lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCC[C@H](NS(=O)(=O)c1ccc(F)cc1)C(=O)N[C@H](C=O)CC(C)C
InChIKey: RNNQKUIAFGJKSO-RDJZCZTQSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97571
Assay: Inhibition of rat CAPN1 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 386.49, ALogP 2.39, HBA 4, HBD 2, PSA 92.34, QED 0.57
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](C(C)C)N(C)S(=O)(=O)c1ccc(F)cc1
InChIKey: IGCIZAKSRNAXDY-RDJZCZTQSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97571
Assay: Inhibition of rat CAPN1 using BODIPY-labeled casein substrate by fluorometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 386.49, ALogP 2.2, HBA 4, HBD 1, PSA 83.55, QED 0.66
Compound (SMILES): CC(C)C[C@@H](C=O)NC(=O)[C@H](NS(=O)(=O)c1ccc(F)cc1)C(C)C
InChIKey: WSJWUIDLGZAXID-GOEBONIOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: In vitro inhibition of porcine mu-calpain.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 372.46, ALogP 1.86, HBA 4, HBD 2, PSA 92.34, QED 0.65
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(C)=O)n3)cc2c2c1ncn2C
InChIKey: VGROGZOFQUBWHT-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 349.4, ALogP 2.19, HBA 6, HBD 3, PSA 100.52, QED 0.52
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(C(C)NC(C)=O)n3)cc2c2c1ncn2C
InChIKey: HJNOHXBEFNKEHY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 363.43, ALogP 2.75, HBA 6, HBD 3, PSA 100.52, QED 0.52
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(C4(NC(C)=O)CC4)n3)cc2c2c1ncn2C
InChIKey: FJYCDJHXNBOPQY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 375.44, ALogP 2.68, HBA 6, HBD 3, PSA 100.52, QED 0.51
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CN(C)C(C)=O)n3)cc2c2c1ncn2C
InChIKey: DKKPLEUNYSABPM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 363.43, ALogP 2.53, HBA 6, HBD 2, PSA 91.73, QED 0.58
Compound (SMILES): CCC(=O)NCc1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)n1
InChIKey: VVGYGBSXBNZIRY-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 363.43, ALogP 2.58, HBA 6, HBD 3, PSA 100.52, QED 0.51
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)C(C)(C)C)n3)cc2c2c1ncn2C
InChIKey: ULUIYARCIBFFCG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 391.48, ALogP 3.22, HBA 6, HBD 3, PSA 100.52, QED 0.5
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)C4CC4)n3)cc2c2c1ncn2C
InChIKey: YHNJGSISJOHCON-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 375.44, ALogP 2.58, HBA 6, HBD 3, PSA 100.52, QED 0.5
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)C4(C)CC4)n3)cc2c2c1ncn2C
InChIKey: OJYGOBCHFKYTLG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 389.46, ALogP 2.97, HBA 6, HBD 3, PSA 100.52, QED 0.49
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CC(C)C)n3)cc2c2c1ncn2C
InChIKey: FLJKYIFRYKRSRM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 391.48, ALogP 3.22, HBA 6, HBD 3, PSA 100.52, QED 0.47
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)c4cnccn4)n3)cc2c2c1ncn2C
InChIKey: OZSNGFXNUCDTGS-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 413.45, ALogP 2.27, HBA 8, HBD 3, PSA 126.3, QED 0.4
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)c4csnn4)n3)cc2c2c1ncn2C
InChIKey: PFMNWZWEGMGUSI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 419.47, ALogP 2.33, HBA 9, HBD 3, PSA 126.3, QED 0.4
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)COC)n3)cc2c2c1ncn2C
InChIKey: ULTCRVJUAZCGPP-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 379.42, ALogP 1.82, HBA 7, HBD 3, PSA 109.75, QED 0.47
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CCOC)n3)cc2c2c1ncn2C
InChIKey: GDQLIPSXRCBZSX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.45, ALogP 2.21, HBA 7, HBD 3, PSA 109.75, QED 0.44
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CO)n3)cc2c2c1ncn2C
InChIKey: PIYZEMMBSAVRCM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 365.4, ALogP 1.16, HBA 7, HBD 4, PSA 120.75, QED 0.42
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)C(C)(C)O)n3)cc2c2c1ncn2C
InChIKey: FSGRIVUBVLBBLB-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 393.45, ALogP 1.94, HBA 7, HBD 4, PSA 120.75, QED 0.41
