lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1
InChIKey: VLGYXUZBVKQWQO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGS- 21680 binding in adenosine A2A receptor of rat striatal membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 355.4, ALogP 4.56, HBA 4, HBD 1, PSA 64.11, QED 0.58
Compound (SMILES): Cc1cccc(Cl)c1NC(=O)c1cnc(NC(=O)C2CC2)s1
InChIKey: CQZZCFVTEOJWAW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of CD3/CD28 T-cell proliferation assay in PBL (peripheral blood lymphocytes)
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 335.82, ALogP 3.71, HBA 4, HBD 2, PSA 71.09, QED 0.89
Compound (SMILES): CC(CC(C)(C)C)OCCCc1c[nH]cn1
InChIKey: QCUVIXVQNBEYQL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 224.35, ALogP 3.18, HBA 2, HBD 1, PSA 37.91, QED 0.75
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@H](N)C2
InChIKey: TZHCWDOORMHKCA-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 402.6, ALogP 3.45, HBA 3, HBD 1, PSA 63.4, QED 0.84
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CC#N)C2
InChIKey: AQSJOHFTCLAXDU-DCEDVJGZSA-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 440.61, ALogP 3.85, HBA 4, HBD 1, PSA 81.4, QED 0.77
Compound (SMILES): CC(C(=O)Nc1ccc(CC(=O)O)cc1)c1ccc2cc(OCc3ccc4ccccc4n3)ccc2c1
InChIKey: ATPTYEVNGXTWTI-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 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 490.56, ALogP 6.34, HBA 4, HBD 2, PSA 88.52, QED 0.27
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cn1cnnn1)C2
InChIKey: MGXNDBZXSGAHCY-LIXHSBQKSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 512.68, ALogP 2.29, HBA 7, HBD 1, PSA 110.08, QED 0.64
Compound (SMILES): CC(C)(CNS(=O)(=O)c1ccc2ccc(OCc3ccc4ccccc4n3)cc2c1)c1ccc(C(=O)O)cc1
InChIKey: OBMVLVFVZFHMRW-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 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 540.64, ALogP 5.92, HBA 5, HBD 2, PSA 105.59, QED 0.24
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)c1cccnc1)C2
InChIKey: RQQOFCUQMQZPCR-FRDKBHKLSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 535.71, ALogP 3.76, HBA 5, HBD 2, PSA 99.6, QED 0.59
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C1(C)CC1
InChIKey: YOPFEILWVOUSFH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro Histamine H3 receptor antagonist activity in synaptosomes of rat cerebral cortex
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 251.33, ALogP 2.26, HBA 3, HBD 2, PSA 67.01, QED 0.76
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)C(CCS(C)(=O)=O)NC(=O)Cc1c[nH]cn1)C2
InChIKey: SVYBGAZMDDWRJQ-FZFRTIMQSA-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 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 701.91, ALogP 1.94, HBA 8, HBD 4, PSA 178.63, QED 0.26
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)CCC1C(=O)O)C2
InChIKey: RXYOZLSKTAHXGH-KYFUVCTDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 514.69, ALogP 3.57, HBA 4, HBD 1, PSA 94.99, QED 0.65
Compound (SMILES): O=C(O)c1ccc(CCOCc2ccc3ccc(OCc4ccc5ccccc5n4)cc3c2)cc1
InChIKey: JHGWQJFSKCZPRM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 463.53, ALogP 6.42, HBA 4, HBD 1, PSA 68.65, QED 0.26
Compound (SMILES): CC(C)(C)CCCCOCCCc1c[nH]cn1
InChIKey: QOSSHUXFHGORCD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 238.37, ALogP 3.58, HBA 2, HBD 1, PSA 37.91, QED 0.7
Compound (SMILES): CC(C)(C)CCCOCCCc1c[nH]cn1
InChIKey: VGUGROYMNGSBSD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 224.35, ALogP 3.19, HBA 2, HBD 1, PSA 37.91, QED 0.72
Compound (SMILES): CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1c[nH]cn1)C2
InChIKey: VQAVBHLGXVZOKM-VSPOGIRPSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 510.7, ALogP 3.57, HBA 4, HBD 2, PSA 95.16, QED 0.62
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1nnn[nH]1)C2
InChIKey: OSMPFKIPGKAUER-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 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 512.68, ALogP 2.36, HBA 6, HBD 2, PSA 120.94, QED 0.61
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CCS(C)(=O)=O)C1=O)C2
InChIKey: ZCGPVLYAKJEBOU-AHJBDCKWSA-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 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 591.8, ALogP 2.85, HBA 6, HBD 1, PSA 120.93, QED 0.49
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)c1cccs1)C2
InChIKey: IVMBPHOMCIWUHC-RASJMTDNSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 512.74, ALogP 4.98, HBA 4, HBD 1, PSA 66.48, QED 0.61
Compound (SMILES): CNC1CCN([C@H]2C[C@H]3CC[C@]2(CS(=O)(=O)N2CCC4(CCc5ccccc54)CC2)C3(C)C)C1=O
