0.4
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)[C@@H](N)CCC(N)=O)C2
InChIKey: JFORQSJIEQRPEO-SRYQUFAXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 558.75, ALogP 1.64, HBA 6, HBD 4, PSA 155.82, QED 0.36
Compound (SMILES): CC(C)C[C@H](N)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: ZJESXGUEVDCNLC-YXUAIILISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 543.77, ALogP 3.42, HBA 5, HBD 3, PSA 112.73, QED 0.47
Compound (SMILES): CC(C)[C@H](N)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: PPWHAMJHWSQFJG-TVFROPFISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 4900 nM (pChEMBL 5.309999942779541)
Descriptors: MW 529.75, ALogP 3.03, HBA 5, HBD 3, PSA 112.73, QED 0.5
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(CCS(C)(=O)=O)c1c[nH]cn1)C2
InChIKey: RWWVMSRMQBBNKT-ORQKKFJMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 616.85, ALogP 3.55, HBA 6, HBD 2, PSA 129.3, QED 0.44
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)N(CCc1c[nH]cn1)CCS(C)(=O)=O)C2
InChIKey: XOPKLRFXUQYBBS-DUIWDDNPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 645.89, ALogP 3.51, HBA 6, HBD 2, PSA 132.54, QED 0.41
Compound (SMILES): Cn1cnc(CC(=O)N(CCS(C)(=O)=O)[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIKey: OYANVNWDSTVDBN-DUIWDDNPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 630.88, ALogP 3.34, HBA 7, HBD 0, PSA 109.65, QED 0.42
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCN)C2
InChIKey: ACRJFLNATMBKDE-LIXHSBQKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 473.68, ALogP 2.96, HBA 4, HBD 2, PSA 92.5, QED 0.66
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-YBZFOXLFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CC(=O)Nc3nn[nH]n3)C1=O)C2
InChIKey: LXZVQPDYNODQLZ-QRIAGTGWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 610.74, ALogP 1.95, HBA 8, HBD 3, PSA 170.35, QED 0.4
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CCS(N)(=O)=O)C1=O)C2
InChIKey: PNRRDVRHNNQXFW-KYFUVCTDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 592.78, ALogP 2.09, HBA 6, HBD 2, PSA 146.95, QED 0.46
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NCCc1c[nH]cn1)C2
InChIKey: VOAPNCFXGPNKGC-NUJSINJASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 539.75, ALogP 3.76, HBA 4, HBD 3, PSA 107.19, QED 0.5
Compound (SMILES): CCCN(Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F)CC1CC1
InChIKey: XRSROGZJPUWHNX-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13324
Assay: Inhibitory activity against Corticotropin releasing factor receptor 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 472.79, ALogP 7.49, HBA 4, HBD 1, PSA 28.16, QED 0.43
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@]1(NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OFTCNSAONABMAO-UDZIJMSCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 88.3 nM (pChEMBL 7.050000190734863)
Descriptors: MW 1345.62
Compound (SMILES): O=C(NC(c1ccccc1)C1CCCCC1)OCCCc1c[nH]cn1
InChIKey: HRBGUFPRCCRUJW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for pKi at Histamine H3 receptor of rat cerebral cortex synaptosomes
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 341.46, ALogP 4.39, HBA 3, HBD 2, PSA 67.01, QED 0.73
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)C1CN3CCC1CC3)C2
InChIKey: IXUVYBXOOQUFFT-PPYYGLFBSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 567.8, ALogP 3.39, HBA 5, HBD 2, PSA 89.95, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)NC1CCCCC1)C2
InChIKey: VKDQHJQLVZHQNK-GTTXMTDLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 555.79, ALogP 4.57, HBA 4, HBD 3, PSA 98.74, QED 0.48
Compound (SMILES): Cc1[nH]cnc1C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: JFFRUUYEZXEWSD-ZLIGTFTASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.7, ALogP 3.95, HBA 4, HBD 2, PSA 95.16, QED 0.64
Compound (SMILES): Cn1cncc1C(OCc1c(-c2ccc(OC(F)(F)F)cc2)cc(C#N)c(=O)n1C)c1ccc(C#N)cc1
InChIKey: AXIVWWPYPSYJLD-UHFFFAOYSA-N
Target: Casein kinase I isoform gamma-3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y6M4
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CSNK1G3
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 519.48, ALogP 4.73, HBA 8, HBD 0, PSA 105.86, QED 0.35
