lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NC(=O)CC(C)(C)C)C(=O)N1CCN(CCCOc2ccc(-c3noc(CC4CCCC4)n3)c(F)c2)CC1
InChIKey: NDUJIJJACZPXFX-OAQYLSRUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 557.71, ALogP 4.46, HBA 7, HBD 1, PSA 100.8, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccc(CCNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: ICBCTIYEYVFYOD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 375.39, ALogP 2.83, HBA 8, HBD 1, PSA 111.66, QED 0.39
Compound (SMILES): CC(C)CCC(=O)N[C@H](C)C(=O)N1CCN(CCCOc2ccc(-c3noc(-c4ccccc4)n3)c(F)c2)CC1
InChIKey: RPZLXVIQTJNPEY-JOCHJYFZSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 551.66, ALogP 4.4, HBA 7, HBD 1, PSA 100.8, QED 0.33
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ncnc3c2nnn3Cc2ccccc2)cc1
InChIKey: YECMROQPACRSSX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 361.37, ALogP 2.79, HBA 8, HBD 1, PSA 111.66, QED 0.41
Compound (SMILES): C[C@@H](NC(=O)c1ccco1)C(=O)N1CCCN(CCCOc2ccc(-c3noc(C4CCCC4)n3)c(F)c2)CC1
InChIKey: AHOYJVPDAHEACX-HXUWFJFHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 553.64, ALogP 4.25, HBA 8, HBD 1, PSA 113.94, QED 0.37
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)CC(O)C(N)CC(C)CNC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: IFVRMXRXQKVDCE-BTQAAEOHSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of Human plasma renin
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 875.08, ALogP 2.03, HBA 11, HBD 8, PSA 262.86, QED 0.07
Compound (SMILES): CCc1nc(-c2ccc(OCCCN3CCCN(C(=O)[C@@H](C)NC(=O)c4ccco4)CC3)cc2F)no1
InChIKey: JIOYUZWMHSSLSD-GOSISDBHSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Binding affinity for rat histamine H3 receptor on rat cortical cells
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 513.57, ALogP 3.15, HBA 8, HBD 1, PSA 113.94, QED 0.41
Compound (SMILES): C/N=c1\nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: FFUBTEITUNMMOK-FOCLMDBBSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Effective concentration for displacement of [3H]-CCPA from human adenosine A1 receptor after 60 min
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): NC1=NCCCN1
InChIKey: PEHDFSFYZKSKGH-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 99.14, ALogP -0.71, HBA 3, HBD 2, PSA 50.41, QED 0.42
Compound (SMILES): CC[C@H]1NC(=O)[C@H]([C@H](O)[C@H](C)C/C=C/C(=O)OCCF)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](CC(C)C)N(C)C(=O)[C@H](C)NC(=O)[C@@H](C)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)N(C)C(=O)CN(C)C1=O
InChIKey: FEOSFEYEHGZTJO-JHAZVACUSA-N
Target: Protein phosphatase 3 catalytic subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q08209
Assay: Compound was evaluated for its inhibitory activity in a calcineurin inhibition assay
Measurement: IC50 = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 1278.66
Compound (SMILES): NC1=NC(c2cccc(Oc3cccc(C(F)(F)F)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: NQOAVWUDLYOSJF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 459.86, ALogP 5.3, HBA 6, HBD 2, PSA 89.23, QED 0.55
Compound (SMILES): NC1=NC(c2cccc(Oc3cc(Cl)cc(Cl)c3)c2)N(c2cccc(Cl)c2)C(N)=N1
InChIKey: MNCDAFBBQIQRLQ-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Binding affinity towards wild-type dihydrofolate reductase of Plasmodium falciparum.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 460.75, ALogP 5.59, HBA 6, HBD 2, PSA 89.23, QED 0.53
Compound (SMILES): Cc1nc(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)s2)o1
InChIKey: LJQZWLHYDKWZIL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity towards human recombinant Prostaglandin G/H synthase 2 enzyme
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 353.85, ALogP 4.44, HBA 5, HBD 0, PSA 60.17, QED 0.7
Compound (SMILES): CCOC(=O)CCSCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccn1
InChIKey: LRTMUEITXGSVLE-SVBPBHIXSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 30.4 nM (pChEMBL 7.519999980926514)
Descriptors: MW 577.7, ALogP 3.9, HBA 8, HBD 2, PSA 123.69, QED 0.19
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncnc3c2nnn3Cc2ccccc2)c1