Compound (SMILES): CNCC(=O)NCc1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)n1
InChIKey: SHCYCYSXWVGWBG-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 378.44, ALogP 1.39, HBA 7, HBD 4, PSA 112.55, QED 0.4
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CNC(=O)CCN(C)C)n3)cc2c2c1ncn2C
InChIKey: GZACVTKSAODPSX-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.49, ALogP 2.12, HBA 7, HBD 3, PSA 103.76, QED 0.43
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(CN(C)C(=O)COC)n3)cc2c2c1ncn2C
InChIKey: IDLZPACLHTWGRU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 393.45, ALogP 2.16, HBA 7, HBD 2, PSA 100.96, QED 0.52
Compound (SMILES): CNC(=O)N(C)Cc1cccc(-c2cc3c(nc(NC)c4ncn(C)c43)[nH]2)n1
InChIKey: YPCIUWWEHGOPNN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 378.44, ALogP 2.32, HBA 6, HBD 3, PSA 103.76, QED 0.51
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(NC(C)=O)n3)cc2c2c1ncn2C
InChIKey: PFAGWYYLSQHNGI-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 335.37, ALogP 2.51, HBA 6, HBD 3, PSA 100.52, QED 0.53
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(NCCOC)n3)cc2c2c1ncn2C
InChIKey: XCDWXTLIYQVDDO-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 351.41, ALogP 2.61, HBA 7, HBD 3, PSA 92.68, QED 0.46
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(N(C)CCOC)n3)cc2c2c1ncn2C
InChIKey: WDNLDEPHLHIBLH-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 365.44, ALogP 2.64, HBA 7, HBD 2, PSA 83.89, QED 0.55
Compound (SMILES): CNc1nc2[nH]c(-c3cccc(N4CCN(C)CC4)n3)cc2c2c1ncn2C
InChIKey: YFRSSQHBXLMDAZ-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 128 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.47, ALogP 2.31, HBA 7, HBD 2, PSA 77.9, QED 0.57
Compound (SMILES): CNc1nc2[nH]c(-c3cc(CNC(C)=O)ccn3)cc2c2c1ncn2C
InChIKey: LREWJGGYTDMQIN-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human IKK2-mediated GST-IkappaBalpha protein fusion phosphorylation
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 349.4, ALogP 2.19, HBA 6, HBD 3, PSA 100.52, QED 0.52
Compound (SMILES): O=C(O)c1cccc(CSc2ccc(Cl)cc2Cl)c1
InChIKey: IVIUREYWLIBJBY-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 313.21, ALogP 4.98, HBA 2, HBD 1, PSA 37.3, QED 0.81
Compound (SMILES): COC(=O)c1ccc([C@H]2Nc3ccc(C(C)=O)cc3[C@H]3C=CC[C@H]32)cc1
InChIKey: VBRJYCWDNLTSKR-WAOWUJCRSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric analysis
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 347.41, ALogP 4.5, HBA 4, HBD 1, PSA 55.4, QED 0.5
Compound (SMILES): CCOC(=O)c1ccc2c(c1)[C@H]1C=CC[C@@H]1[C@@H](c1ccccc1)N2
InChIKey: GSKKZQXPDXIHTN-ABSDTBQOSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric analysis
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 319.4, ALogP 4.69, HBA 3, HBD 1, PSA 38.33, QED 0.66
Compound (SMILES): NS(=O)(=O)c1ccc2c(c1)[C@@H]1C=CC[C@@H]1[C@@H](c1ccc(Br)cc1)N2
InChIKey: YNCXHXYZTLIZTO-RVKKMQEKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric analysis
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 405.32, ALogP 3.92, HBA 3, HBD 2, PSA 72.19, QED 0.74
Compound (SMILES): Cc1cc(/C=C/C(=O)O)c(C)n1-c1ccc2c(c1)OCO2
InChIKey: YVGAXCXQCGOXLW-ZZXKWVIFSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Transcriptional activity at human androgen receptor BF3 site stably transfected in eGFP-expressing human LNCAP cells after 5 days by fluorometric analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 285.3, ALogP 2.92, HBA 4, HBD 1, PSA 60.69, QED 0.88
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: SYRWJQRNHYCSFQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 583.92, ALogP 5.85, HBA 6, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: ZAYWNIIRYMQVOL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 569.9, ALogP 5.46, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): O=C(NCCN1CCNCC1)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: YBYQNPWTUUEIRZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 584.91, ALogP 4.27, HBA 7, HBD 3, PSA 112.66, QED 0.34