Compound (SMILES): O=C(NCc1ccc(OCc2ccc3ccccc3n2)cc1)c1cccc2c(=O)cc(-c3nn[nH]n3)oc12
InChIKey: CHNHDJKUMQWGKG-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 504.51, ALogP 4.03, HBA 8, HBD 2, PSA 135.89, QED 0.33
Compound (SMILES): CC(C)(C)N1CCC(c2ccccc2)(c2ccccc2)CC1
InChIKey: QIHLUZAFSSMXHQ-UHFFFAOYSA-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 = 6499.9 nM (pChEMBL 5.190000057220459)
Descriptors: MW 293.45, ALogP 4.87, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1ccccn1)C2
InChIKey: NAYATJDRTUZUHI-GTTXMTDLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 549.74, ALogP 3.69, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): O=C1CCN(Cc2ccccc2)C/C1=C\c1c[nH]c2ccccc12
InChIKey: ZPMXWGBWYLLQKG-LDADJPATSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel acetylcholinesterase using acetylcholine chloride as substrate measured every 1 min by chemiluminescent assay
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 316.4, ALogP 4.03, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC(=O)O)C2
InChIKey: XKVDTEPESVJNPJ-NGXZDTIWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 459.61, ALogP 3.41, HBA 4, HBD 2, PSA 94.91, QED 0.7
Compound (SMILES): O=C(O)CCCc1ccc(NC(=O)c2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: OKHNULCDQJNMKH-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 490.56, ALogP 6.63, HBA 4, HBD 2, PSA 88.52, QED 0.24
Compound (SMILES): CC(NC(=O)OCCCN1CCCCC1)C(C)(C)C
InChIKey: XVGMGKWQCWDNSG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Receptor profile was evaluated at Histamine H2 receptor of guinea pig atrium
Measurement: Kd = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 270.42, ALogP 3.02, HBA 3, HBD 1, PSA 41.57, QED 0.78
Compound (SMILES): CC(C)(C)CCOCCCN1CCCCC1
InChIKey: ZTYVJNYCCVFJGR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for pKi at Histamine H3 receptor of rat cerebral cortex synaptosomes
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 227.39, ALogP 3.32, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1ccncc1)C2
InChIKey: NGBDRQUIPVYXEX-IUNZSJPTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 549.74, ALogP 3.69, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1cccnc1)C2
InChIKey: PCUKLINYEPRYIY-IUNZSJPTSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 549.74, ALogP 3.69, HBA 5, HBD 2, PSA 99.6, QED 0.55
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cn1ccnc1)C2
InChIKey: CCXMZTSJGNBYIC-ZXDNMGRFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 510.7, ALogP 3.5, HBA 5, HBD 1, PSA 84.3, QED 0.64
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-ATEJDMMGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-RASJMTDNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CCCOc1nccnc1C1=CCCN(C)C1
InChIKey: ISAQYULXLFYSLM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 233.31, ALogP 1.98, HBA 4, HBD 0, PSA 38.25, QED 0.8
Compound (SMILES): CC(C)[C@@H](N)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: SVKPBYXXDKQCLJ-ZYPUAGOQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 501.74, ALogP 3.59, HBA 4, HBD 2, PSA 92.5, QED 0.62
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(C(=O)CCCCCCC(=O)N3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: UWKMFEOQWPCWLU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Affinity for human muscarinic acetylcholine receptor M2 expressed in CHO-K1 cells
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 715.04, ALogP 7.65, HBA 6, HBD 0, PSA 65.56, QED 0.18
Compound (SMILES): CC(C)[C@H](NC(=O)Cc1c[nH]cn1)C(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: ZRLPQYDAFAJZCB-QHYGJLJCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 637.85, ALogP 3.16, HBA 6, HBD 4, PSA 144.49, QED 0.32
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: RYNJJMSPSSJBGF-ZTFZWQTPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 515.76, ALogP 3.98, HBA 4, HBD 2, PSA 92.5, QED 0.57
Compound (SMILES): COc1ccccc1CC(=N)N1C[C@@H]2C(=O)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIKey: VWBOQFANCXZMAU-LOSJGSFVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Tested for inhibition of contractile effects of Tachykinin receptor 1 in guinea pig ileum preparation.