InChIKey: DCWROPQJULHSRR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 443 nM (pChEMBL 6.349999904632568)
Descriptors: MW 347.34, ALogP 2.92, HBA 8, HBD 1, PSA 111.66, QED 0.44
Compound (SMILES): O=[N+]([O-])c1ccc(CNc2ncnc3c2nnn3CCc2ccccc2)cc1
InChIKey: GRWSXNCJAFSGNP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 375.39, ALogP 2.98, HBA 8, HBD 1, PSA 111.66, QED 0.39
Compound (SMILES): Nc1ccc(Nc2ncnc3c2nnn3Cc2ccccc2Cl)cc1
InChIKey: KWJVRMNUPCVFGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.8, ALogP 3.25, HBA 7, HBD 2, PSA 94.54, QED 0.55
Compound (SMILES): CC(C)(C)OCCOc1ccc(-c2nc(-c3cccc(C#N)c3)c[nH]2)cn1
InChIKey: SDXRWXOUFKHXTG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Binding affinity to the rat Neuropeptide Y receptor type 5 was determined using [125I]- [Leu31,Pro34]PYY as radioligand
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 362.43, ALogP 4.2, HBA 5, HBD 1, PSA 83.82, QED 0.66
Compound (SMILES): CC(C)c1ccc(C=O)c(O)c1
InChIKey: NSLDZVUVKUIYNL-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity was evaluated against the oxidation of L-3,4-dihydroxyphenylalanine (L-DOPA) catalyzed by mushroom tyrosinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 164.2, ALogP 2.33, HBA 2, HBD 1, PSA 37.3, QED 0.68
Compound (SMILES): COc1ccc(C=O)c(O)c1
InChIKey: WZUODJNEIXSNEU-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Homo sapiens
UniProt: P14679
Assay: Inhibitory activity was evaluated against the oxidation of L-3,4-dihydroxyphenylalanine (L-DOPA) catalyzed by mushroom tyrosinase
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 152.15, ALogP 1.21, HBA 3, HBD 1, PSA 46.53, QED 0.65
Compound (SMILES): CN(C)CCSc1nc(-c2ccncc2)cs1
InChIKey: VQVFEOWWKRLYCL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 265.41, ALogP 2.86, HBA 5, HBD 0, PSA 29.02, QED 0.78
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@H]1CC(=O)NC[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](c2cccnc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O)c1cccnc1
InChIKey: BCDOFJJBMMNYAV-GCWQVHQSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 1412.02
Compound (SMILES): N#Cc1ccc2c(c1)CN(CC[C@H]1CC[C@H](NC(=O)c3cc4ccccc4[nH]3)CC1)C2
InChIKey: QCUYPKBVNBHYOZ-RXAXNXDRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 412.54, ALogP 4.73, HBA 3, HBD 2, PSA 71.92, QED 0.64
Compound (SMILES): COc1cc(/C=C/S(=O)(=O)N2CCN(Cc3cc4c[nH]ccc-4n3)C(=O)C2)sc1Cl
InChIKey: MYPUKAHPXKRBFK-XVNBXDOJSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 466.97, ALogP 2.88, HBA 6, HBD 1, PSA 95.6, QED 0.6
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ncc(Cl)cc3s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: FGNMQKJAJKSIOH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 461.96, ALogP 2.81, HBA 6, HBD 1, PSA 99.26, QED 0.5
Compound (SMILES): CN(C)CCSc1nc2ccccc2s1
InChIKey: KMWKXYYYWRNCEV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 238.38, ALogP 2.95, HBA 4, HBD 0, PSA 16.13, QED 0.76
Compound (SMILES): CC(C)(C)SCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCOCC1
InChIKey: HQEIYBAYNLVZOJ-ZEQRLZLVSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 54.6 nM (pChEMBL 7.260000228881836)
Descriptors: MW 511.69, ALogP 3.47, HBA 5, HBD 2, PSA 87.74, QED 0.51
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2ncnc3c2nnn3Cc2ccccc2Cl)c1
InChIKey: FSTBPIGVGIIYOR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Compound was tested for binding affinity at Adenosine A1 receptor in bovine brain cortical membranes using [3H](R)-(-)-N6-(2-phenylisopropyl)adenosine (R-PIA) as radioligand
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 381.78, ALogP 3.57, HBA 8, HBD 1, PSA 111.66, QED 0.42
Compound (SMILES): O=C(c1ccoc1)N(c1ncccn1)C1CCN(CCc2ccccc2)CC1
InChIKey: BEURYHZNGKLEMX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 376.46, ALogP 3.42, HBA 5, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): O=C(c1ccco1)N(c1ncccn1)C1CCN(CCc2ccccc2)CC1
InChIKey: OBRQIXPWUKGPHB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement [3H]-naloxone from the Opioid receptor mu 1 isolated from rat brain membrane.