InChIKey: CKXVTFJGNRLOKF-XFSSTXOUSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 499.72, ALogP 3.31, HBA 4, HBD 1, PSA 69.72, QED 0.67
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CNC(=O)CC13CC4CC(CC(C4)C1)C3)C2
InChIKey: FBCFBFJNYGQCNM-LPNNTANXSA-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 606.87, ALogP 5.66, HBA 4, HBD 2, PSA 86.71, QED 0.42
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@@](O)(CN)C2
InChIKey: DKSALKIFWFBTCZ-YGOYIFOWSA-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 430.61, ALogP 2.89, HBA 4, HBD 2, PSA 83.63, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCC1CCCNC1)C2
InChIKey: CVHZNGFFODOVCS-SQELAJNSSA-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 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 541.8, ALogP 4.39, HBA 4, HBD 2, PSA 78.51, QED 0.54
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccn3)cc3ccccc23)cc1C
InChIKey: XJCCLARMCWMAHX-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]MRE 3008F20 from human adenosine A3 receptor expressed in CHO cells
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 353.43, ALogP 5.17, HBA 3, HBD 1, PSA 54.88, QED 0.55
Compound (SMILES): CCN(CC)C(CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: RJVJCZBVIWJDJU-FGALSUIOSA-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 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 621.91, ALogP 3.75, HBA 6, HBD 1, PSA 103.86, QED 0.4
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1csc(N)n1)C2
InChIKey: IVMSSIKLOGXKSF-FPUALCIBSA-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 542.77, ALogP 3.89, HBA 6, HBD 2, PSA 105.39, QED 0.58
Compound (SMILES): O=C(Cc1ccc(OCc2ccc3ccccc3n2)cc1)NCc1ccc(-c2nn[nH]n2)cc1
InChIKey: VUYVXGRLPPOJEX-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: In vitro binding affinity towards Cysteinyl leukotriene D4 receptor by using [3H]LTD4 binding assay in guinea pig lung membranes
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 450.5, ALogP 3.85, HBA 6, HBD 2, PSA 105.68, QED 0.37
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CCc1cccnc1)C2
InChIKey: SPKUKHYFTMXAGU-YHZWXPKMSA-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 535.75, ALogP 4.64, HBA 4, HBD 1, PSA 79.37, QED 0.56
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@H]1CSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: LWLOMOQAPARWDL-CTFKUAQKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 1443.73
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: FWONJHXXZQGBHM-CTFKUAQKSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Efficacy for human ORL1 receptor expressing HEK293 cells
Measurement: EC50 = 26.3 nM (pChEMBL 7.579999923706055)
Descriptors: MW 1445.74
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)CC1CCCNC1)C2
InChIKey: QPNPJZRZOJMXQZ-XGRBPJQKSA-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 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 527.78, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.59
Compound (SMILES): Oc1nc(-c2ccccn2)nc2ccccc12
InChIKey: QLWDRAMFFJADEJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 223.24, ALogP 2.4, HBA 4, HBD 1, PSA 58.9, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)C1CC(S(C)(=O)=O)CN1)C2
InChIKey: OXIUYFTYKSWDKX-OYFHCDMDSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 577.81, ALogP 2.38, HBA 6, HBD 2, PSA 112.65, QED 0.54
Compound (SMILES): C[S+]([O-])CCC(N)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: JMOSWESHOOTQIP-KLFGHEKNSA-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 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 549.8, ALogP 2.7, HBA 5, HBD 2, PSA 115.56, QED 0.48
Compound (SMILES): CN(C)C(CCS(C)(=O)=O)C(=O)N[C@H]1C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)C2(C)C
InChIKey: VQSZYMQVBWDSJN-MAMYHSDDSA-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 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 593.86, ALogP 2.97, HBA 6, HBD 1, PSA 103.86, QED 0.47
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](NC(=O)Cc1ccncc1)C2
InChIKey: DMLVYVRRSAAXED-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(=O)Cc1ccccn1)C2
InChIKey: GPHPGBKCXLZEMD-RHSVSJCASA-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 = 6500 nM (pChEMBL 5.190000057220459)
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](N1C(=O)C3CCC(=N)N3C1=O)C2
InChIKey: ZKXGPDWYRJXINB-CEBNGQAMSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of radioligand [3H]-AVP binding to the vasopressin V2 receptor in rat kidney tissue