Measurement: Kd = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 438.57, ALogP 5.11, HBA 3, HBD 1, PSA 53.39, QED 0.44
Compound (SMILES): Cc1nc(NC(=O)OC(C)(C)C)sc1C(=O)NC(C)C(C)C
InChIKey: VIJXCAHIZOBABG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibitory activity human Lck(hLck) kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 327.45, ALogP 3.57, HBA 5, HBD 2, PSA 80.32, QED 0.89
Compound (SMILES): COC(=O)CCN(C(=O)Cc1cn(C)cn1)[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: QXGOFOWWBUNTSX-CEQYTIJJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 610.82, ALogP 3.86, HBA 7, HBD 0, PSA 101.81, QED 0.4
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCn1ccnc1)C2
InChIKey: TWTORTJARQLAII-OBZNHSRCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 524.73, ALogP 3.89, HBA 5, HBD 1, PSA 84.3, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCc1c[nH]cn1)C2
InChIKey: LHYVGMICRQIVJI-NUJSINJASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 524.73, ALogP 3.96, HBA 4, HBD 2, PSA 95.16, QED 0.57
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@H](O)C2
InChIKey: WHOYCZAZHQFDDJ-QMHWCDLVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.57, ALogP 3.56, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)Cc1c[nH]cn1)C2
InChIKey: UWYKUTZFKXQGRL-YDTRGFDASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 538.71, ALogP 3.02, HBA 5, HBD 3, PSA 115.39, QED 0.5
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C1CN3CCC1CC3)C2
InChIKey: YRLWZMGUEMTKLT-HMGZHWBNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 539.79, ALogP 3.95, HBA 4, HBD 1, PSA 69.72, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)NC1CN3CCC1CC3)C2
InChIKey: RRGFYPFFXNYKFX-MBCNDWFISA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 554.8, ALogP 3.88, HBA 4, HBD 2, PSA 81.75, QED 0.58
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: XKGYBIWGVCSKAC-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 339.4, ALogP 4.86, HBA 3, HBD 1, PSA 54.88, QED 0.58
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(CCS(C)(=O)=O)NC(=O)CN)C2
InChIKey: FRXULSOGAQLHDP-FNZAGENKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 622.85, ALogP 1.49, HBA 7, HBD 3, PSA 155.74, QED 0.36
Compound (SMILES): CC(C)C(C)NC(=O)OCCCc1c[nH]cn1
InChIKey: NTPXQKKNHPFURY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Receptor profile was evaluated at Histamine H1 receptor of guinea pig ileum
Measurement: Kd > 100000 nM (pChEMBL 4)
Descriptors: MW 239.32, ALogP 2.11, HBA 3, HBD 2, PSA 67.01, QED 0.75
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)C1CCCNC1)C2
InChIKey: MJYXHDTVRYPNCQ-XKAMFDSPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 541.76, ALogP 3.05, HBA 5, HBD 3, PSA 98.74, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)/C=C/c1c[nH]cn1)C2
InChIKey: FIYZNVKXTOGORQ-XCIVTMGESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 522.72, ALogP 4.04, HBA 4, HBD 2, PSA 95.16, QED 0.56
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)c1ccncc1)C2
InChIKey: NNZDLNFSZAVXNA-FRDKBHKLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 535.71, ALogP 3.76, HBA 5, HBD 2, PSA 99.6, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)c1ccccn1)C2
InChIKey: IWWVICGUVNGTPR-STQWGSIPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 535.71, ALogP 3.76, HBA 5, HBD 2, PSA 99.6, QED 0.59
Compound (SMILES): CN(C)[C@H](Cc1c[nH]cn1)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: OWIZAOWCVQVVKC-GNYDIZNJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 567.8, ALogP 3.5, HBA 5, HBD 2, PSA 98.4, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)Cc1c[nH]cn1)C2
InChIKey: UQKPGAVIKWODHF-XOSJJEKJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 539.75, ALogP 2.9, HBA 5, HBD 3, PSA 121.18, QED 0.5
Compound (SMILES): O=C(Nc1nc(-c2ccccn2)cc2ccccc12)c1ccc(Cl)cc1
InChIKey: XFPHQBBTMLURPJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 359.82, ALogP 5.2, HBA 3, HBD 1, PSA 54.88, QED 0.55