lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.Cl
InChIKey: GFGGZTNVJUNZEE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.58, ALogP 3.88, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: YUWFKFBORNVPBT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 451.54, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cl.O=C(c1ccc(Cl)cc1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: NTMBNTAWSSELPH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 455.99, ALogP 4.08, HBA 4, HBD 0, PSA 53.09, QED 0.59
Compound (SMILES): Cl.O=C(C1CC1)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1
InChIKey: HRQFLVPRFGMKJO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 385.51, ALogP 2.53, HBA 4, HBD 0, PSA 53.09, QED 0.68
Compound (SMILES): Cl.N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: PJJQGSLLJOVYBM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Inhibition of APN
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): CC(C)N1CCC(Oc2ccc(N3CCN(C(=O)c4ccc(F)cc4)CC3=O)cc2)CC1.Cl
InChIKey: UUVMYIPSOIHEGH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human recombinant histamine H1 receptor expressed in CHO cells assessed as inhibition of histamine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 439.53, ALogP 3.57, HBA 4, HBD 0, PSA 53.09, QED 0.71
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)OC)C(C)C)ccc1OC.Cl
InChIKey: IQCHUSYZGUIZKW-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 524.7, ALogP 3.1, HBA 8, HBD 3, PSA 129.34, QED 0.19
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCS(C)(=O)=O)c1)C(C)C.Cl
InChIKey: IOMKUILZWFXLOX-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 500.7, ALogP 2.91, HBA 7, HBD 3, PSA 127.95, QED 0.3
Compound (SMILES): CNC(=O)C(C)(C)CNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: DUQJZABPSGFIAE-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 565.8, ALogP 3.55, HBA 7, HBD 4, PSA 132.14, QED 0.19
Compound (SMILES): CNC(=O)CCCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: IBRYNEICTSHNBG-KRZJFFIJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 551.77, ALogP 3.31, HBA 7, HBD 4, PSA 132.14, QED 0.18
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCc2ccncc2)c1)C(C)C.Cl
InChIKey: XBGRVXVRMBBHSO-UOOHXKBVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 499.7, ALogP 4.5, HBA 6, HBD 3, PSA 106.7, QED 0.29
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: ZXGICKLYJBIUPL-JPIABUGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 523.72, ALogP 2.66, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VGRCPNFOLVMKEU-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): Cl.c1ccc2c(c1)c1ccccc1n2CCCN1CCN(C2CCCCC2)CC1
InChIKey: UTAQAKXKVXHUNE-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 79.9 nM (pChEMBL 7.099999904632568)
Descriptors: MW 375.56, ALogP 5.13, HBA 3, HBD 0, PSA 11.41, QED 0.61
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCC(=O)N(C)C)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: QWERIYBRQRDOHB-LQHVCSEWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 565.8, ALogP 3.65, HBA 7, HBD 3, PSA 123.35, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: WZZDKHMHJBXEGY-QMYFOHRPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 549.75, ALogP 3.06, HBA 7, HBD 4, PSA 132.14, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)N2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VZGGFDLVEISDJM-MROKUPSKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 593.85, ALogP 3.89, HBA 8, HBD 3, PSA 115.51, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)CN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: RDVXKRTVOWLXTJ-MROKUPSKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 593.85, ALogP 3.89, HBA 8, HBD 3, PSA 115.51, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: PTHRLKMXTUTDRY-JSEXCYGQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 509.69, ALogP 2.27, HBA 7, HBD 4, PSA 146.13, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: LABXUWGWRSKUQH-GONJHNKCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 523.72, ALogP 2.66, HBA 7, HBD 4, PSA 146.13, QED 0.22
Compound (SMILES): CC1(C)CCCN(CCCn2c3ccccc3c3ccccc32)C1.Cl
InChIKey: QVEKSJZDRXVPCY-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 320.48, ALogP 5.31, HBA 2, HBD 0, PSA 8.17, QED 0.63
Compound (SMILES): CC[C@H](NC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C)C(N)=O.Cl
InChIKey: ZMASIJMHDUTSBZ-LLXHTMMXSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)N[C@@H](CO)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: VBDBLNLJPDJVRP-VHIJBDTGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 539.71, ALogP 1.63, HBA 8, HBD 5, PSA 166.36, QED 0.17
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: QFNRIHWUSXDIJV-JPIABUGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 537.74, ALogP 3.05, HBA 7, HBD 4, PSA 146.13, QED 0.21
Compound (SMILES): CNC(=O)CCNC(=O)[C@@H](C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C)C(C)C.Cl