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 538.71, ALogP 3.89, HBA 5, HBD 1, PSA 101.85, QED 0.59
Compound (SMILES): CC(=O)NC[C@@]1(O)C[C@H]2CC[C@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)C2(C)C
InChIKey: CDXCUUGKLYZBPY-NYMACZPPSA-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 472.65, ALogP 3.07, HBA 4, HBD 2, PSA 86.71, QED 0.69
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(C=Cc4ccccc43)CC1)[C@](O)(CN)C2
InChIKey: DKSALKIFWFBTCZ-VEXUSMLFSA-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 = 100000 nM (pChEMBL 4)
Descriptors: MW 430.61, ALogP 2.89, HBA 4, HBD 2, PSA 83.63, QED 0.77
Compound (SMILES): CC(NC(=O)OCCCc1c[nH]cn1)C1CC1
InChIKey: GOLKDXSFYJKZRI-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 237.3, ALogP 1.87, HBA 3, HBD 2, PSA 67.01, QED 0.74
Compound (SMILES): CC(C)(C)C(NC(=O)OCCCc1c[nH]cn1)C(C)(C)C
InChIKey: TWCVRCYNTBYZRY-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Receptor profile was evaluated at Histamine H3 receptor of guinea pig ileum
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 295.43, ALogP 3.53, HBA 3, HBD 2, PSA 67.01, QED 0.82
Compound (SMILES): O=C(NC(c1ccccc1)C1CC1)OCCCc1c[nH]cn1
InChIKey: AISUIUPQHGHDCK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: The compound was evaluated for pKi at Histamine H3 receptor of rat cerebral cortex synaptosomes
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 299.37, ALogP 3.22, HBA 3, HBD 2, PSA 67.01, QED 0.77
Compound (SMILES): CC1(C)[C@@H]2CC[C@@]1(CS(=O)(=O)N1CCC3(CCc4ccccc43)CC1)[C@@H](N1C(=O)NC(CC(=O)O)C1=O)C2
InChIKey: XLNHXLDLVRTYBV-SKMZOQCVSA-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 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 543.69, ALogP 2.89, HBA 5, HBD 2, PSA 124.09, QED 0.53
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)C(S)CC(=O)OCc1ccccc1
InChIKey: WERWZTHMXLHHDB-WLXPTCNVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 500.66, ALogP 3.56, HBA 6, HBD 3, PSA 93.73, QED 0.29
Compound (SMILES): COC(=O)C[C@H](S)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DLDFWLUSJDXUSN-PMPSAXMXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 380.51, ALogP 1.72, HBA 5, HBD 3, PSA 98.49, QED 0.43
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(F)c(F)c3F)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: WUIIVYZPUDLMGE-OTTPZFKLSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibition of Cytochrome P450 3A4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 774.76, ALogP 3.68, HBA 9, HBD 4, PSA 132.19, QED 0.12
Compound (SMILES): CNC(=O)[C@@H](NC(=O)C(CC(C)C)C(S)CC(=O)OC)C(C)OCc1ccccc1
InChIKey: MBNSXGLWMMYBCN-ZMXXURFWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 438.59, ALogP 2.35, HBA 6, HBD 3, PSA 93.73, QED 0.34
Compound (SMILES): Cc1cc(-c2c(O)nc3ccc(C(=O)Nc4ccncn4)cc3c2OCC[C@@H]2CCN2)cc(C)c1C
InChIKey: ORQDFXXLMSCLDY-NRFANRHFSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity against gonadotropin-releasing hormone receptor of rat
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 483.57, ALogP 4.71, HBA 7, HBD 3, PSA 109.26, QED 0.35
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2=CCCC2)C1
InChIKey: USNSYPNBJKRKSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 277.8, ALogP 3.73, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChIKey: VDUWPHTZYNWKRN-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 262.22, ALogP 0.84, HBA 6, HBD 1, PSA 90.65, QED 0.86
Compound (SMILES): c1ccc(OCCCNCCOc2ccccc2)cc1
InChIKey: IHBJWORPKYVGRO-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 271.36, ALogP 3.12, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OCc1ccccc1
InChIKey: WERWZTHMXLHHDB-SGNDLWITSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase without beta-mercaptoethanol
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 500.66, ALogP 3.56, HBA 6, HBD 3, PSA 93.73, QED 0.29
Compound (SMILES): Clc1ccccc1OCCNCCCOc1ccccc1
InChIKey: BQBVMBGNTSPRNK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 305.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCn1cc2c2cccnc21
InChIKey: BXLMONUQKMHQEF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 443.46, ALogP 2, HBA 8, HBD 1, PSA 100.27, QED 0.42
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2=CCCCC2)C1
InChIKey: OMWXLIIUEOVDML-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 291.82, ALogP 4.12, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3cccc(Cl)c3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: SWPBTKCAQDJKSO-KRXYOAFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibition of Cytochrome P450 3A4