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 376.46, ALogP 3.42, HBA 5, HBD 0, PSA 62.47, QED 0.66
Compound (SMILES): C=CC[C@H]1c2ccccc2CC[C@H]1NCCC
InChIKey: BZQXDYYMAHDTFU-JKSUJKDBSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vivo binding affinity towards [3H]8-OH-DPAT-labeled 5-hydroxytryptamine 1A receptor sites in bovine hippocampus.
Measurement: Ki = 174 nM (pChEMBL 6.760000228881836)
Descriptors: MW 229.37, ALogP 3.66, HBA 1, HBD 1, PSA 12.03, QED 0.76
Compound (SMILES): CC(=O)NC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(Cl)cc1)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(C)=O)c1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(N)=O)C(N)=O)c1cccnc1
InChIKey: UCMOLOFKPKENLQ-WWHONRAUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 1 nM (pChEMBL 9)
Descriptors: MW 1471.09
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](C(=O)N[C@H]1CNC(=O)C[C@@H](C(N)=O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](c2cccnc2)NC(=O)[C@H](CCCN=C(N)N)NC1=O)c1cccnc1
InChIKey: FTYFFCITWBQLBZ-GCWQVHQSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibitory binding constant for Gonadotropin-releasing hormone receptor
Measurement: Kd = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 1412.02
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1cc2cnccc2o1
InChIKey: CTFPGRYHAAMXHC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 1219 nM (pChEMBL 5.909999847412109)
Descriptors: MW 461.95, ALogP 3.73, HBA 6, HBD 0, PSA 83.72, QED 0.46
Compound (SMILES): O=C1CN(S(=O)(=O)c2cc3ccc(Cl)cc3s2)CCN1Cc1nc2cc[nH]cc-2n1
InChIKey: XXSWFEGBSSSQMG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 461.96, ALogP 2.81, HBA 6, HBD 1, PSA 99.26, QED 0.5
Compound (SMILES): O=C1CN(S(=O)(=O)c2ccc(-c3ccc(Cl)s3)s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: ZGNAVXDHDCDPHT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 493.04, ALogP 3.99, HBA 6, HBD 1, PSA 86.37, QED 0.46
Compound (SMILES): COc1ccc(C=O)cc1
InChIKey: ZRSNZINYAWTAHE-UHFFFAOYSA-N
Target: Cytochrome P450 2A6 (SINGLE PROTEIN), Homo sapiens
UniProt: P11509
Assay: Inhibitory concentration against human cytochrome P450 2A6
Measurement: IC50 = 5150 nM (pChEMBL 5.289999961853027)
Descriptors: MW 136.15, ALogP 1.51, HBA 2, HBD 0, PSA 26.3, QED 0.58
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)CSCc1ccc(Cl)cc1)OCc1ccccc1
InChIKey: WZQODDQCZWYJJB-CONSDPRKSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: Inhibitory activity against cruzain, the major cysteine protease found in Trypanosoma cruzi
Measurement: Ki = 82.7 nM (pChEMBL 7.079999923706055)
Descriptors: MW 601.17, ALogP 6.41, HBA 5, HBD 2, PSA 84.5, QED 0.17
Compound (SMILES): O=C1CN(S(=O)(=O)CCc2ccc(Cl)s2)CCN1Cc1cc2c[nH]ccc-2n1
InChIKey: FDADJCIHSMKTAA-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro binding affinity for human Coagulation factor X
Measurement: Ki = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 438.96, ALogP 2.45, HBA 5, HBD 1, PSA 86.37, QED 0.64
Compound (SMILES): CN(C)CCSc1n[nH]c(-c2ccccc2)n1
InChIKey: QTJLSZKUOTZZIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Binding affinity towards human 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-HT radioligand from the cloned receptor expressed in CHO cells
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 248.35, ALogP 2.13, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): CC(C)C(NC(=O)C1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)C(F)(F)F
InChIKey: IKRCWAVITYKYTF-VHYCJAOWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: In vitro inhibitory activity against human leukocyte elastase
Measurement: IC50 = 233 nM (pChEMBL 6.630000114440918)