InChIKey: WZHXRZSBQMXUBS-NATPOTRJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 537.74, ALogP 2.92, HBA 7, HBD 4, PSA 132.14, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NC[C@H]2CCC(=O)N2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: WZZDKHMHJBXEGY-QLODFSLBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 549.75, ALogP 3.06, HBA 7, HBD 4, PSA 132.14, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: YQBNOHZTWLXQCD-ZLYCMTQRSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 565.8, ALogP 3.11, HBA 8, HBD 3, PSA 115.51, QED 0.22
Compound (SMILES): Cl.NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VKDGNNYJFSHYKD-FYZOBXCZSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCc2nn[nH]n2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: KVHXNGTXEPVYER-JPIABUGISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.73, ALogP 2.54, HBA 9, HBD 4, PSA 157.5, QED 0.19
Compound (SMILES): Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC#N)C(C)C)ccc1OC.Cl
InChIKey: TYZLHSYLWCSTCW-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 491.67, ALogP 3.45, HBA 7, HBD 3, PSA 126.83, QED 0.27
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCC(N)=O)C(C)C)ccc1OC.Cl
InChIKey: XDDTZGCWCZBADK-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 495.66, ALogP 2.02, HBA 7, HBD 4, PSA 146.13, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(N)=O)C(C)C)ccc1OC.Cl
InChIKey: UQCVHHXSRWQKGS-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 509.69, ALogP 2.41, HBA 7, HBD 4, PSA 146.13, QED 0.21
Compound (SMILES): CNC(=O)CCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: RVLFDKRINKJMPX-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 523.72, ALogP 2.67, HBA 7, HBD 4, PSA 132.14, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCC(=O)NCCOC)C(C)C)ccc1OC.Cl
InChIKey: TZCYSIZXXSPJPY-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 567.77, ALogP 2.69, HBA 8, HBD 4, PSA 141.37, QED 0.16
Compound (SMILES): C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21.Cl
InChIKey: KJWIQMYKCALYDM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Displacement of RU486 from human progesterone receptor by fluorescence polarization assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCNC(C)=O)C(C)C)ccc1OC.Cl
InChIKey: VNROKAIFBCKRMY-VXTLKDJFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 509.69, ALogP 2.28, HBA 7, HBD 4, PSA 132.14, QED 0.22
Compound (SMILES): CCS(=O)(=O)CCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCCCOC)c1)C(C)C.Cl
InChIKey: VJYBFNZTBLJHPF-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 544.76, ALogP 2.58, HBA 8, HBD 3, PSA 137.18, QED 0.23
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCS(=O)(=O)C(C)(C)C)C(C)C)ccc1OC.Cl
InChIKey: QFIAIOJLMGZPPW-RQWUYHMCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 586.84, ALogP 3.75, HBA 8, HBD 3, PSA 137.18, QED 0.21
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCS(=O)(=O)N(C)C)C(C)C)ccc1OC.Cl
InChIKey: MFGSCQIJBXNNCA-QFUPZHBKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 559.77, ALogP 2.04, HBA 8, HBD 3, PSA 140.42, QED 0.22
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCc2ccccn2)C(C)C)ccc1OC.Cl
InChIKey: OSZNQSYIOJDNTQ-AJVBMILFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 529.72, ALogP 3.78, HBA 7, HBD 3, PSA 115.93, QED 0.25
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2c[nH]cn2)C(C)C)ccc1OC.Cl
InChIKey: CDVFDCQEKKWNMC-GTGZQSAPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 532.73, ALogP 3.5, HBA 7, HBD 4, PSA 131.72, QED 0.2
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@@H](C)C(=O)NCCCc2nnn[nH]2)C(C)C)ccc1OC.Cl
InChIKey: ISXICDFXFYYDHT-HBEUCGSTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 534.7, ALogP 2.29, HBA 9, HBD 4, PSA 157.5, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(=O)OC)c1)C(C)C.Cl
InChIKey: BAGMVVQVKQYDRF-VOEIEMOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 506.73, ALogP 4.37, HBA 6, HBD 3, PSA 110.88, QED 0.24
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)OC)c1)C(C)C.Cl
InChIKey: OLYJYFUQDHFAFZ-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 480.65, ALogP 3.08, HBA 7, HBD 3, PSA 120.11, QED 0.25
Compound (SMILES): COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: JDIOPVWPNWOWJA-IEGYNWRZSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 563.82, ALogP 3.67, HBA 7, HBD 3, PSA 106.28, QED 0.22
Compound (SMILES): COc1cccc2c(CCCN3CCCC(C)(C)C3)cccc12.Cl
InChIKey: RCQQDOYAQZSSFW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cl.Oc1ccc2cccc(CCCN3CCN(C4CCCCC4)CC3)c2c1
InChIKey: OCLFVRYYRIHUNL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 352.52, ALogP 4.43, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCCCN2CCOCC2)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: QTJLVOCSSKOCET-MROKUPSKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 579.82, ALogP 3.5, HBA 8, HBD 3, PSA 115.51, QED 0.2
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCC(N)=O)c1)C(C)C.Cl
InChIKey: CHVSTRRGRIHDQY-HIZAEGLSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 491.72, ALogP 3.68, HBA 5, HBD 4, PSA 127.67, QED 0.28
