lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cnc(CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIKey: UMWOIINMVWIDMB-HYBHZXASSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 652.86, ALogP 2.33, HBA 7, HBD 3, PSA 156.49, QED 0.34
Compound (SMILES): Cn1cncc1CC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: RPBDHIOXHLKZGJ-HYBHZXASSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 652.86, ALogP 2.33, HBA 7, HBD 3, PSA 156.49, QED 0.34
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CNC1=O)C2
InChIKey: CYAAOSBKNSIHNT-BNIKKZEQSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 485.65, ALogP 3.04, HBA 4, HBD 1, PSA 86.79, QED 0.66
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)C2
InChIKey: HUBWQAUQKKUZCD-WIIJNUNGSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 530.74, ALogP 2.2, HBA 5, HBD 3, PSA 135.59, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@H](N)CCC(N)=O)C2
InChIKey: HUBWQAUQKKUZCD-NONBHWBCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 530.74, ALogP 2.2, HBA 5, HBD 3, PSA 135.59, QED 0.47
Compound (SMILES): Cc1cc2nc3nc(N)nc(NS(=O)(=O)c4cc(C)c(Cl)cc4S)n3c2cc1C
InChIKey: CHHJWCWSVLKSCC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 4265.8 nM (pChEMBL 5.369999885559082)
Descriptors: MW 448.96, ALogP 3.53, HBA 8, HBD 3, PSA 115.27, QED 0.41
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)nc3nc4ccccc4n23)c(S)cc1Cl
InChIKey: PAVXKKGBFDTMOF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 7762.47 nM (pChEMBL 5.110000133514404)
Descriptors: MW 420.91, ALogP 2.91, HBA 8, HBD 3, PSA 115.27, QED 0.44
Compound (SMILES): Cc1ccnc(NS(=O)(=O)c2ccc(/N=N/c3cc4ccccc4c(C(=O)O)c3O)cc2)n1
InChIKey: JZLPUVLJTQAKEQ-OCEACIFDSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 32359.37 nM (pChEMBL 4.489999771118164)
Descriptors: MW 463.48, ALogP 4.56, HBA 8, HBD 3, PSA 154.2, QED 0.35
Compound (SMILES): Cc1cc(C(F)(F)F)cc(-n2nc(NS(=O)(=O)c3cc(C)c(Cl)cc3S)nc2N)n1
InChIKey: PKUWAADOJBXUKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 478.91, ALogP 3.62, HBA 8, HBD 3, PSA 115.79, QED 0.49
Compound (SMILES): Cc1cc(S(=O)(=O)Nc2nc(N)n(-c3ccccc3)n2)c(S)cc1Cl
InChIKey: VSKAITXBYUPJDI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against DNA strand transfer by HIV integrase
Measurement: IC50 = 13182.57 nM (pChEMBL 4.880000114440918)
Descriptors: MW 395.9, ALogP 2.9, HBA 7, HBD 3, PSA 102.9, QED 0.59
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CC(CCC(=O)O)C1=O)C2
InChIKey: DBPQXDYXFWSSCU-WKBYALOHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 556.73, ALogP 3.73, HBA 5, HBD 1, PSA 112.06, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(CCCn3ccnc3)C1=O)C2
InChIKey: OHXUQLIGLCELSJ-UQXOEWSESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 593.79, ALogP 4.04, HBA 6, HBD 0, PSA 95.82, QED 0.43
Compound (SMILES): CCOC(=O)CCC(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: JUQIJBWAKSXUMM-HXVQJGFHSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 530.73, ALogP 3.95, HBA 5, HBD 1, PSA 92.78, QED 0.51
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CCC1=O)C2
InChIKey: TUMQIIANWBXIDF-SBQVMTCPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 484.66, ALogP 3.64, HBA 4, HBD 0, PSA 74.76, QED 0.61
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CN)C1=O)C2
InChIKey: AOHLYYLXWGWSJO-KZVAKWDOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 514.69, ALogP 2.37, HBA 5, HBD 2, PSA 112.81, QED 0.59
Compound (SMILES): O=C1NCc2nc(NCc3ccccc3)ccc2N1c1c(Cl)cccc1Cl
InChIKey: MMTMXZSEBRNKFX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15759
