lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc3ccccc23)cc1)NO
InChIKey: ISHCSRKCMDQJLZ-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 368.41, ALogP 3.16, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): CCCCCCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: SSJYVZUSJAXSMF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 504.7, ALogP 2.69, HBA 5, HBD 4, PSA 142.91, QED 0.17
Compound (SMILES): CCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: JSTLYANOWCESGX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 448.59, ALogP 1.13, HBA 5, HBD 4, PSA 142.91, QED 0.23
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3c(c2)OCCCO3)CC1
InChIKey: IMZVMVDXUSKNIO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 481.62, ALogP 1.2, HBA 6, HBD 3, PSA 149.34, QED 0.27
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCCCCC3)cccc12
InChIKey: PHKDCMOEQTYIPM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 488.66, ALogP 2.01, HBA 5, HBD 3, PSA 134.12, QED 0.28
Compound (SMILES): Cc1cc(C)nc(Nc2ccc(C(C)C)cc2Br)n1
InChIKey: YQAFFHYPUXODMI-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 320.23, ALogP 4.72, HBA 3, HBD 1, PSA 37.81, QED 0.89
Compound (SMILES): Cc1ccnc2c1c(C#N)cn2-c1ccc(C(C)C)cc1Br
InChIKey: BRMLMCCMPKITGY-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.25, ALogP 5.09, HBA 3, HBD 0, PSA 41.61, QED 0.64
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(OC(C)C)ccc3c2)CC1
InChIKey: ULGMXDXIDYKZOR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 517.7, ALogP 2.98, HBA 5, HBD 3, PSA 140.11, QED 0.24
Compound (SMILES): CN(C/C(=N\OCCC[N+](C)(C)C)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1.CS(=O)(=O)[O-]
InChIKey: NOKWCZWZOFYASP-GVNHFJOLSA-M
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 728.61, ALogP 7.49, HBA 5, HBD 0, PSA 65.45, QED 0.09
Compound (SMILES): CN(C/C(=N\OCCN1CCNCC1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: GTFKLIDYRPSITH-ZSJGZSGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 740.6, ALogP 6.3, HBA 7, HBD 1, PSA 80.72, QED 0.15
Compound (SMILES): CN(C/C(=N\OCCCN)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: SGBDUEZXJHDZIY-BIXQXLNPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 685.52, ALogP 6.74, HBA 6, HBD 1, PSA 91.47, QED 0.14
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2c1CCCC2)Nc1ccccc1
InChIKey: URRGAFSCBNTAKM-ZHACJKMWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 616.6 nM (pChEMBL 6.210000038146973)
Descriptors: MW 310.35, ALogP 3.24, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c2c1CCC2)Nc1ccccc1
InChIKey: YNVOAIBGYKSYTI-MDZDMXLPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 1148.15 nM (pChEMBL 5.940000057220459)
Descriptors: MW 296.33, ALogP 2.85, HBA 2, HBD 3, PSA 82.19, QED 0.76
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c(Br)c1Br)Nc1ccccc1
InChIKey: UGNTUUQTMNBWLV-VOTSOKGWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 414.05, ALogP 3.89, HBA 2, HBD 3, PSA 82.19, QED 0.66
Compound (SMILES): CC1OC2(CCN(C)CC2)CS1
InChIKey: SEAOIMROVSRHCL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 187.31, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccc(O)cc3c2)CC1
InChIKey: HRYIBIMMULJEPJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 475.62, ALogP 1.89, HBA 5, HBD 4, PSA 151.11, QED 0.25
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(N(C)C)ccc3c2)CC1
InChIKey: OLSCQWSALIZFJT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 502.69, ALogP 2.25, HBA 5, HBD 3, PSA 134.12, QED 0.26
Compound (SMILES): Cc1cc(-c2ccccc2)nc2c1ccn2-c1ccc(C(C)C)cc1Br
InChIKey: LUFGBBKPEKJDQF-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 405.34, ALogP 6.89, HBA 2, HBD 0, PSA 17.82, QED 0.36
Compound (SMILES): CC(C)CNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: PHIZUSYPPDAEFO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 462.62, ALogP 1.38, HBA 5, HBD 4, PSA 142.91, QED 0.23
Compound (SMILES): CCCCNC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: DJIACZZJKLGUFN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 462.62, ALogP 1.52, HBA 5, HBD 4, PSA 142.91, QED 0.21