Descriptors: MW 561.6, ALogP 4.16, HBA 5, HBD 2, PSA 104.81, QED 0.48
Compound (SMILES): CC(=O)OC[C@H]1C[C@H]2CCCC[C@@H]2[C@@H](/C=C/[C@H]2CCC[C@H](C)N2C)[C@H]1[C@H](C)OC(C)=O
InChIKey: BSVCBQHCZRIFBJ-GQNHTAFJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]quinuclidinyl benzilate ([3H]QNB)
Measurement: Kd = 248.5 nM (pChEMBL 6.610000133514404)
Descriptors: MW 433.63, ALogP 4.99, HBA 5, HBD 0, PSA 55.84, QED 0.44
Compound (SMILES): C[C@@H]1O[C@H](O)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]21
InChIKey: NHZLUWXVVNMGJV-PTOGTVGVSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]quinuclidinyl benzilate ([3H]QNB)
Measurement: Kd = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 347.54, ALogP 4.21, HBA 3, HBD 1, PSA 32.7, QED 0.76
Compound (SMILES): CCCCc1ccc(-c2ccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])cc2)cc1.[K+].[K+].[K+]
InChIKey: MZUUWLQAPQOTAR-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 72400 nM (pChEMBL 4.139999866485596)
Descriptors: MW 426.47, ALogP 4.41, HBA 3, HBD 3, PSA 111.9, QED 0.38
Compound (SMILES): CC(=O)O[C@H]1O[C@@H](C)[C@@H]2[C@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]3CCCC[C@@H]3C[C@H]12
InChIKey: BQTGXDXNXYXRIJ-BHKKRPJDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]quinuclidinyl benzilate ([3H]QNB)
Measurement: Kd = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 389.58, ALogP 4.78, HBA 4, HBD 0, PSA 38.77, QED 0.51
Compound (SMILES): CC(S)C(=O)NCC(=O)O
InChIKey: YTGJWQPHMWSCST-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 163.2, ALogP -0.49, HBA 3, HBD 3, PSA 66.4, QED 0.49
Compound (SMILES): C[C@@H]1O[C@H](OC(=O)C(C)(C)C)[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]21
InChIKey: VGEVZGPUSONIIS-FCWAOUHXSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]quinuclidinyl benzilate ([3H]QNB)
Measurement: Kd = 464 nM (pChEMBL 6.329999923706055)
Descriptors: MW 431.66, ALogP 5.81, HBA 4, HBD 0, PSA 38.77, QED 0.42
Compound (SMILES): Oc1ccc(Cc2nccc3cc(O)c(O)cc23)cc1O
InChIKey: MXQKCNCLQIHHJA-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 283.28, ALogP 2.65, HBA 5, HBD 4, PSA 93.81, QED 0.54
Compound (SMILES): N#Cc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: NVWTWHYQHRAFNN-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 339.37, ALogP 5.42, HBA 2, HBD 1, PSA 52.47, QED 0.54
Compound (SMILES): N=C(N)Nc1cccc(C(=O)Nc2ccc(SC(CC(=O)O)c3cccnc3)cc2)c1
InChIKey: DKIPXVAZUQYHHQ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: CEMD9 cell adhesion via integrin alpha4-beta1 to VCAM1
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 435.51, ALogP 3.95, HBA 5, HBD 5, PSA 141.19, QED 0.2
Compound (SMILES): C[C@@H]1OC[C@H]2C[C@H]3CCCC[C@@H]3[C@@H](/C=C/[C@H]3CCC[C@H](C)N3C)[C@H]21
InChIKey: QKDNPBUJYWWETN-RRAGSXFASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]quinuclidinyl benzilate ([3H]QNB)
Measurement: Kd = 353 nM (pChEMBL 6.449999809265137)
Descriptors: MW 331.54, ALogP 4.89, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): CCOC(=O)c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XFJBPPZDGUTGDU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 386.43, ALogP 5.73, HBA 3, HBD 1, PSA 54.98, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: GSQDVEYSGMKGJU-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 359.36, ALogP 5.46, HBA 3, HBD 1, PSA 71.82, QED 0.39
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIKey: PUXBGTOOZJQSKH-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 273.72, ALogP 4.16, HBA 1, HBD 2, PSA 53.09, QED 0.74
Compound (SMILES): CCCc1ccc(Oc2cccc(CCCC(P(=O)([O-])[O-])S(=O)(=O)[O-])c2)cc1.[K+].[K+].[K+]