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 755.24, ALogP 3.91, HBA 9, HBD 4, PSA 132.19, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccccc3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: WIUDTZXSQKGXHD-ZUHKWECKSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease (K-60C strain)
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 720.79, ALogP 3.26, HBA 9, HBD 4, PSA 132.19, QED 0.17
Compound (SMILES): Clc1cccc(OCCNCCCOc2ccccc2)c1
InChIKey: BJMUZOAJZPCYCW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 305.8, ALogP 3.78, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2C=CCCC2)C1
InChIKey: YWMDBNUBAGRKLQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 291.82, ALogP 3.97, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2CCCCCC2)C1
InChIKey: YISAECOZKOOTOI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 307.87, ALogP 4.59, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2cccnc21
InChIKey: RZWOMXWGNHPLAV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 442.48, ALogP 2.61, HBA 7, HBD 1, PSA 87.38, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(C(C)Cc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: MFDOIDPESZOBLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 354.45, ALogP 3.05, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCn1cc2c2ccccc21
InChIKey: GQZYZXZIMKZCBF-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 529.59, ALogP 3.24, HBA 8, HBD 1, PSA 92.95, QED 0.35
Compound (SMILES): CN1CCc2cc(O)c(Cl)cc2CC1
InChIKey: KUIFDRGVGCKHAW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 211.69, ALogP 2.08, HBA 2, HBD 1, PSA 23.47, QED 0.71
Compound (SMILES): C#CCC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: MJBXDMCRKLENIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 626 nM (pChEMBL 6.199999809265137)
Descriptors: MW 249.74, ALogP 2.64, HBA 2, HBD 1, PSA 23.47, QED 0.77
Compound (SMILES): COc1ccc(C2=CCN(CCCCc3c[nH]c4ccccc34)CC2)cc1
InChIKey: KKBZGGCJLOKSKV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 360.5, ALogP 5.29, HBA 2, HBD 1, PSA 28.26, QED 0.58
Compound (SMILES): Clc1ccccc1C1=CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: WWMBSJAUCLHJCQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 364.92, ALogP 5.93, HBA 1, HBD 1, PSA 19.03, QED 0.54
Compound (SMILES): CCCn1c(=O)c2nc(C3Cc4ccccc4C3)[nH]c2n(CCC)c1=O
InChIKey: HTZOCGVMYAKXOF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 352.44, ALogP 2.59, HBA 5, HBD 1, PSA 72.68, QED 0.77
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCn1cc2c2cccnc21
InChIKey: GJJAFPBCJBFVII-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 531.57, ALogP 2.03, HBA 10, HBD 1, PSA 118.73, QED 0.34
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2CCCC2)C1
InChIKey: FAHWOYFONAIAQL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 279.81, ALogP 3.81, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(Cl)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: PRPIEBUSWYMLSB-KRXYOAFOSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: In vitro inhibition of Cytochrome P450 3A4
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 755.24, ALogP 3.91, HBA 9, HBD 4, PSA 132.19, QED 0.16
Compound (SMILES): CC(S)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: IDZOPVMUGVSSDZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 251.31, ALogP 1.35, HBA 3, HBD 2, PSA 57.61, QED 0.78
Compound (SMILES): CC(=O)SCC(C)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: WOZSBKHGDQIXPZ-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 307.37, ALogP 1.94, HBA 4, HBD 1, PSA 74.68, QED 0.92
Compound (SMILES): CCOC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: UWJZELKDZCMKAN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.75, ALogP 2.61, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CN(C)CCCC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: TZWBHWCSLLOIOT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 296.84, ALogP 2.96, HBA 3, HBD 1, PSA 26.71, QED 0.93
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2C=CC=CC=C2)C1
InChIKey: MBKZTNVGBURXSW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 301.82, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: POFRSIZMPZFXPB-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 487.52, ALogP 2.02, HBA 9, HBD 1, PSA 109.5, QED 0.38
Compound (SMILES): CCc1ccc(C2CC3CCC(C2C(=O)OC)N3C)cc1
InChIKey: UAMCGXVVAUEEEU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in rat striata.