Compound (SMILES): COCCO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XFZQPQNPSOTOAL-GGFUHWEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 686.51, ALogP 7.04, HBA 6, HBD 0, PSA 74.68, QED 0.13
Compound (SMILES): CN(C/C(=N\OCCCO)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: CTPXPFZFOWJXMU-GGFUHWEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 686.51, ALogP 6.78, HBA 6, HBD 1, PSA 85.68, QED 0.14
Compound (SMILES): CN(C/C(=N\OCC(C)(C)O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: NVTYJPSTYQULRG-BIXQXLNPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 700.53, ALogP 7.17, HBA 6, HBD 1, PSA 85.68, QED 0.19
Compound (SMILES): CNC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XPMCEHNEOJVUFF-KEIOHQPYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 734.57, ALogP 7.82, HBA 6, HBD 2, PSA 83.39, QED 0.11
Compound (SMILES): NC(=O)CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZAHSPZMKTYGOPD-LYQDPQKGSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 720.54, ALogP 7.56, HBA 6, HBD 2, PSA 97.38, QED 0.11
Compound (SMILES): N#CO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZVNSPAYDPDXAER-JSKGAOECSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 688.5, ALogP 8.56, HBA 6, HBD 1, PSA 78.08, QED 0.09
Compound (SMILES): CCN(c1cc(C)nc(C)n1)c1ccc(C(C)C)cc1Br
InChIKey: AHZVBDFXNOHIAP-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 348.29, ALogP 5.14, HBA 3, HBD 0, PSA 29.02, QED 0.77
Compound (SMILES): Cc1ccnc2c1ccn2-c1ccc(C(C)C)cc1Br
InChIKey: VUZACCWXHJGWCM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 329.24, ALogP 5.22, HBA 2, HBD 0, PSA 17.82, QED 0.63
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)OC3CCCCC3)cccc12
InChIKey: URHTZVZHWKSAET-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 489.64, ALogP 2.48, HBA 6, HBD 3, PSA 140.11, QED 0.2
Compound (SMILES): CC1OCC2(CC[N+](C)(C)CC2)O1
InChIKey: ZRVHLIXNFVAMDN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 186.28, ALogP 0.99, HBA 2, HBD 0, PSA 18.46, QED 0.53
Compound (SMILES): CN1CCC2(CC1)COC(c1ccccc1)(c1ccccc1)O2
InChIKey: YXSZRXSHHDVYKU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Compound was tested in vitro for its muscarinic m1 receptor agonist potency in the ileum model as a functional measure of peripheral muscarinic m1 receptor activity
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 309.41, ALogP 3.4, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): CN1CCC2(CC1)COC(C)(C)O2
InChIKey: ZSGGVPJFRKPQGH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 185.27, ALogP 1.23, HBA 3, HBD 0, PSA 21.7, QED 0.57
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3ccc(F)c(F)c3)n2)c1
InChIKey: SMIXFVAIRYQGNJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 301.3, ALogP 3.35, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cccc(-c2nc(Cc3ccc(C)c(C)c3)n[nH]2)c1
InChIKey: HMDXVKQTGSLYAW-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 293.37, ALogP 3.69, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3ccccc3Br)n2)c1
InChIKey: PMOODDTWYPYOMD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 344.21, ALogP 3.83, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): COc1cc(Br)c(-n2ccc3c(C)cc(C)nc32)c(OC)c1
InChIKey: KPARZMBGRLAYAL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 361.24, ALogP 4.42, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): Cc1cc(-c2ccccc2)c2c(C#N)cn(-c3ccc(C(C)C)cc3Br)c2n1
InChIKey: IZPTWDGBBSSUFN-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35353
Assay: Binding affinity was determined against corticotropin releasing factor receptor 1
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 430.35, ALogP 6.76, HBA 3, HBD 0, PSA 41.61, QED 0.36
Compound (SMILES): C=CCC#CCO/N=C1\CN2CCC1C2
InChIKey: ULKQDBVLZBWBAW-OUKQBFOZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.3
Compound (SMILES): CC#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: BJBPIKGEGWKHQY-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 5080 nM (pChEMBL 5.289999961853027)
Descriptors: MW 216.28, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): C#CCCO/N=C1\CN2CCC1C2