InChIKey: BIIJHFCNRCUXHX-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus dehydrosqualene synthase expressed in Escherichia coli BL21 (DE3) cells by continuous spectrophotometric assay
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 428.44, ALogP 4.15, HBA 4, HBD 3, PSA 121.13, QED 0.38
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2Cc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: URICZRVIRBVUTN-UHFFFAOYSA-K
Target: Squalene synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P37268
Assay: Inhibition of human recombinant squalene synthase expressed in Escherichia coli BL21 (DE3) cells assessed as formation of 1,10-dioic acid metabolite by liquid scintillation
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 476.49, ALogP 4.78, HBA 4, HBD 3, PSA 121.13, QED 0.28
Compound (SMILES): CCCOc1ccc(Br)cc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: HHBOWXZOLYQFNY-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 467.79, ALogP 7.62, HBA 2, HBD 1, PSA 37.91, QED 0.32
Compound (SMILES): CCOP(=S)(OCC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: LCCNCVORNKJIRZ-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.27, ALogP 3.27, HBA 6, HBD 0, PSA 70.83, QED 0.44
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: PGJYWMVUWDKZMU-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 805.34, ALogP -0.03, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): CCCOc1cccc(OCCC)c1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: RYGNZEQECYUPSL-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 446.98, ALogP 7.64, HBA 3, HBD 1, PSA 47.14, QED 0.29
Compound (SMILES): CC(C)COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: FFRLVMNTSSMAOD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity determined by reduction in binding of 125 I-glucagon to the human glucagon receptor expressed on CHO cells in absence of Mg+2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 402.93, ALogP 7.1, HBA 2, HBD 1, PSA 37.91, QED 0.37
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: QALQZIUEBLVALT-YDPTYEFTSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 800.92, ALogP -0.68, HBA 9, HBD 10, PSA 306.69, QED 0.03
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: DEKJJIFFJPAHRM-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 849.79, ALogP 0.08, HBA 8, HBD 10, PSA 297.46, QED 0.03
Compound (SMILES): COP(=S)(OC)Oc1ccc([N+](=O)[O-])cc1
InChIKey: RLBIQVVOMOPOHC-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Concentration Response Confirmation Assay for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2, Fluorescein Fluoroprobe. (Class of assay: confirmatory) [Related pubchem assays: 1469 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 263.21, ALogP 2.49, HBA 6, HBD 0, PSA 70.83, QED 0.46
Compound (SMILES): CC12CCCC1C1CCC3=CC(=O)C=CC3(C)C1CC2
InChIKey: IQUXBKUKXDWZLA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Competitive inhibition of binding to human placental aromatase Cytochrome P450 19A1
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 270.42, ALogP 4.68, HBA 1, HBD 0, PSA 17.07, QED 0.62
Compound (SMILES): CCCNc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: BROAIVAKWDNNHD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of [125I]glucagon to the human glucagon receptor (GGR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 387.91, ALogP 6.89, HBA 2, HBD 2, PSA 40.71, QED 0.38
Compound (SMILES): NCCC1c2ccccc2Cc2ccccc21
InChIKey: OWPHKTVZEZNCMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 223.32, ALogP 3.07, HBA 1, HBD 1, PSA 26.02, QED 0.83
Compound (SMILES): CCc1cc(-c2cc(NC(=O)C3Cc4ccc5ccccc5c4C3)[nH]n2)ccn1