Assay: Inhibitory activity against mitogen-activated protein kinase p38 beta
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 399.28, ALogP 5.36, HBA 3, HBD 2, PSA 57.26, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C(N)CC[N+](=O)[O-])C2
InChIKey: OPYPHGRJQHBHFM-XPGHFMRJSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 532.71, ALogP 2.6, HBA 6, HBD 2, PSA 135.64, QED 0.39
Compound (SMILES): CN(CCc1ccc(C(=O)O)cc1)S(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1
InChIKey: KZVHHFUKPTXKTE-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 526.61, ALogP 5.53, HBA 5, HBD 1, PSA 96.8, QED 0.27
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C1CCCCC1)C2
InChIKey: SMZMNJFFHQLHHM-MQRABVPWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.76, ALogP 5.19, HBA 3, HBD 1, PSA 66.48, QED 0.59
Compound (SMILES): CC(C)C(=O)c1ccc(OCCCc2c[nH]cn2)cc1.O=C(O)/C=C\C(=O)O
InChIKey: BBPQXUPQVHJQCY-BTJKTKAUSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Activity against Histamine H3 receptor on synaptosomes of rat cerebral cortex.
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 272.35, ALogP 3.26, HBA 3, HBD 1, PSA 54.98, QED 0.62
Compound (SMILES): O=C(O)c1ccc(CCCCOc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: JIIDDHRHKUIWRC-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 477.56, ALogP 7.07, HBA 4, HBD 1, PSA 68.65, QED 0.22
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1cccnc1)C2
InChIKey: UHAAABVBSFIWRT-OBZNHSRCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.7, ALogP 4.32, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1ccncc1)C2
InChIKey: PPFHOCOROALDFI-OBZNHSRCSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 507.7, ALogP 4.32, HBA 4, HBD 1, PSA 79.37, QED 0.65
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CN(Cc3nn[nH]n3)C1=O)C2
InChIKey: TWWCJZNLFSENAH-WOIMOHSLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 567.72, ALogP 2.47, HBA 7, HBD 1, PSA 132.46, QED 0.53
Compound (SMILES): CC(=O)N[C@@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: ZLUILTZQJPVJRD-QFZWGZQFSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 444.64, ALogP 3.63, HBA 3, HBD 1, PSA 66.48, QED 0.77
Compound (SMILES): O=C(O)c1cccc(CCOCc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)c1
InChIKey: UDMFIQHJTZBXAI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y271
Assay: Antagonist activity at CysLT1 receptor in human dU937 cells assessed as inhibition of LTD4-induced increase of calcium level treated 30 mins before LTD4 challenge
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 463.53, ALogP 6.42, HBA 4, HBD 1, PSA 68.65, QED 0.26
Compound (SMILES): CCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3c(=O)c4ccccc4oc3c2)c1
InChIKey: XXYOHHNGEKCFAK-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChE
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 488.58, ALogP 5.74, HBA 6, HBD 1, PSA 81.01, QED 0.21
Compound (SMILES): Cn1cnc(CC(=O)N[C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)c1
InChIKey: PFIPCRNFBIQXNW-NUJSINJASA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 524.73, ALogP 3.58, HBA 5, HBD 1, PSA 84.3, QED 0.63
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)/C(=N\O)C2
InChIKey: KWHNTRRNUKOWCE-WQBDFVNYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 416.59, ALogP 3.95, HBA 4, HBD 1, PSA 69.97, QED 0.6
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@H](O)C2
InChIKey: WHOYCZAZHQFDDJ-KKLQWCBXSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.57, ALogP 3.56, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N)C2