InChIKey: IYTIRJKFPPCZDQ-ZHACJKMWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 15590 nM (pChEMBL 4.809999942779541)
Descriptors: MW 178.23, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.36
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@H](C3CCCCC3)CC1)CC2
InChIKey: PKXNDSOXWCRAIK-HZCBDIJESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 395.59, ALogP 4.55, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CN(C)CCO/N=C(\COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: RNRVUYGVIOJTMN-CMXZEOLJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 734.61, ALogP 8.64, HBA 6, HBD 1, PSA 57.53, QED 0.08
Compound (SMILES): C[C@H]1CC[C@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: KRYVEVPMULIYPV-QAQDUYKDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 327.47, ALogP 2.99, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2cc(N(C)C)ccc12
InChIKey: OISVZFGEOZAHQV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 421.52, ALogP 0.78, HBA 6, HBD 3, PSA 140.11, QED 0.24
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(N(C)C)cc1C(F)(F)F
InChIKey: JMGZFEYPOCZUKB-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 338.38, ALogP 4.34, HBA 4, HBD 0, PSA 32.26, QED 0.83
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(N(C)C)cc1C
InChIKey: NBDABDXVCCOWQM-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 284.41, ALogP 3.63, HBA 4, HBD 0, PSA 32.26, QED 0.86
Compound (SMILES): C[C@@H]1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-HNHGDDPOSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): COc1cccc(-c2n[nH]c(Cc3cccc(F)c3F)n2)c1
InChIKey: FIFQRMIRQNKLJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 301.3, ALogP 3.35, HBA 3, HBD 1, PSA 50.8, QED 0.8
Compound (SMILES): CC[C@]12CCCN3CCc4c(n(c5cc(Br)ccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32
InChIKey: WYIJGAVIVKPUGJ-GIVPXCGWSA-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 = 77.5 nM (pChEMBL 7.110000133514404)
Descriptors: MW 433.35, ALogP 3.72, HBA 5, HBD 1, PSA 54.7, QED 0.73
Compound (SMILES): COc1cc2ccc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3)cc2cc1OC
InChIKey: HLNZUAFELXGPHX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 505.64, ALogP 1.82, HBA 6, HBD 3, PSA 149.34, QED 0.25
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cc(OC)c3cc(OC)ccc3c2)CC1
InChIKey: DOVWBBYQOBQEMF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 519.67, ALogP 2.21, HBA 6, HBD 3, PSA 149.34, QED 0.23
Compound (SMILES): COc1ccc2cc(S(=O)(=O)NC(CCCN=C(N)N)C(=O)N3CCC(C)CC3)cc(OC)c2c1
InChIKey: MAJHLUHRVNPTTH-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 505.64, ALogP 1.82, HBA 6, HBD 3, PSA 149.34, QED 0.25
Compound (SMILES): CC(C)(C)[C@H]1CC[C@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: OYFATNWHESZHAW-WGSAOQKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 369.55, ALogP 4.02, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1)Nc1ccccc1
InChIKey: MNXDDKPTUHZQGF-DEDYPNTBSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 454.55, ALogP 5.81, HBA 3, HBD 2, PSA 75.27, QED 0.35
Compound (SMILES): CC(C)[C@H]1CC[C@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: AYIPPDCLGFAXBJ-WGSAOQKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 355.53, ALogP 3.63, HBA 3, HBD 1, PSA 35.58, QED 0.9
Compound (SMILES): CCC[C@H]1CC[C@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: NHTGUVBHHDMIOT-WGSAOQKQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 355.53, ALogP 3.77, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): CCCCCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: TUXHRBSZMHUPKA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 491.66, ALogP 2.73, HBA 6, HBD 3, PSA 140.11, QED 0.16
Compound (SMILES): COc1ccc(/C=N/N=C(\S)Cc2ccccc2)c(O)c1
InChIKey: XLTCCJIUIMYSBX-GZTJUZNOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 300.38, ALogP 3.31, HBA 4, HBD 2, PSA 54.18, QED 0.39
Compound (SMILES): CC1OC2(CS1)CN1CCC2CC1
InChIKey: WUTYZMFRCNBCHQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Displacement of [3H]NMS from human muscarinic M1 receptor transfected in CHO cells after 120 mins by scintillation counting analysis