InChIKey: MYKLSWAEPUDUOD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Inhibition of [125I]PYY binding to human recombinant Neuropeptide Y receptor type 5 in LMtk-cells
Measurement: Ki = 3.5 nM (pChEMBL 8.460000038146973)
Descriptors: MW 382.47, ALogP 4.54, HBA 3, HBD 2, PSA 70.67, QED 0.54
Compound (SMILES): O=C(O)CC1CCNC1
InChIKey: OUENRUZPZZFMCA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Mus musculus
UniProt: P31648
Assay: Inhibition of mouse GAT1 expressed in HEK293 cells assessed as reduction in [3H]GABA uptake preincubated for 25 mins followed by [3H]GABA addition and measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 4073.8 nM (pChEMBL 5.389999866485596)
Descriptors: MW 129.16, ALogP 0.07, HBA 2, HBD 2, PSA 49.33, QED 0.55
Compound (SMILES): COP(=O)(OC)Oc1ccc([N+](=O)[O-])c(C)c1
InChIKey: MJNAIAPNXYJWCT-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Laodelphax striatella
UniProt: K4JQ36
Assay: Inhibition of acetylcholinesterase in Laodelphax striatella Kumamoto (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 261.17, ALogP 2.68, HBA 6, HBD 0, PSA 87.9, QED 0.46
Compound (SMILES): O=C(Nc1ccccc1)c1c(SSc2[nH]c3ccccc3c2C(=O)Nc2ccccc2)[nH]c2ccccc12
InChIKey: QUFRAHTWCZTVHT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 534.67, ALogP 7.95, HBA 4, HBD 4, PSA 89.78, QED 0.16
Compound (SMILES): CC[C@@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCN=C(N)N)NC(=O)OCc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1ccccc1)C(=O)O
InChIKey: OLNTVIBFXQVIFO-LSZQVHSNSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Inhibition of Angiotensin II receptor, type 2
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 1051.22
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(c1)C(Cc1nnn[nH]1)c1ccccc1-2
InChIKey: DYYWUYUUDYPWON-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Antagonist activity at angiotensin AT1 receptor in rabbit aortic strip assessed as inhibition of angiotensin 2-induced contractile response
Measurement: Kd = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 435.54, ALogP 4.53, HBA 6, HBD 1, PSA 85.17, QED 0.44
Compound (SMILES): O=C(O)[C@H]1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: TXQKSMSLZVKQBI-FQEVSTJZSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3ccc(-c4cccc5ccccc45)cc3)CC2)c2ccccc2)cc1
InChIKey: GRVRNLKREJUWJW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 4160 nM (pChEMBL 5.380000114440918)
Descriptors: MW 511.71, ALogP 8.92, HBA 2, HBD 0, PSA 12.47, QED 0.2
Compound (SMILES): CC(C)c1ccc(CN2CCCC(CCOC(c3ccccc3)c3ccccc3)C2)cc1
InChIKey: WZIMAOZBBMLXCC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 427.63, ALogP 7.22, HBA 2, HBD 0, PSA 12.47, QED 0.36
Compound (SMILES): Oc1cccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: SOBPPXGAFPCHFE-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 984 nM (pChEMBL 6.010000228881836)
Descriptors: MW 401.55, ALogP 5.8, HBA 3, HBD 1, PSA 32.7, QED 0.52
Compound (SMILES): CNCCCC1c2ccccc2Cc2ccccc21
InChIKey: HMWYNGSUVFCIHB-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 251.37, ALogP 3.72, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): NCCCC1c2ccccc2Cc2ccccc21
InChIKey: AUTKMGMMFJXIDV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Displacement of [3H]chlorphniramine from human histamine H1 receptor expressed in cells
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 237.35, ALogP 3.46, HBA 1, HBD 1, PSA 26.02, QED 0.87
Compound (SMILES): c1ccc(CN2CCC(CCNC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: QZYPZMPVLWCVLI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity at serotonin transporter in rat striatum by [3H]- citalopram displacement.