Compound (SMILES): O=C(NCCN1CCCCC1)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: ANRVKRAATRXECV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 583.92, ALogP 5.85, HBA 6, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): O=C(NCCN1CCCC1)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: RXLINTREBYMMMC-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 569.9, ALogP 5.46, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): O=C(NCCN1CCNCC1)c1cccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)c1
InChIKey: XVTYAHGXCRRHMV-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 584.91, ALogP 4.27, HBA 7, HBD 3, PSA 112.66, QED 0.34
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: VNZBSMSVQFYVMF-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 794 nM (pChEMBL 6.099999904632568)
Descriptors: MW 583.92, ALogP 5.85, HBA 6, HBD 2, PSA 100.63, QED 0.33
Compound (SMILES): O=C(NCCN1CCCC1)c1ccccc1Oc1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PRMHAEAYGNFVPS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 569.9, ALogP 5.46, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(Cl)c2)cc1
InChIKey: MOOYUABRDQDAPY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 582.94, ALogP 6.46, HBA 5, HBD 2, PSA 87.74, QED 0.3
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: ZQLCCGNZHPPGNP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 616.49, ALogP 6.82, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): O=C(NCCN1CCCCC1)c1ccc(Oc2ncc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: SSUPLUNANJLTQW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 617.48, ALogP 6.22, HBA 6, HBD 2, PSA 100.63, QED 0.3
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)NCCN3CCCCC3)cc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIKey: HPYVPUBFNFTSRZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 630.52, ALogP 7.13, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1cc(Oc2ccc(C(=O)NCCN3CCCCC3)cc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIKey: FMMGEWPMVFMHDR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 646.52, ALogP 6.83, HBA 6, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): O=C(NCCN1CCCC1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: NXOAOIZUIUYABU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 602.46, ALogP 6.43, HBA 5, HBD 2, PSA 87.74, QED 0.29
Compound (SMILES): Cc1cc(Oc2ccc(C(=O)NCCN3CCCC3)cc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIKey: MCUUHFLEFBJLQG-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 616.49, ALogP 6.74, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): COc1cc(Oc2ccc(C(=O)NCCN3CCCC3)cc2)c(NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1Cl
InChIKey: JGGXGLYMIBMQAT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 632.49, ALogP 6.44, HBA 6, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): O=C(NCCN1CCC(F)(F)C1)c1ccc(Oc2ccc(Cl)cc2NS(=O)(=O)c2ccc(Cl)c(C(F)(F)F)c2)cc1
InChIKey: YYVCSHFGHNSUDA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 638.44, ALogP 6.68, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): Cc1cc(C(=O)NCCN2CCCCC2)ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: QFGIJXOCXFOLFD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 630.52, ALogP 7.13, HBA 5, HBD 2, PSA 87.74, QED 0.26
Compound (SMILES): COc1cc(C(=O)NCCN2CCCCC2)ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: NJXAMPZWYFRQTL-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 646.52, ALogP 6.83, HBA 6, HBD 2, PSA 96.97, QED 0.25
Compound (SMILES): Cc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: OSCPGWPTNVWTPZ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P41597
Assay: Antagonist activity at human CCR2 receptor expressed in CHO cells assessed as inhibition of MCP1-induced [35S]-GTPgammaS binding after 3 hrs
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 616.49, ALogP 6.74, HBA 5, HBD 2, PSA 87.74, QED 0.28
Compound (SMILES): COc1cc(C(=O)NCCN2CCCC2)ccc1Oc1ccc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIKey: PPEXQGGZFWGXPY-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human ERG
Measurement: IC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 632.49, ALogP 6.44, HBA 6, HBD 2, PSA 96.97, QED 0.27