Measurement: Ki = 4897.79 nM (pChEMBL 5.309999942779541)
Descriptors: MW 199.32, ALogP 1.56, HBA 3, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): C[C@@H]1OCC2(CCN(C)CC2)O1
InChIKey: VHBBMEXIWWKUNY-MRVPVSSYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro 100 nM cortex affinity to displace [3H]- -CD providing a measure of muscarinic m1 receptor agonist affinity
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 171.24, ALogP 0.84, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): COc1cccc(-c2n[nH]c(-c3ccc(Cl)c(Cl)c3)n2)c1
InChIKey: DHTUIDHJRHTUOI-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 320.18, ALogP 4.45, HBA 3, HBD 1, PSA 50.8, QED 0.78
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3cc(OC)c(OC)cc3c2)CC1
InChIKey: DCRXYANDKHOKCJ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 519.67, ALogP 2.21, HBA 6, HBD 3, PSA 149.34, QED 0.23
Compound (SMILES): O=C(O)/C=C/c1ccc(NS(=O)(=O)c2ccc(-c3ccccc3)cc2)cc1
InChIKey: FPQQLJPHLGIPEL-OVCLIPMQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 379.44, ALogP 4.25, HBA 3, HBD 2, PSA 83.47, QED 0.63
Compound (SMILES): CC(C)COC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: TYCXZCCOIPBDAP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 463.6, ALogP 1.81, HBA 6, HBD 3, PSA 140.11, QED 0.2
Compound (SMILES): CN(C/C(=N\OCCCS(=O)(=O)O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: AEJFLHAKYANRRV-GGFUHWEBSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 750.57, ALogP 6.67, HBA 7, HBD 1, PSA 119.82, QED 0.1
Compound (SMILES): CN(C/C(=N\OCCCS(C)(=O)=O)C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VNPVPFKEORALML-KPITYXSVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 748.6, ALogP 6.83, HBA 7, HBD 0, PSA 99.59, QED 0.12
Compound (SMILES): CN(C/C(=N\OCCC[S+](C)[O-])C(CCN1CCC(N2CCCCC2=O)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: VWROPOCOVOHGMQ-KPITYXSVSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity against recombinant human tachykinin receptor 1 in CHO cells using [3H]-Sar SP as a radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 732.6, ALogP 7.16, HBA 6, HBD 0, PSA 88.51, QED 0.09
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCCCCCn1ccnc1
InChIKey: DOVKNTJKHQSOTE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.47, ALogP 4.3, HBA 4, HBD 0, PSA 55.2, QED 0.45
Compound (SMILES): S/C(Cc1ccccc1)=N\N=C\c1cnc2ccccc2c1
InChIKey: JBZHGBGUPKQCBU-DEDYPNTBSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 305.41, ALogP 4.14, HBA 3, HBD 1, PSA 37.61, QED 0.33
Compound (SMILES): S/C(Cc1ccccc1)=N\N=C\c1ccc2ccccc2n1
InChIKey: ATRFONMDSXQGCL-CPNJWEJPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 305.41, ALogP 4.14, HBA 3, HBD 1, PSA 37.61, QED 0.33
Compound (SMILES): CCN(CC)c1cc(C)nc(N(CC)c2c(Cl)cc(Br)cc2Cl)n1
InChIKey: UWZGCBKUBPSOFQ-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 432.19, ALogP 5.86, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1CC2CCCN2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIKey: IDAGTJFHGXSVCC-MNSCFAQVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 612.81, ALogP 3.8, HBA 6, HBD 3, PSA 128.28, QED 0.27
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIKey: JLJYBTISGWQOQX-SVKZVXJBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 619.8, ALogP 4.55, HBA 6, HBD 3, PSA 125.04, QED 0.27
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2ccnc3nc(C)ccc23)c1
InChIKey: LMOKTEDYOIQKRX-WTIAOWAESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 627.88, ALogP 8.46, HBA 4, HBD 2, PSA 73.91, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCc2cccc3cnccc23)c1
InChIKey: YVHBQDRDPOWMDK-DMBJWNJESA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 612.86, ALogP 8.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2[C@H](C)CNCCCCc2ccc3cnccc3c2)c1
InChIKey: JNDYSDUBUODZKY-LQVXTUBTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of [125I]buserelin binding to human pituitary gonadotropin-releasing hormone receptor