Compound (SMILES): COCCCCc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BNCWHWNBMDRWPP-LQHVCSEWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of renin in human plasma
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 549.8, ALogP 3.85, HBA 6, HBD 4, PSA 136.9, QED 0.19
Compound (SMILES): COc1ccc2cccc(CCCN3CCCC(C)(C)C3)c2c1.Cl
InChIKey: JVDCAJUHSWQIBL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 4.12 nM (pChEMBL 8.380000114440918)
Descriptors: MW 311.47, ALogP 4.9, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): COc1cccc2c(CCCN3CCN(C4CCCCC4)CC3)cccc12.Cl
InChIKey: ATHFDCBJNGMMFL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 4.51 nM (pChEMBL 8.350000381469727)
Descriptors: MW 366.55, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): COc1ccc2c(CCCN3CCN(C4CCCCC4)CC3)cccc2c1.Cl
InChIKey: IHVVAAZJXQXDQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]pentazocine from Sigma1 receptor in guinea pig brain membrane
Measurement: Ki = 3.16 nM (pChEMBL 8.5)
Descriptors: MW 366.55, ALogP 4.73, HBA 3, HBD 0, PSA 15.71, QED 0.73
Compound (SMILES): CC1(C)CCCN(CCCc2cccc3ccc(O)cc23)C1.Cl
InChIKey: MXRSEYBOOWTXLI-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 297.44, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(OC)c(OCC(=O)NC)c1)C(C)C.Cl
InChIKey: SJEIUFYZTHMOFB-RKBSWOHJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 479.66, ALogP 2.66, HBA 6, HBD 4, PSA 122.91, QED 0.27
Compound (SMILES): CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)C[C@H](Cc1ccc(C(C)(C)C)c(OCS(C)(=O)=O)c1)C(C)C.Cl
InChIKey: DURGRZMJOZWJIO-VOEIEMOKSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human plasma renin after 1 hr by radioimmunoassay method
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 526.78, ALogP 4.2, HBA 6, HBD 3, PSA 118.72, QED 0.29
Compound (SMILES): Cl.NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: RZNQLFINCJHZDT-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 376.41, ALogP 3.55, HBA 5, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-VJDCAHTMSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 47754.8 nM (pChEMBL 4.320000171661377)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): COc1ccc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2c1.Cl
InChIKey: SZVYQDVXHONCIE-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D by [3H]cGMP scintillation proximity assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 393.45, ALogP 2.23, HBA 7, HBD 1, PSA 94.8, QED 0.56
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cccc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCC(N2CCCCC2)CC1
InChIKey: LDKAPZZKHOFVEM-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 604.19, ALogP 6.38, HBA 5, HBD 0, PSA 70.16, QED 0.38
Compound (SMILES): CN1CC[C@]23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)[C@H]1C5.Cl
InChIKey: BZGIIOKMFOWBDH-NWKBEHDCSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Displacement of [3H]p-Cl-DPDPE from rat recombinant delta opioid receptor expressed in C6 cells
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 374.44, ALogP 2.79, HBA 4, HBD 3, PSA 68.72, QED 0.57
Compound (SMILES): Cl.O=C(OC1(C2CCCC(c3cc(F)cc(F)c3)N2S(=O)(=O)c2ccc(Cl)cc2)CC1)N1CCNCC1
InChIKey: IPVZFTYTGFCDSQ-UHFFFAOYSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase mediated amyloid beta-40 production in HEK293 cells by whole cell-based assay
Measurement: IC50 = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 540.03, ALogP 4.48, HBA 5, HBD 1, PSA 78.95, QED 0.61
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-KXNXZCPBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: RXKJSZVEJJOWGQ-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GESRRLSITZLOAD-NWGPWHLASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 438 nM (pChEMBL 6.360000133514404)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-UAQRUVFQSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-WSCVZUBPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-GHXDPTCOSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): CC1(C)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2nnc(C(F)(F)F)n21.Cl
InChIKey: XACMNTAHNROASM-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-KXNXZCPBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: ZQLLFYQKYNSZTJ-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 498.43, ALogP 3.2, HBA 6, HBD 1, PSA 89.93, QED 0.42
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.Cl
InChIKey: REPUEGIPTSPLQL-PBCQUBLHSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine BChE at 100 uM by Ellman's method
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C.Cl
InChIKey: BMMRHWOSSJELQZ-LMOVPXPDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CNC1(/C=C\COc2cccnc2)CC1.Cl
InChIKey: ANCBPMUMDMXLNT-FBZPGIPVSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.77, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): CNC1(COc2ccc(Cl)nc2)CC1.Cl