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 287.4, ALogP 2.99, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CC(CSC(=O)c1ccccc1)C(=O)N1c2ccccc2CC1C(=O)O
InChIKey: YTQUHORAJYMUKY-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 369.44, ALogP 3.24, HBA 4, HBD 1, PSA 74.68, QED 0.88
Compound (SMILES): O=C(Cc1ccc(F)cc1)N1CCCCC1CN1CCCC1
InChIKey: XJROJAHLFHCPAF-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 304.41, ALogP 2.85, HBA 2, HBD 0, PSA 23.55, QED 0.85
Compound (SMILES): O=C(Cc1cccc(C(F)(F)F)c1)N1CCCCC1CN1CCCC1
InChIKey: ZVGFRYLMFAMUON-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAGO from mu opioid receptors in guinea pig brain (minus cerebellum).
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): C1=C(c2ccccc2)CCN(CCCCCc2c[nH]c3ccccc23)C1
InChIKey: RDMGNUHCWDMCMI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes [3H]ADTN, a dopamine agonist
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 344.5, ALogP 5.67, HBA 1, HBD 1, PSA 19.03, QED 0.55
Compound (SMILES): C#CCOC(=O)C1=CCCN(C)C1
InChIKey: SPHRJZBOFYIKMC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor DM1 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P16395
Assay: Displacement of [3H]AF-DX 384 from Drosophila melanogaster mAChR by scintillation counting
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 179.22, ALogP 0.42, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCOCCOCCn1cc2c2ccccc21
InChIKey: QLNNQGZYMRYENG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 573.65, ALogP 3.26, HBA 9, HBD 1, PSA 102.18, QED 0.32
Compound (SMILES): C=CCC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: WNPHNSBQPJWDNK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 284 nM (pChEMBL 6.550000190734863)
Descriptors: MW 251.76, ALogP 3.19, HBA 2, HBD 1, PSA 23.47, QED 0.82
Compound (SMILES): CCCC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: JIBHLDTYYXSNCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 253.77, ALogP 3.42, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCN1CCC[C@H]1CNC(=O)c1c(O)ccc(I)c1OC
InChIKey: FKOZYIIIHDNKFQ-JTQLQIEISA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vivo inhibitory activity against dopamine (D1) receptor in rat caudate-putamen tissue
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 404.25, ALogP 2.22, HBA 4, HBD 2, PSA 61.8, QED 0.74
Compound (SMILES): Clc1ccc(N2CC3CC2CN3)nn1
InChIKey: RDBYUTPLHXVJKE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 in rat cerebral cortical membrane
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 210.67, ALogP 0.68, HBA 4, HBD 1, PSA 41.05, QED 0.74
Compound (SMILES): CCCn1c(=O)c2nc(C(CC)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: ZFUJDWYGRZXMJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity towards adenosine A1 receptor was determined using radioligand [3H]CHA in whole rat brain membranes at 25 degree C
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 354.45, ALogP 3.25, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): CCSC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: VVFBHNJTTAXEPI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 271.81, ALogP 3.33, HBA 3, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CN[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)OC)C(C)C)C(C)C
InChIKey: YELDTJYKTKNIJB-FFIZALLVSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 953.29, ALogP -0.59, HBA 13, HBD 12, PSA 367.75, QED 0.02
Compound (SMILES): COc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: JOCIPRSPZCLXKS-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 301.39, ALogP 3.13, HBA 4, HBD 1, PSA 39.72, QED 0.68
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21
InChIKey: COCSQCRETSHJCO-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 485.54, ALogP 3.23, HBA 7, HBD 1, PSA 83.72, QED 0.39
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC4CCCC4)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: KBAZQJWNKNRFAG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity against gonadotropin-releasing hormone receptor of rat
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 689.83, ALogP 7.56, HBA 9, HBD 0, PSA 101.86, QED 0.11
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2ccccc21
InChIKey: BIGPNLBOTAHTOI-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 441.49, ALogP 3.21, HBA 6, HBD 1, PSA 74.49, QED 0.43