InChIKey: TZHCWDOORMHKCA-QMHWCDLVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 402.6, ALogP 3.45, HBA 3, HBD 1, PSA 63.4, QED 0.84
Compound (SMILES): CN(C)CC1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: ZOPTUHMWTVWMAV-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 521.69, ALogP 6.68, HBA 4, HBD 1, PSA 52.65, QED 0.31
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: CXHJNNWSUQXDQD-HAWNEHGESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 1500.82
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccccc2)[C@@H](C)O)CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: BOOYIIHOMIIRQN-MNUBKGRXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 1514.81
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CS)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(N)=O
InChIKey: SBQRDAVICBPGQR-MNUBKGRXSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 22.3 nM (pChEMBL 7.650000095367432)
Descriptors: MW 1516.82
Compound (SMILES): O=C(O)CC1CCN(C(=O)c2ccc(NC(=O)c3ccccc3-c3ccccc3)cc2)c2ccccc2S1
InChIKey: NGYIKLFRMYALTL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Ability to displace [3H]arginine vasopressin in cloned human V1a receptor
Measurement: IC50 = 729 nM (pChEMBL 6.139999866485596)
Descriptors: MW 522.63, ALogP 6.59, HBA 4, HBD 2, PSA 86.71, QED 0.3
Compound (SMILES): CCCCOc1nccnc1C1=CCCN(C)C1
InChIKey: CLUKDOZZXVYGII-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 247.34, ALogP 2.37, HBA 4, HBD 0, PSA 38.25, QED 0.75
Compound (SMILES): Cc1[nH]c2cccc(NC(=O)c3ccc(F)cc3)c2c1CCN(C)C
InChIKey: WMCLJWPYJWRZJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity towards human 5-hydroxytryptamine 1A receptor was determined using [3H]-5-HT as radioligand
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 339.41, ALogP 3.97, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)N(CCC(=O)O)CCc1c[nH]cn1)C2
InChIKey: FXKGSLOULRBCHE-YFCBNTRVSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 611.81, ALogP 3.94, HBA 5, HBD 3, PSA 135.7, QED 0.37
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1cccnc1)C2
InChIKey: IFJARNJJSHNILC-MQRABVPWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 521.73, ALogP 4.25, HBA 4, HBD 1, PSA 79.37, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(N)=O)C2
InChIKey: SCVJPKXQYIMBID-LJFZDNNRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 445.63, ALogP 3.16, HBA 3, HBD 2, PSA 92.5, QED 0.75
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)[C@@H](Cc1c[nH]cn1)NC(=O)CCC(N)=O)C2
InChIKey: DBFLKUZWJVVUHI-KSRTZFIWSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 638.84, ALogP 2.32, HBA 6, HBD 4, PSA 167.35, QED 0.29
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)N(C)C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: RIXUVXTZZUBNCB-BMTNGAPESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 1.03 nM (pChEMBL 8.989999771118164)
Descriptors: MW 1333.61
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@](C)(Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: OJHUMVHGFFHCAD-NWKUAFPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards rat Opioid receptor mu 1 expressed in CHO cells of chinese hamster ovary was determined using [3H]DAMGO
Measurement: Ki = 3.24 nM (pChEMBL 8.489999771118164)
Descriptors: MW 1333.61
Compound (SMILES): c1csc(-c2n[nH]cc2-c2ccnc3ccccc23)c1
InChIKey: IPYHSGOSLLXUJY-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.35, ALogP 4.35, HBA 3, HBD 1, PSA 41.57, QED 0.59
Compound (SMILES): c1ccc(-c2n[nH]c(C3CC3)c2-c2ccnc3ccccc23)nc1
InChIKey: KUWVOCJVMUNDRT-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 312.38, ALogP 4.56, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): Cc1cccc(-c2[nH]nc(C)c2-c2ccnc3ccccc23)n1