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3F)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: RAWSDFNXZQJMDA-XRFQPOIASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1585 nM (pChEMBL 9.800000190734863)
Descriptors: MW 471.66, ALogP 4.98, HBA 4, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CC(C(=O)O[C@@H]1CC[N+](C)(C)C1)(c1ccccc1)C1CCCC1.[Br-]
InChIKey: DDYMHKDAECHERK-HUVSLODASA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 316.47, ALogP 3.53, HBA 2, HBD 0, PSA 26.3, QED 0.63
Compound (SMILES): C[C@@](C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)C1CCCC1.[Br-]
InChIKey: BSGBCJXYGLKSES-ZMBIFBSDSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.03162 nM (pChEMBL 10.5)
Descriptors: MW 330.49, ALogP 3.92, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCCC1
InChIKey: NVSYZLKDFATHHJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 331.48, ALogP 2.78, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCCCC1
InChIKey: KBMILMUSFPMBSW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 345.51, ALogP 3.17, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1C=CC=CC=C1
InChIKey: WMBPTNZBPGXZAR-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 353.49, ALogP 3.58, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCSCC1
InChIKey: ZMXYDUSRRWUQKE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 363.55, ALogP 2.73, HBA 4, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccccc1)N1CCC(F)(F)CC1
InChIKey: VISHRZZLGOYWIV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 381.49, ALogP 3.41, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CC1CCN(C(C)(C(=O)OC2CC[N+](C)(C)CC2)c2ccccc2)CC1
InChIKey: NIEKFDVEFLUMLQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 359.53, ALogP 3.42, HBA 3, HBD 0, PSA 29.54, QED 0.61
Compound (SMILES): CN(C)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
InChIKey: QEBAODYBLVOGEJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 305.44, ALogP 2.25, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): CCCN(CCC)C(C)(C(=O)OC1CC[N+](C)(C)CC1)c1ccccc1
InChIKey: PHYCQDDAIMNIIQ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 361.55, ALogP 3.81, HBA 3, HBD 0, PSA 29.54, QED 0.52
Compound (SMILES): CC(C(=O)OC1CC[N+](C)(C)CC1)(c1cccs1)N1CCCCC1
InChIKey: JHSINHUWGNKNKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 351.54, ALogP 3.23, HBA 4, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): CC(C(=O)OC1CC[N+](C)(C)CC1)(c1ccc(Cl)cc1)N1CCCCC1
InChIKey: TXMQKSRNNXQQRH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 379.95, ALogP 3.82, HBA 3, HBD 0, PSA 29.54, QED 0.59
Compound (SMILES): CN1CCC(OC(=O)C(C)(c2ccccc2)N2CCCC2)CC1
InChIKey: FWPJONCBQIJIRI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 316.45, ALogP 2.64, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): CC(C(=O)O[C@H]1CN2CCC1CC2)(c1ccccc1)N1CCCC1
InChIKey: BNDUWEJKIVVMAZ-LROBGIAVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.46, ALogP 2.64, HBA 4, HBD 0, PSA 32.78, QED 0.8
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: RVXKMYHNDBHDLD-SHZVQYQYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 477.67, ALogP 5.01, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): C[C@](C(=O)O[C@H]1C[N+]2(CCCOc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: RVXKMYHNDBHDLD-ZOGAMXBRSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 477.67, ALogP 5.01, HBA 4, HBD 0, PSA 38.77, QED 0.29
Compound (SMILES): CC(C)[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2
InChIKey: ZXAIBYRKWLCJDI-KKHVISAVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.57, ALogP 3.95, HBA 3, HBD 0, PSA 29.54, QED 0.57
Compound (SMILES): CCC(CC)[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2
InChIKey: RHTDCYORTDFEFL-WILGIRNMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 413.63, ALogP 4.73, HBA 3, HBD 0, PSA 29.54, QED 0.48
Compound (SMILES): CCCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2
InChIKey: LWLXUWUHMUVTCQ-UCWJKEELSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 399.6, ALogP 4.34, HBA 3, HBD 0, PSA 29.54, QED 0.5