Measurement: IC50 = 1560 nM (pChEMBL 5.809999942779541)
Descriptors: MW 384.57, ALogP 5.67, HBA 2, HBD 1, PSA 15.27, QED 0.54
Compound (SMILES): COC(=O)c1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: ZNYMHPBIOCZAJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 443.59, ALogP 5.88, HBA 4, HBD 0, PSA 38.77, QED 0.39
Compound (SMILES): c1ccc(C(OCCC2CCN(Cc3ccc(-c4ccc5ccccc5c4)cc3)CC2)c2ccccc2)cc1
InChIKey: RDRBURWAZXJPSR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 511.71, ALogP 8.92, HBA 2, HBD 0, PSA 12.47, QED 0.2
Compound (SMILES): CN(C)CC1c2ccccc2Cc2ccccc21
InChIKey: FCRIMCQUUZFBDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from 5-hydroxytryptamine 2A receptor expressed NIH3T3 cells
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 237.35, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CCCCCN(C(=O)NC)c1ccc2nc(CCCC)n(Cc3ccc(NC(=O)c4c(Cl)ccc(Cl)c4C(=O)O)cc3)c2c1
InChIKey: ZHWGRXBJGUEATA-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: Ki value was evaluated against Angiotensin II receptor, type 2
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 638.6, ALogP 8.02, HBA 5, HBD 3, PSA 116.56, QED 0.13
Compound (SMILES): CCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](Cc1csc2ccccc12)C(=O)NCC(N)=O
InChIKey: OTSNJPKIYDJHBN-ZXYZSCNASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Effective concentration against hMC1R using HEK293 cells was determined by measuring the cAMP accumulation
Measurement: EC50 = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 787.95, ALogP 0.05, HBA 9, HBD 9, PSA 281.67, QED 0.03
Compound (SMILES): c1ccc(-c2c(SSc3[nH]c4ccccc4c3-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: OOMNEOSPLONJPF-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 448.62, ALogP 8.78, HBA 2, HBD 2, PSA 31.58, QED 0.26
Compound (SMILES): NOCC(=O)O
InChIKey: NQRKYASMKDDGHT-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 91.07, ALogP -1.04, HBA 3, HBD 2, PSA 72.55, QED 0.43
Compound (SMILES): C[C@H](O)[C@H]1[C@@H](CO)C[C@H]2CCCC[C@@H]2[C@H]1/C=C/[C@H]1CCC[C@H](C)N1C
InChIKey: VPLZUHNLPZRDQE-RRAGSXFASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against M2 receptor in rat brainstem cells using radioligand [3H]quinuclidinyl benzilate ([3H]QNB)
Measurement: Kd = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 349.56, ALogP 3.85, HBA 3, HBD 2, PSA 43.7, QED 0.76
Compound (SMILES): Cn1c(SSc2c(C(=O)NCC(O)CO)c3ccccc3n2C)c(C(=O)NCC(O)CO)c2ccccc21
InChIKey: KPBMHVLQNHPHLP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 22500 nM (pChEMBL 4.650000095367432)
Descriptors: MW 558.68, ALogP 1.64, HBA 10, HBD 6, PSA 148.98, QED 0.15
Compound (SMILES): Cn1c(SSc2c(C(=O)NCC(=O)O)c3ccccc3n2C)c(C(=O)NCC(=O)O)c2ccccc21
InChIKey: MWSDPGNRCYVMGL-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 526.6, ALogP 3.1, HBA 8, HBD 4, PSA 142.66, QED 0.24
Compound (SMILES): O=C(Nc1cc(-c2ccc(Cl)cc2)n[nH]1)C1Cc2ccccc2C1
InChIKey: KPCZQZCMHFPJAP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: Displacement of [125I]PYY from human recombinant Y5 receptor expressed in mouse LMtk cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 337.81, ALogP 4.08, HBA 2, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): Cc1cccc(N2CCN(CCCCOc3ccc4c(c3)NC(=O)CC4)CC2)c1C
InChIKey: ROIODKFPKIFWND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 407.56, ALogP 4.17, HBA 4, HBD 1, PSA 44.81, QED 0.7
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCCCC(=O)NCCO
InChIKey: YDKRGMXLBRWZJR-KTKRTIGZSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor in the presence of PMSF (experiment 2)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 353.59, ALogP 5.91, HBA 2, HBD 2, PSA 49.33, QED 0.22
Compound (SMILES): CN(C(=O)c1c(SSc2c(C(=O)N(C)c3ccccc3)c3ccccc3n2C)n(C)c2ccccc12)c1ccccc1
InChIKey: TVCIQZVHRQGTLE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 590.77, ALogP 8.02, HBA 6, HBD 0, PSA 50.48, QED 0.18
Compound (SMILES): O=C(NCCCCCCNC(=O)ON=C1CCCCC1)ON=C1CCCCC1
InChIKey: RXSVYGIGWRDVQC-UHFFFAOYSA-N
Target: Diacylglycerol lipase-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y4D2
Assay: Inhibition of human DAGLalpha
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 394.52, ALogP 4.64, HBA 6, HBD 2, PSA 101.38, QED 0.34
Compound (SMILES): COC(=O)c1ccc(CNC(=O)c2c(SSc3c(C(=O)NCc4ccc(C(=O)OC)cc4)c4ccccc4n3C)n(C)c3ccccc23)cc1