InChIKey: AMZUNRUJZDTWPE-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 300.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.46, QED 0.6
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)NCC3
InChIKey: ZXLDQJLIBNPEFJ-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 216.28, ALogP 2.38, HBA 2, HBD 2, PSA 37.05, QED 0.77
Compound (SMILES): CC1=NCCc2c1[nH]c1cc(O)ccc21
InChIKey: RHVPEFQDYMMNSY-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 200.24, ALogP 2.24, HBA 2, HBD 2, PSA 48.38, QED 0.67
Compound (SMILES): COc1ccc2c3c([nH]c2c1)C(C)=NCC3
InChIKey: RERZNCLIYCABFS-UHFFFAOYSA-N
Target: CAAX prenyl protease 1 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P47154
Assay: PUBCHEM_BIOASSAY: Ste24 Inhibition Assay Measured in Biochemical System Using Plate Reader - 2034-03_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2618]
Measurement: AC50 = 2766 nM (pChEMBL 5.559999942779541)
Descriptors: MW 214.27, ALogP 2.54, HBA 2, HBD 1, PSA 37.38, QED 0.78
Compound (SMILES): O=C(O)C(=O)c1ccc(O)cc1
InChIKey: KXFJZKUFXHWWAJ-UHFFFAOYSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Homo sapiens
UniProt: Q92523
Assay: Inhibition of human CPT1B
Measurement: IC50 = 60300 nM (pChEMBL 4.21999979019165)
Descriptors: MW 166.13, ALogP 0.66, HBA 3, HBD 2, PSA 74.6, QED 0.5
Compound (SMILES): Cc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1
InChIKey: KJTYZDORHCDZPS-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase production in mink lung cells (p3TP Lux)
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 286.34, ALogP 4, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): O=C1NCCN(c2ccccc2)N1
InChIKey: PBAAMDZDOAGGRJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro 5-lipoxygenase inhibitory activity against calcium ionophore (A23187) induced LTB4 formation in rat polymorphonuclear leukocytes
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 177.21, ALogP 0.72, HBA 2, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): c1ccc(-c2c[nH]nc2-c2ccnc3ccccc23)nc1
InChIKey: NTTXUTQNMJFOSU-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 272.31, ALogP 3.69, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): Brc1cccc(-c2[nH]ncc2-c2ccnc3ccccc23)n1
InChIKey: DIDDNVPEZKJYOM-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 351.21, ALogP 4.45, HBA 3, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): CC1(C)CCCN(CCCCC2CCCc3ccccc32)C1
InChIKey: JAJILYYYWBUWHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity was tested on Dopamine receptor D2 using radioligand [3H]spiroperidol
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 299.5, ALogP 5.4, HBA 1, HBD 0, PSA 3.24, QED 0.66
Compound (SMILES): COc1cccc2c1CCCC2CCCCN1CCCC(C)(C)C1
InChIKey: WEUUSZNKIJMTMI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Evaluated for the binding affinity towards sigma 1 receptor by displacing the radioligand [3H]-SKF- 10047 in whole rat brain membrane.
Measurement: IC50 = 978 nM (pChEMBL 6.010000228881836)
Descriptors: MW 329.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): Cn1c2c(c3ccccc31)CN(CCCC(=O)c1ccc(F)cc1)CC2
InChIKey: BRAWOEHBVBILRO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 350.44, ALogP 4.34, HBA 3, HBD 0, PSA 25.24, QED 0.64
Compound (SMILES): C[C@](Cc1c[nH]c2ccccc12)(NC(=O)ON1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N1C[C@H](Oc2ccc(Cl)cc2)C[C@@H]1C(=O)O
InChIKey: XKNKIJOITBWHMM-KYAQRFMDSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Compound was tested for the affinity against Cholecystokinin type B receptor on guinea pig cortex.