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 626.89, ALogP 9.15, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): COCC#CCO/N=C1\CN2CCC1C2
InChIKey: ANTVCMHSNDCZOH-VAWYXSNFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 59300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 208.26, ALogP 0.34, HBA 4, HBD 0, PSA 34.06, QED 0.38
Compound (SMILES): CCCCC#CCO/N=C1\CN2CCC1C2
InChIKey: BRXMKNHBQUZYNH-BUHFOSPRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 9650 nM (pChEMBL 5.010000228881836)
Descriptors: MW 220.32, ALogP 1.89, HBA 3, HBD 0, PSA 24.83, QED 0.41
Compound (SMILES): CCC#CCO/N=C1\CN2CCC1C2
InChIKey: FTLMHKNWSZNHPE-VAWYXSNFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against human Muscarinic acetylcholine receptor M2 using [3H]quinuclidinyl benzilate to label antagonist site (RQNB) in CHO cells
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 192.26, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): CC(C)(C)[C@H]1CC[C@@H](N2CCC3(CC2)C(=O)NCN3c2ccccc2)CC1
InChIKey: OYFATNWHESZHAW-KDURUIRLSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 369.55, ALogP 4.02, HBA 3, HBD 1, PSA 35.58, QED 0.86
Compound (SMILES): CC(C)OC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: XWFOZHDYYAIUGS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 449.58, ALogP 1.56, HBA 6, HBD 3, PSA 140.11, QED 0.22
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCCn1ccnc1
InChIKey: CGDDIOSGLRENCV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 297.36, ALogP 2.74, HBA 4, HBD 0, PSA 55.2, QED 0.58
Compound (SMILES): O=[N+]([O-])c1ccc(O)c(/C=N/N=C(\S)Cc2ccccc2)c1
InChIKey: PDTFIAGWAGDHCW-MHWRWJLKSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity towards human recombinant adenosine A2A receptor by displacement of [3H]SCH-58261 radioligand.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 315.35, ALogP 3.21, HBA 5, HBD 2, PSA 88.09, QED 0.29
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCC1)CC2
InChIKey: GWNDTWSMNIBSRN-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 0.082 nM (pChEMBL 10.09000015258789)
Descriptors: MW 369.55, ALogP 4.31, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: RQWPNAAQHNALCK-PPXHYYOASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 575.75, ALogP 3.64, HBA 7, HBD 4, PSA 143.06, QED 0.26
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)N1Cc2nccn2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIKey: IRTWCXZTUXVAOO-IRMSVDJDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 609.77, ALogP 3.58, HBA 8, HBD 3, PSA 142.86, QED 0.28
Compound (SMILES): COC(=O)C(O)[C@H](CC1CCCCC1)NC(=O)C(CC(C)C)NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O
InChIKey: QEVLWPXEGNYRMI-SUFZYDOPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 591.75, ALogP 3.77, HBA 6, HBD 3, PSA 125.04, QED 0.3
Compound (SMILES): CCC[C@H](NC(=O)[C@H](Cc1ccccc1)N1Cc2ccccc2C1=O)C(=O)N[C@@H](CC1CCCCC1)C(O)C(=O)OC(C)C
InChIKey: PXIHYVZAKDAXEW-PFDUYEAOSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin
Measurement: IC50 = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 605.78, ALogP 4.31, HBA 6, HBD 3, PSA 125.04, QED 0.28
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN([C@H]1CC[C@@H](C3CCCCC3)CC1)CC2
InChIKey: PKXNDSOXWCRAIK-SZPZYZBQSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 395.59, ALogP 4.55, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc3oc4ccccc4c23)cc1)NO
InChIKey: YBZINFUEZGIWJH-JLHYYAGUSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 408.44, ALogP 3.91, HBA 5, HBD 3, PSA 108.64, QED 0.26
Compound (SMILES): O=C1N(Cc2cccc(-c3cc[nH]n3)c2)[C@H](Cc2ccc(OCc3cccnc3)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCc3cccnc3)cc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: CTXMFQMWMNCPNF-NAZFTMCISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.059 nM (pChEMBL 10.229999542236328)
Descriptors: MW 853, ALogP 7.8, HBA 9, HBD 4, PSA 165.61, QED 0.08
Compound (SMILES): O=C1N(Cc2cccc(-c3cc[nH]n3)c2)[C@H](Cc2ccc(OCCN3CCOCC3)cc2)[C@H](O)[C@@H](O)[C@@H](Cc2ccc(OCCN3CCOCC3)cc2)N1Cc1cccc(-c2cc[nH]n2)c1
InChIKey: OCVIFOLUOWMFFU-NAZFTMCISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: HIV protease inhibition.