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: MJWITHOHGGKZJZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 169 nM (pChEMBL 6.769999980926514)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1cccc(OCCNCCCOc2ccccc2)c1
InChIKey: ACVXRXJQYWHUND-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1ccccc1OCCNCCCOc1ccccc1
InChIKey: ZOQYTWXGFAVKMT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to recombinant human dopamine receptor D4 expressed in CHO cells by displacement of [3H]spiperone
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC
InChIKey: RXFIBNVNUQIYSK-NEWSRXKRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase without beta-mercaptoethanol
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 433.57, ALogP 2.46, HBA 5, HBD 4, PSA 100.29, QED 0.34
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc(OC3CCCC3)cc2)c(C#N)c2n(Cc3ccccc3F)cc(C(=O)OC3CCCC3)c(=O)n12
InChIKey: BJIUDYSNIPRIDK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity against gonadotropin-releasing hormone receptor of rat
Measurement: Ki = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 687.82, ALogP 7.32, HBA 9, HBD 0, PSA 101.86, QED 0.13
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: YDMAKFAZWUHFEF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity against gonadotropin-releasing hormone receptor of rat
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 677.82, ALogP 7.28, HBA 9, HBD 0, PSA 101.86, QED 0.11
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2CCCCC2)C1
InChIKey: LTQIAJAFDWMJTE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 1780 nM (pChEMBL 5.75)
Descriptors: MW 293.84, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C2(CCCC2)C1
InChIKey: RRJIUBJUSZTIFV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 265.78, ALogP 3.35, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(N2CCCCC2)C1
InChIKey: KMGQNUYJWJFJQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 in rat striatal tissue by [3H]spiperone displacement.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 294.83, ALogP 3.06, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)C(S)CC(=O)OC
InChIKey: RXFIBNVNUQIYSK-AVAKVYKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 433.57, ALogP 2.46, HBA 5, HBD 4, PSA 100.29, QED 0.34
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: SYLBCDWZFLYHIX-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 486.53, ALogP 2.62, HBA 8, HBD 1, PSA 96.61, QED 0.38
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: YBCJKXKWUVGLAZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity against gonadotropin-releasing hormone receptor of rat
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 635.74, ALogP 6.25, HBA 9, HBD 0, PSA 101.86, QED 0.14
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCOCCn1cc2c2cccnc21
InChIKey: MLIMHLLKRTXTTD-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3beta (GSK3-beta)
Measurement: IC50 = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 575.62, ALogP 2.05, HBA 11, HBD 1, PSA 127.96, QED 0.31
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2)cc1Cl
InChIKey: FLJUYWJINNZFMZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 319.83, ALogP 4.09, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): Cc1ccc(OCCNCCCOc2cccc(C)c2)cc1
InChIKey: RUVQMQUPSVELIK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)n(C)c1=O.O=C(O)/C=C/C(=O)O
InChIKey: WKFCYPFWSNYPKN-WLHGVMLRSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Compound is evaluated for in vitro receptor binding affinity against Muscarinic acetylcholine receptor M1
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 471.61, ALogP 3.37, HBA 7, HBD 0, PSA 65.06, QED 0.41
Compound (SMILES): Fc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIKey: CUIKAPOUIHQKER-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 323.8, ALogP 3.92, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCC(=O)N[C@@H](C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)OC)C(C)C)C(C)C
InChIKey: XXZLKFVUTRTUDT-JBDAZZQPSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 1037.41
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2C)cc1
InChIKey: DGFGHVHKQCWUJA-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity against cloned human dopamine receptor D3 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 381 nM (pChEMBL 6.420000076293945)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72