Measurement: Ki = 24.1 nM (pChEMBL 7.619999885559082)
Descriptors: MW 621.13, ALogP 5.16, HBA 6, HBD 3, PSA 124.2, QED 0.32
Compound (SMILES): Fc1ccc(-c2n[nH]cc2-c2ccnc3ccccc23)nc1
InChIKey: ZATZDNPVDSSIMP-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 290.3, ALogP 3.83, HBA 3, HBD 1, PSA 54.46, QED 0.61
Compound (SMILES): FC(F)(F)c1cccc(-c2n[nH]cc2-c2ccnc3ccccc23)c1
InChIKey: UZNTWHBHIHKRLK-UHFFFAOYSA-N
Target: TGF-beta receptor type-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P36897
Assay: In vitro inhibition of transforming growth factor- beta dependent luciferase growth in mouse fibroblasts (NIH 3T3)
Measurement: IC50 = 524 nM (pChEMBL 6.28000020980835)
Descriptors: MW 339.32, ALogP 5.31, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CN1CCN(c2ccc(N)cc2)CC1
InChIKey: MOZNZNKHRXRLLF-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 191.28, ALogP 1.02, HBA 3, HBD 1, PSA 32.5, QED 0.67
Compound (SMILES): c1ccc(OCCCN2CCc3c([nH]c4ccccc34)C2)cc1
InChIKey: KFEQSXYFANTPFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity towards rat 5-hydroxytryptamine 2C receptor expressed in A-9 cells using [3H]mesulergine as radioligand
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 306.41, ALogP 4, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: YXAKCQIIROBKOP-HSSGTREWSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3-beta using prephosphorylated polypeptide as substrate incubated for 30 mins by Glo-type luminescence assay
Measurement: IC50 = 8390 nM (pChEMBL 5.079999923706055)
Descriptors: MW 308.33, ALogP 3.84, HBA 4, HBD 3, PSA 77.76, QED 0.45
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)/C=C/c1ccc(O)cc1
InChIKey: FTEGUKWEUQPKIS-YDWXAUTNSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Inhibition of human 11beta-HSD1 transfected in CHOP cells
Measurement: IC50 = 832 nM (pChEMBL 6.079999923706055)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 57.53, QED 0.83
Compound (SMILES): O=C1/C(=C/c2ccc(O)c(O)c2)Cc2ccccc21
InChIKey: PPOMQCAGVJQMEO-KPKJPENVSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as substrate
Measurement: IC50 = 12900 nM (pChEMBL 4.889999866485596)
Descriptors: MW 252.27, ALogP 2.92, HBA 3, HBD 2, PSA 57.53, QED 0.61
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3Cl)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: BRHLUELBKABILP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Fyn (SINGLE PROTEIN), Homo sapiens
UniProt: P06241
Assay: Inhibition of Fyn-transformed rat fibroblast proliferation in anchorage independent assay
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 487.39, ALogP 5.27, HBA 7, HBD 1, PSA 79.64, QED 0.43
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](O)[C@@H](O)[C@H]1O
InChIKey: VFKHECGAEJNAMV-HETMPLHPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of human recombinant SAHH
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 251.25, ALogP -1.56, HBA 8, HBD 4, PSA 130.31, QED 0.48
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: NIEYJJXWPSBIJP-JONZOVCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 was determined in electrically induced smooth muscle contractions of mouse vas deferens (MVD)
Measurement: IC50 = 1.89 nM (pChEMBL 8.720000267028809)
Descriptors: MW 792.98, ALogP 1.84, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CCCN(CCC)C(CC)Cc1ccc(OC)c(OCCc2ccccc2)c1
InChIKey: ONKSXNPGHPILCI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.58, ALogP 5.76, HBA 3, HBD 0, PSA 21.7, QED 0.44
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(F)ccc3[nH]2)CC1
InChIKey: MIGREITXIMIAAD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]- histamine from the recombinant human histamine H4 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 261.3, ALogP 1.69, HBA 2, HBD 1, PSA 39.34, QED 0.85