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 897.09, ALogP 5.27, HBA 11, HBD 4, PSA 164.77, QED 0.09
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCCCCC1)CC2
InChIKey: WYXUUABTWQUFBQ-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 383.58, ALogP 4.7, HBA 3, HBD 1, PSA 35.58, QED 0.8
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)Nc3ccc(/C=C/C(=O)NO)cc3)cccc12
InChIKey: DGVBTGGYDRMFCM-SDNWHVSQSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 411.48, ALogP 3.23, HBA 5, HBD 3, PSA 98.74, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1)CC2
InChIKey: RKHMTVPPDQEMGU-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 313.45, ALogP 2.75, HBA 3, HBD 1, PSA 35.58, QED 0.91
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)NC(CCCN=C(N)N)C(=O)OCC3CCCO3)cccc12
InChIKey: QSHQJIBUAZILRD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 491.61, ALogP 1.33, HBA 7, HBD 3, PSA 149.34, QED 0.18
Compound (SMILES): CN(C[C@@H](CCN1CCC(NC(=O)c2ccccc2)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1ccccc1
InChIKey: INAIVAQTSWTZFS-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity for heterologously expressed human Tachykinin receptor 2 using [3H]-SR- 48968 as radioligand
Measurement: IC50 = 14.3 nM (pChEMBL 7.840000152587891)
Descriptors: MW 614.62, ALogP 7.66, HBA 3, HBD 1, PSA 52.65, QED 0.2
Compound (SMILES): O=C(/C=C/c1c(C(=O)O)[nH]c(I)c1I)Nc1ccccc1
InChIKey: COGHVODXNXHCAH-VOTSOKGWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 508.05, ALogP 3.57, HBA 2, HBD 3, PSA 82.19, QED 0.44
Compound (SMILES): O=C(/C=C/c1c(Br)c[nH]c1C(=O)O)Nc1ccccc1
InChIKey: QWKKIYVVVPCFRQ-VOTSOKGWSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 335.16, ALogP 3.13, HBA 2, HBD 3, PSA 82.19, QED 0.75
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCC1)CC2
InChIKey: RGDIYOGVVZQMPX-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 327.47, ALogP 3.14, HBA 3, HBD 1, PSA 35.58, QED 0.85
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2cc(OC)c3ccccc3c2)CC1
InChIKey: RBEPOPRHHYZGLM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 489.64, ALogP 2.2, HBA 5, HBD 3, PSA 140.11, QED 0.27
Compound (SMILES): O=C(/C=C/c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1)NO
InChIKey: KNLUVNRRWMZLEB-DHZHZOJOSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibition of Histone Deacetylase Enzymatic Assay: For deacetylase assays, 20,000 cpm of the [3H]-metabolically labeled acetylated histone substrate (M. Yoshida et al., J. Biol. Chem. 265(28): 17174-17179 (1990)) is incubated with 30 ug of H446 nuclear extract or an equivalent amount of the cloned recombinant hHDAC-1 for 10 minutes at 37 C. The reaction is stopped by adding acetic acid (0.04 M, final concentration) and HCl (250 mM, final concentration). The mixture is extracted with ethyl acetate and the released [3H]-acetic acid was quantified by scintillation counting. For inhibition studies, the enzyme is preincubated with compounds at 4 C. for 30 minutes prior to initiation of the enzymatic assay. IC50 values for HDAC enzyme inhibitors are determined by performing dose response curves with individual compounds and determining the concentration of inhibitor producing fifty percent of the maximal inhibition. Alternatively, the following protocol is used to assay the compounds of the invention.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 369.4, ALogP 2.55, HBA 5, HBD 3, PSA 108.39, QED 0.36