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCCC#N)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: FNBHAPOWAKDVPI-CYLKOEIPSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 410.58, ALogP 3.84, HBA 4, HBD 0, PSA 53.33, QED 0.39
Compound (SMILES): CC(C)=CCC[N+]12CCC(CC1)[C@@H](OC(=O)[C@](C)(c1ccccc1)N1CCCCC1)C2
InChIKey: UZEVBPRKTBGQEP-RJYCBYKVSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 425.64, ALogP 4.9, HBA 3, HBD 0, PSA 29.54, QED 0.35
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: DVEKJMIGSBNUCB-YXWZOGTMSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 447.64, ALogP 4.78, HBA 3, HBD 0, PSA 29.54, QED 0.45
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: BBIBFZJMAOWDKQ-FXIXRJGSSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 < 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 453.67, ALogP 4.84, HBA 4, HBD 0, PSA 29.54, QED 0.44
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3ccccc3F)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: OMGBLXWNGZEFEP-NNMXADRKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 = 0.1259 nM (pChEMBL 9.899999618530273)
Descriptors: MW 465.63, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(F)c3)CCC1CC2)(c1ccccc1)N1CCCCC1
InChIKey: ACGBRZCIFNWBLV-NNMXADRKSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 < 0.03981 nM (pChEMBL 10.399999618530273)
Descriptors: MW 465.63, ALogP 4.92, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): C[C@@](C(=O)O[C@H]1C[N+]2(CCc3cccc(F)c3)CCC1CC2)(c1cccs1)N1CCCCC1
InChIKey: MZAVVLWULQNHMR-XRFQPOIASA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Displacement of [3H]NMS from recombinant human M3 receptor expressed in CHO-K1 cells after 16 hrs
Measurement: IC50 < 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 471.66, ALogP 4.98, HBA 4, HBD 0, PSA 29.54, QED 0.42
Compound (SMILES): CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(C)c(C)nc2n1
InChIKey: CUSZZQWSAOXSHQ-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 402.54, ALogP 4.13, HBA 7, HBD 2, PSA 92.27, QED 0.62
Compound (SMILES): CCOC(=O)Nc1cc(NC(C)CCCN(CC)CC)c2nc(CC)c(CC)nc2n1
InChIKey: PKKNQDNINSSYFZ-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 430.6, ALogP 4.64, HBA 7, HBD 2, PSA 92.27, QED 0.51
Compound (SMILES): CCOC(=O)Nc1cc(NCCCCN(CC)CC)c2nc(-c3ccco3)c(-c3ccco3)nc2n1
InChIKey: FWIVJAYSNYMMQO-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 492.58, ALogP 5.65, HBA 9, HBD 2, PSA 118.55, QED 0.24
Compound (SMILES): CCOC(=O)Nc1cc(NCCN(CC)CC)c2nc(-c3cccs3)c(-c3cccs3)nc2n1
InChIKey: WURFFRHAMZEZAK-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 496.66, ALogP 5.8, HBA 9, HBD 2, PSA 92.27, QED 0.29
Compound (SMILES): CCOC(=O)Nc1cc(NCCN(CC)CC)c2nc(-c3ccco3)c(-c3ccco3)nc2n1
InChIKey: GXPHTOWHZAJXME-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 34800 nM (pChEMBL 4.460000038146973)
Descriptors: MW 464.53, ALogP 4.87, HBA 9, HBD 2, PSA 118.55, QED 0.34
Compound (SMILES): CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: HHICWLZMNOCMIQ-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 54600 nM (pChEMBL 4.260000228881836)
Descriptors: MW 456.55, ALogP 4.9, HBA 7, HBD 2, PSA 92.27, QED 0.39
Compound (SMILES): CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3cccs3)c(-c3cccs3)nc2n1
InChIKey: DZRVSXQHWIKCTG-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 468.61, ALogP 5.02, HBA 9, HBD 2, PSA 92.27, QED 0.37
Compound (SMILES): CCOC(=O)Nc1cc(NCCN(C)C)c2nc(-c3ccco3)c(-c3ccco3)nc2n1
InChIKey: YDKOUYRZFYPLEM-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 436.47, ALogP 4.09, HBA 9, HBD 2, PSA 118.55, QED 0.42
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(N)nc2nc(-c3ccco3)c(-c3ccco3)nc12
InChIKey: FEAJAPFPAUYWIC-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 434.54, ALogP 5.05, HBA 8, HBD 2, PSA 106.24, QED 0.36
Compound (SMILES): CCN(CC)CCCC(C)Nc1cc(N)nc2nc(-c3cccs3)c(-c3cccs3)nc12
InChIKey: NTPYCLUDUDQHIO-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 466.68, ALogP 5.99, HBA 8, HBD 2, PSA 79.96, QED 0.3
Compound (SMILES): CCOC(=O)Nc1nc(NC(C)CCCN(CC)CC)c2c(n1)SC(c1ccccc1)C(c1ccccc1)=N2
InChIKey: QPAPXDIFCXITEA-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 546.74, ALogP 6.94, HBA 8, HBD 2, PSA 91.74, QED 0.24