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(Cl)ccc3[nH]2)CC1
InChIKey: HUQJRYMLJBBEDO-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to histamine H4 receptor
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 277.76, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): NC(=O)c1ccc(NC(=O)N2CCC3C2C(=O)N3OS(=O)(=O)[O-])cc1.[Na+]
InChIKey: OAKGOJCUHFEEFK-UHFFFAOYSA-M
Target: Beta-lactamase (SINGLE PROTEIN), Enterobacter cloacae
UniProt: P05364
Assay: Inhibition of beta-lactamase of Escherichia coli TEM-3 (class C)
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 370.34, ALogP -0.66, HBA 6, HBD 3, PSA 159.34, QED 0.47
Compound (SMILES): N#Cc1ccc(OCCCN2CCCCC2)cc1
InChIKey: RHMNKKOAWUCDRK-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to the human histamine H4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 244.34, ALogP 2.81, HBA 3, HBD 0, PSA 36.26, QED 0.75
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCCCNC(=O)CC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: UACUTZCMVVGDIS-YXOOPPKZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 880.01, ALogP -1.23, HBA 11, HBD 11, PSA 330.34, QED 0.13
Compound (SMILES): COc1ccc(NC(=O)c2ccc(-c3ccc(C4=NC(C)ON4)cc3C)cc2)cc1N1CCN(C)CC1
InChIKey: IZWVNIOBAHBJRE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Cos-7 cells
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 499.62, ALogP 4.3, HBA 7, HBD 2, PSA 78.43, QED 0.53
Compound (SMILES): CN1CCN(C(=O)c2cc3ccccc3[nH]2)CC1
InChIKey: YHFMZBHLJMFAID-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor E182'5.46Q mutant transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 243.31, ALogP 1.56, HBA 2, HBD 1, PSA 39.34, QED 0.83
Compound (SMILES): Cc1ccc(-c2cc(C(=O)O)[nH]n2)cc1
InChIKey: BGTWUOQARPOYER-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 202.21, ALogP 2.08, HBA 2, HBD 2, PSA 65.98, QED 0.78
Compound (SMILES): O=C(O)c1cc(-c2ccc(Cl)cc2)[nH]n1
InChIKey: WYTQCLKZYRFUIQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia coli preincubated for 15 mins by stopped flow CO2 hydration method
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 222.63, ALogP 2.43, HBA 2, HBD 2, PSA 65.98, QED 0.82
Compound (SMILES): O=C(O)c1n[nH]c2c1CCC2
InChIKey: FCYBBDFUBSEGMX-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q9EP66
Assay: Agonist activity against mouse GPR109a assessed as forskolin-induced cAMP accumulation
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 152.15, ALogP 0.6, HBA 2, HBD 2, PSA 65.98, QED 0.62
Compound (SMILES): COc1ccc2ccc(N3CCNCC3)cc2c1
InChIKey: FRTFBUOBLXTGSL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Cos-7 cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 242.32, ALogP 2.26, HBA 3, HBD 1, PSA 24.5, QED 0.87
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)N1CCNCC1
InChIKey: FIVCRRVYLAXYFC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Binding affinity to histamine H4 receptor (unknown origin) assessed as inhibition constant
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 229.28, ALogP 1.21, HBA 2, HBD 2, PSA 48.13, QED 0.77
Compound (SMILES): O=C(/C=C(O)/C=C/c1ccc(O)c(O)c1)/C=C/c1ccc(O)c(O)c1
InChIKey: MQHBAUYEIFLTRU-XVVYLEPSSA-N
Target: Protein kinase C theta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q04759
Assay: Binding affinity to GST-tagged PKCtheta expressed in Escherichia coli BL21(DE3) by fluorescence quenching
Measurement: EC50 = 6570 nM (pChEMBL 5.179999828338623)
Descriptors: MW 340.33, ALogP 3.25, HBA 6, HBD 5, PSA 118.22, QED 0.25
Compound (SMILES): c1cc(OCCCN2CCCCC2)ccc1CN1CCCCC1
InChIKey: PTKHFRNHJULJKT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine-induced inhibition of forskolin- stimulated cAMP accumulation in SK-N-MC cells overexpressing the human Histamine H3 receptor
Measurement: Kd = 0.1445 nM (pChEMBL 9.84000015258789)