InChIKey: JZYBVZISBBJZHT-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 706.85, ALogP 6.9, HBA 10, HBD 2, PSA 120.66, QED 0.11
Compound (SMILES): CC(=O)c1c(SSc2c(C(C)=O)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: TTWGTAOWALLDCB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 11500 nM (pChEMBL 4.940000057220459)
Descriptors: MW 408.55, ALogP 5.87, HBA 6, HBD 0, PSA 44, QED 0.31
Compound (SMILES): Cn1c(SSc2c(C(=O)NCc3ccc(C(=O)O)cc3)c3ccccc3n2C)c(C(=O)NCc2ccc(C(=O)O)cc2)c2ccccc21
InChIKey: DNHRXRSIPPWDII-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 678.79, ALogP 6.73, HBA 8, HBD 4, PSA 142.66, QED 0.11
Compound (SMILES): N#Cc1ccccc1N1CCN(CCCCOc2ccc3c(c2)NC(=O)CC3)CC1
InChIKey: VTESYDIGEMNUCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Agonist activity at human D2L receptor expressed in HEK293T cells coexpressing Gi subunit assessed as inhibition of isoproterenol-stimulated cAMP production by luminescence assay
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 404.51, ALogP 3.42, HBA 5, HBD 1, PSA 68.6, QED 0.72
Compound (SMILES): Cn1c(SSc2c(C(=O)NCc3ccccc3)c3ccccc3n2C)c(C(=O)NCc2ccccc2)c2ccccc21
InChIKey: WQRADLHSHDAHEX-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 590.77, ALogP 7.33, HBA 6, HBD 2, PSA 68.06, QED 0.17
Compound (SMILES): CN(C)CCNC(=O)c1c(SSc2c(C(=O)NCCN(C)C)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: ASAVPQOOHXZTPY-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 15200 nM (pChEMBL 4.820000171661377)
Descriptors: MW 552.77, ALogP 4.05, HBA 8, HBD 2, PSA 74.54, QED 0.27
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc2c(ccn2C(=O)c2cccc(-c3nn[nH]n3)c2)c1
InChIKey: GHEPQWYZEHGRBP-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibitory activity at Angiotensin II type 2 receptor.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 476.54, ALogP 4.48, HBA 8, HBD 1, PSA 107.17, QED 0.39
Compound (SMILES): NCCc1c[nH]c2ccc(OCC(=O)N3CCN(c4cccc5ccccc45)CC3)cc12
InChIKey: FYCXANKHKYEXTR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards cloned human 5-hydroxytryptamine 1D receptor beta was determined
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 428.54, ALogP 3.55, HBA 4, HBD 2, PSA 74.59, QED 0.49
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](C)c1ccc(OCC2CCCCC2)c(C(N)=O)c1
InChIKey: OLJMSXRNFOUYJF-XDHUDOTRSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Binding affinity against Src SH2 domain in competitive fluorescence polarization assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 561.57, ALogP 3.14, HBA 6, HBD 5, PSA 177.28, QED 0.25
Compound (SMILES): Cc1c(SSc2c(C)c3ccccc3n2C)n(C)c2ccccc12
InChIKey: LFPNZTJLTAKKLM-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 352.53, ALogP 6.09, HBA 4, HBD 0, PSA 9.86, QED 0.41
Compound (SMILES): Cn1c(SSc2c(C(=O)c3ccco3)c3ccccc3n2C)c(C(=O)c2ccco2)c2ccccc21
InChIKey: VBVPZSVKUYZRHE-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration of the against pp60v-src tyrosine kinase obtained from v-src baculovirus-infected insect cells
Measurement: IC50 = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 512.61, ALogP 7.12, HBA 8, HBD 0, PSA 70.28, QED 0.17
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NCCCCO
InChIKey: RLJLCJZUZZVRKX-DOFZRALJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity against the cannabinoid receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.23
Compound (SMILES): CC#Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: AIFHDJKXLWJZQA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 2410 nM (pChEMBL 5.619999885559082)
Descriptors: MW 423.6, ALogP 6.47, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): C=Cc1ccc(CN2CCC(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: HWRVHTODBCXJNV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]- citalopram binding to Serotonin transporter
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 411.59, ALogP 6.74, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)NC(C)(C)CO
InChIKey: BJEGAFQVEFFEEW-GKFVBPDJSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: In vitro binding affinity was determined against rat brain Cannabinoid receptor 1
Measurement: Ki = 161.8 nM (pChEMBL 6.789999961853027)
Descriptors: MW 375.6, ALogP 6.02, HBA 2, HBD 2, PSA 49.33, QED 0.26