Compound (SMILES): CCOC(=O)Nc1nc(NCCCCN(CC)CC)c2c(n1)SC(c1ccccc1)C(c1ccccc1)=N2
InChIKey: YAJWMGFMGNZQPU-UHFFFAOYSA-N
Target: Cell division protein FtsZ (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WN95
Assay: Inhibition of Mycobacterium tuberculosis FtsZ polymerization expressed in Escherichia coli by light scattering assay
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 532.71, ALogP 6.55, HBA 8, HBD 2, PSA 91.74, QED 0.2
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1cccc2ccccc12
InChIKey: RRPAERSMESQZGZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 3.14, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1cccc2ccccc12
InChIKey: IFIOBXGPDCZFHS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 3.18, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccc2ccccc2c1
InChIKey: ZFAMNYWKHFOSQW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 351.45, ALogP 3.14, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1ccc2ccccc2c1
InChIKey: WKMRYRGJJJBJPR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 365.48, ALogP 3.18, HBA 3, HBD 1, PSA 52.65, QED 0.58
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccc2ccccc2n1
InChIKey: WIBQGMJPRAULFF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 352.44, ALogP 2.53, HBA 4, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 16.3 nM (pChEMBL 7.789999961853027)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNC[C@H]1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-RBMDBAKPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNC[C@@H]1CCc2ccccc2O1
InChIKey: YOHAOZXRTRJFLA-KHTASDDNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 357.45, ALogP 2.18, HBA 4, HBD 1, PSA 61.88, QED 0.6
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccccc1
InChIKey: KDAGAJOFBSXFID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 301.39, ALogP 1.98, HBA 3, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1ccccc1
InChIKey: LYRSUMJLFFTGBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 315.42, ALogP 2.03, HBA 3, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccco1
InChIKey: NEOYUATXSYPYJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 291.35, ALogP 1.58, HBA 4, HBD 1, PSA 65.79, QED 0.61
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1ccco1
InChIKey: SWXXXXYTYVIRKE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 305.38, ALogP 1.62, HBA 4, HBD 1, PSA 65.79, QED 0.59
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1cccs1
InChIKey: DAIRZKTXXRKMIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 307.42, ALogP 2.04, HBA 4, HBD 1, PSA 52.65, QED 0.62
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1cccs1
InChIKey: WUMXGJKQTWAZBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 321.45, ALogP 2.09, HBA 4, HBD 1, PSA 52.65, QED 0.59
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCc1ccccn1
InChIKey: GHIVAKBJGFVVAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 1.38, HBA 4, HBD 1, PSA 65.54, QED 0.61
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)N1CCCCNCCc1ccccn1
InChIKey: WIDGVWAUZDTQSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]-8-OH-DPAT from 5-HT1A receptor in Sprague-Dawley albinus rat cerebral cortex membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 316.4, ALogP 1.42, HBA 4, HBD 1, PSA 65.54, QED 0.58
Compound (SMILES): Cl.O=C1C2CCCCN2C(=O)N1CCCCNCC1CCc2ccccc2O1
InChIKey: WXETXZMUJRUDKO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone from dopamine D2 receptor in Sprague-Dawley albinus rat striatal membranes after 15 mins
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 371.48, ALogP 2.57, HBA 4, HBD 1, PSA 61.88, QED 0.59
Compound (SMILES): Cl.O=C1C2CCCN2C(=O)CN1CCCCNCC1CCc2ccccc2O1
InChIKey: PFLWEIMILZRZID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5HT1A receptor expressed in human HeLa cells assessed as inhibition of forskolin-stimulated cAMP production pretreated 20 mins before forskolin challenge measured after 2 hrs by RIA
Measurement: EC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 371.48, ALogP 1.58, HBA 4, HBD 1, PSA 61.88, QED 0.74