Descriptors: MW 316.49, ALogP 3.93, HBA 3, HBD 0, PSA 15.71, QED 0.71
Compound (SMILES): O=C(O)c1n[nH]c2c1CCCC2
InChIKey: LWXNHFZBFJMHGU-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 166.18, ALogP 0.99, HBA 2, HBD 2, PSA 65.98, QED 0.65
Compound (SMILES): O=C(O)c1cc[nH]n1
InChIKey: KOPFEFZSAMLEHK-UHFFFAOYSA-N
Target: Hydroxycarboxylic acid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDS4
Assay: Agonist activity at human GPR109a expressed in human adipocytes assessed as decrease in intracellular cAMP level by HTRF assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 112.09, ALogP 0.11, HBA 2, HBD 2, PSA 65.98, QED 0.54
Compound (SMILES): NCCNC(=O)c1ccc(Cl)cc1
InChIKey: AIHKMGLJGLKLSI-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 = 12589.25 nM (pChEMBL 4.900000095367432)
Descriptors: MW 198.65, ALogP 1.03, HBA 2, HBD 2, PSA 55.12, QED 0.76
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CC(=O)NCCC[C@H](C(N)=O)NC(=O)[C@@H](C(C)C)NC1=O
InChIKey: CPCISRCHDNVGRE-SHHOUWCKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 807.95, ALogP -1.47, HBA 10, HBD 10, PSA 293.04, QED 0.11
Compound (SMILES): CC(C)[C@H](NC(=O)[C@@H]1CCC(=O)NCCCC[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: ATPLUIZXQQGNRT-BLZAPJNSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 821.98, ALogP -1.08, HBA 10, HBD 10, PSA 293.04, QED 0.1
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: CJAORFIPPWIGPG-ZJKHCNMWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 768.87, ALogP -1.66, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C
InChIKey: YYWLKPQNTXSHKT-FFIZALLVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 > 65000 nM (pChEMBL 4.186999797821045)
Descriptors: MW 856.98, ALogP -0.21, HBA 10, HBD 9, PSA 292.45, QED 0.07
Compound (SMILES): COc1cc(/C=C/C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O
InChIKey: ISIMGBQRFXXNON-FCXRPNKRSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human recombinant CYP2D6
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 326.35, ALogP 3.41, HBA 5, HBD 2, PSA 75.99, QED 0.8
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@@H](C(C)C)NC(=O)[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CCC(=O)NCCCC[C@@H](C(N)=O)NC1=O
InChIKey: FYZAGLMEHOJAIB-AVLNBOPFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 3880 nM (pChEMBL 5.409999847412109)
Descriptors: MW 821.98, ALogP -1.08, HBA 10, HBD 10, PSA 293.04, QED 0.12
Compound (SMILES): CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CCCC)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CC(=O)O)C(N)=O
InChIKey: HCGVYWATRUEXKG-GDFXEKLASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibition of electrically evoked contractions in Guinea pig ileum
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 919.09, ALogP 0.77, HBA 11, HBD 11, PSA 329.92, QED 0.05
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(F)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: YDHHDQMWNQDFHV-JONZOVCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 was determined in electrically induced smooth muscle contractions of mouse vas deferens (MVD)
Measurement: IC50 = 0.016 nM (pChEMBL 10.800000190734863)
Descriptors: MW 810.97, ALogP 1.98, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: UDIMILVJRLMTEO-JONZOVCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 was determined in electrically induced smooth muscle contractions of mouse vas deferens (MVD)
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 827.43, ALogP 2.49, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(N)c3[nH]2)CC1
InChIKey: UYGLDYWRZSKBRC-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Decrease in the forskolin stimulatedcAMP levels was determined using SK-N-MC cells stably transfected with the human H4 receptor