Compound (SMILES): CCC1CCN(C(=O)C(CCCN=C(N)N)NS(=O)(=O)c2ccc3ccccc3c2OC)CC1
InChIKey: PDGFBCAKRSSDMF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Bovine thrombin concentration at which clotting time was prolonged 2x over the control.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.64, ALogP 2.2, HBA 5, HBD 3, PSA 140.11, QED 0.27
Compound (SMILES): Nc1ccccc1NC(=O)/C=C/c1ccc(NS(=O)(=O)c2cccc3oc4ccccc4c23)cc1
InChIKey: WUJNLYVRMLHWLP-SAPNQHFASA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory activity on partially purified recombinant human Histone deacetylase 1 (HDAC-1)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 483.55, ALogP 5.62, HBA 5, HBD 3, PSA 114.43, QED 0.21
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCCCC1)CC2
InChIKey: AHAGYUFSJZMVFM-UHFFFAOYSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35370
Assay: Inhibition against binding of radioligand [leucyl-3H]-OFQ to membrane of human embryonic kidney 293 cells overexpressing rat Opioid receptor like 1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 341.5, ALogP 3.53, HBA 3, HBD 1, PSA 35.58, QED 0.89
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCn1ccnc1
InChIKey: VIODRJSCXPJIFX-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49430
Assay: Compound was tested for the inhibition of thromboxane synthetase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 269.3, ALogP 1.96, HBA 4, HBD 0, PSA 55.2, QED 0.62
Compound (SMILES): Cc1nc(N)ccc1CNC(=O)Cn1c(C)ccc(NCCc2ccccc2)c1=O
InChIKey: INDPQHZQXSBCCD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity towards thrombin was evaluated
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 405.5, ALogP 2.41, HBA 6, HBD 3, PSA 102.04, QED 0.53
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(C(C)C)cc1SC
InChIKey: KSBRTKROJARSOL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 315.49, ALogP 5.1, HBA 4, HBD 0, PSA 29.02, QED 0.72
Compound (SMILES): CCN(c1ccc(C(C)C)cc1)c1nc(C)cc(C)n1
InChIKey: KRBLSNPASGDBQL-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 269.39, ALogP 4.37, HBA 3, HBD 0, PSA 29.02, QED 0.82
Compound (SMILES): CCN(c1nc(C)cc(C)n1)c1ccc(C(C)(C)C)cc1Br
InChIKey: BXGUUWNBLCCDDR-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Binding affinity for human recombinant corticotropin releasing factor receptor 1
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 362.32, ALogP 5.31, HBA 3, HBD 0, PSA 29.02, QED 0.74
Compound (SMILES): Cc1c(/C=C/C(=O)Nc2ccccc2)c(C(=O)O)n(C)c1C
InChIKey: ZOCBMANIKIGIIW-MDZDMXLPSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Inhibition of binding of [3H]glycine to N-methyl-D-aspartate glutamate receptor 1 from crude synaptic membranes prepared from adult rat cerebral cortex.
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 298.34, ALogP 2.99, HBA 3, HBD 2, PSA 71.33, QED 0.85
Compound (SMILES): C#CCCOC(=O)C(CCCN=C(N)N)NS(=O)(=O)c1cccc2c(N(C)C)cccc12
InChIKey: NKTHCDJCCCEQMI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Concentration at which the clotting time was prolonged by twice the control was determined using topical bovine thrombin
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 459.57, ALogP 1.17, HBA 6, HBD 3, PSA 140.11, QED 0.15