Measurement: Kd = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 258.32, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cc3cccc(Cl)c3[nH]2)CC1
InChIKey: DJLVUHAOULMUID-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.75, ALogP 2.21, HBA 2, HBD 1, PSA 39.34, QED 0.87
Compound (SMILES): CCCCCCCNC(=O)Oc1cccc(CN(C)CCCOc2ccc3ccc(=O)oc3c2)c1
InChIKey: FTRXEEOTFGUKHN-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in rat brain membrane using N-arachidonoyl-[14C]-ethanolamine as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 161.4 nM (pChEMBL 6.789999961853027)
Descriptors: MW 480.61, ALogP 5.75, HBA 6, HBD 1, PSA 81.01, QED 0.23
Compound (SMILES): CC1(C)SSC(C)(C)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)NCC(=O)N[C@@H](Cc2ccc(Br)cc2)C(=O)N[C@@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: WFICKMGRRDEFMV-JONZOVCNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: Inhibitory potency against Opioid receptor delta 1 was determined in electrically induced smooth muscle contractions of mouse vas deferens (MVD)
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 871.88, ALogP 2.6, HBA 10, HBD 8, PSA 229.05, QED 0.13
Compound (SMILES): CCCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC
InChIKey: MKZMMRWGCPXHIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 397.6, ALogP 6.2, HBA 3, HBD 1, PSA 30.49, QED 0.36
Compound (SMILES): CN1CCN(C(=O)c2cc3c(Cl)c(Cl)ccc3[nH]2)CC1
InChIKey: XHDYYUNTHULNFJ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 312.2, ALogP 2.86, HBA 2, HBD 1, PSA 39.34, QED 0.88
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: PUPSFQBPHILNGY-SMFNREODSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 0.286 nM (pChEMBL 9.539999961853027)
Descriptors: MW 1810.05
Compound (SMILES): CN1CCN(c2cccc3ccc(OCC(=O)N4CCN(c5cccc6c5OCCO6)CC4)cc23)CC1
InChIKey: ZKDTULNFGWCQJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Cos-7 cells
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 502.62, ALogP 3.09, HBA 7, HBD 0, PSA 57.72, QED 0.53
Compound (SMILES): COc1cc(CN2C(=O)N(Cc3ccc(O)c(OC)c3)N(Cc3ccccc3)C[C@@H](O)[C@H]2Cc2ccccc2)ccc1O
InChIKey: PMBZSBGCSQGJAQ-GRKNLSHJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Antiviral activity against 460.6 clone of HXB2 mutant virus in their protease sequence
Measurement: EC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 583.69, ALogP 4.94, HBA 7, HBD 3, PSA 105.94, QED 0.24
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(N)ccc3[nH]2)CC1
InChIKey: ZSDMEHVZVQRYNG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from wild type human histamine H4 receptor transfected in HEK293T cells after 1.5 hrs by liquid scintillation counting analysis
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 258.32, ALogP 1.14, HBA 3, HBD 2, PSA 65.36, QED 0.75
Compound (SMILES): CN1CCN(C(=O)c2cc3cc(O)ccc3[nH]2)CC1
InChIKey: QOSPKSLTUPIIQV-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 259.31, ALogP 1.26, HBA 3, HBD 2, PSA 59.57, QED 0.81
Compound (SMILES): COc1cccc(N2CCN(C(=O)COc3ccc4cccc(N5CCN(C)CC5)c4c3)CC2)c1OC
InChIKey: JHJZWCFGCZBIET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Receptor binding affinity for cloned human 5-hydroxytryptamine 1B receptor in Cos-7 cells
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 504.63, ALogP 3.34, HBA 7, HBD 0, PSA 57.72, QED 0.49
Compound (SMILES): COc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: XXGZKMDGSBPVBI-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 273.34, ALogP 1.56, HBA 3, HBD 1, PSA 48.57, QED 0.9
Compound (SMILES): Cc1ccc2[nH]c(C(=O)N3CCN(C)CC3)cc2c1
InChIKey: XJMMCJLQDZQDAQ-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]histamine from human histamine H4 receptor expressed in HEK cells
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 257.34, ALogP 1.86, HBA 2, HBD 1, PSA 39.34, QED 0.85