InChIKey: IQSPHBDGPHJLEV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 212.68, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.Cl
InChIKey: VNRMGWLEPYHHBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonist activity at PPAR alpha in human HEK cells by transactivation assay
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](CO)NC3CCCC3)c2=O)c1Cl.Cl
InChIKey: LLGBGCWJSYKVSY-GMUIIQOCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist activity at human GnRHR assessed as inhibition of calcium flux by IP3 assay
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 584.01, ALogP 4.75, HBA 7, HBD 2, PSA 85.49, QED 0.36
Compound (SMILES): CNC1(/C=C/COc2cccnc2)CC1.Cl
InChIKey: ANCBPMUMDMXLNT-WGCWOXMQSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.77, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Cl.Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: GOSKOUSCEZVFNQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Cl.Nc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: HOXSTKACRDITJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [125I]iodoMLA from alpha-7 nAChR in rat cerebral cortex
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 265.36, ALogP 2.94, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O.Cl
InChIKey: PSGJFAIFQWIRNM-UHFFFAOYSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of PKCepsilon
Measurement: IC50 = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 338.31, ALogP 1.88, HBA 8, HBD 6, PSA 139.84, QED 0.45
Compound (SMILES): COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C.Cl
InChIKey: QGTQSCVSKWDMIL-GAOGQPCQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 659.83, ALogP 1.2, HBA 10, HBD 6, PSA 188.95, QED 0.19
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3Cl)c2n1.Cl.Cl
InChIKey: PWAAEAFKHAJRSN-OVWKBUNZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 618.52, ALogP 5.74, HBA 6, HBD 1, PSA 104.73, QED 0.24
Compound (SMILES): CN(C(=O)Cc1ccc2sccc2c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: OZSFWLCMWUHTDF-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 475 nM (pChEMBL 6.320000171661377)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1cccc(O)c1.Cl
InChIKey: SCTNLGBIKQEYLS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]- (+)-3-PPP binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 241.29, ALogP 2.76, HBA 2, HBD 3, PSA 70.64, QED 0.56
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(F)cc2)c1.Cl
InChIKey: YFZHLGBPBWVWCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 373.51, ALogP 5.12, HBA 3, HBD 0, PSA 21.7, QED 0.52
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)Nc3ccccc3)cc2)CC1.Cl.Cl
InChIKey: GLSBCKCEMUUASZ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration against Coagulation factor II
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 539.64, ALogP 4.38, HBA 7, HBD 4, PSA 142.34, QED 0.18
Compound (SMILES): Cc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl
InChIKey: PEDSELZLNJQSIS-YHLMHSEJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition of the specific binding of [3H]BK to human recombinant Bradykinin receptor B2 expressed in CHO cells.
Measurement: IC50 = 0.41 nM (pChEMBL 9.390000343322754)
Descriptors: MW 686.81, ALogP 5.35, HBA 7, HBD 1, PSA 117.08, QED 0.19
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nccn3C)cc2)cc1OC.Cl.Cl
InChIKey: BIBHYFQQMNHJOJ-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: In vitro inhibitory activity against beta-2 adrenergic receptor was measured by the inhibition of isoproterenol-induced relaxation of PGF2-alpha contracted guinea pig trachea
Measurement: Kd = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 411.5, ALogP 2.68, HBA 7, HBD 2, PSA 77.77, QED 0.47
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c2c1-c1ccccc1CO2.Cl
InChIKey: GWGXKDMXOJLHCR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.45, ALogP 4.62, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: AXODAGNFQUAYMR-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro
Measurement: IC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 423.56, ALogP 6.11, HBA 3, HBD 1, PSA 48.99, QED 0.37
Compound (SMILES): CN(c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)c1ccc(OCC(=O)O)cc1.Cl
InChIKey: UGIALUMPFZJXAO-JIDHJSLPSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 454.95, ALogP 4.44, HBA 5, HBD 3, PSA 82.03, QED 0.37
Compound (SMILES): Cl.O=C(O)COc1ccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: XCYBZELKWUXYJX-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 440.93, ALogP 4.41, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): C=Cc1cncc(OCC2(NC)CC2)c1.Cl
InChIKey: NQMTWXLSXDOAGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 204.27, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c(C)c1.Cl
InChIKey: LMIZKTXKVFZVCF-LMOVPXPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): C#Cc1cncc(OCC2(NC)CC2)c1.Cl
InChIKey: OMCWKSPPCOOYQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 202.26, ALogP 1.19, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): Cl.O=C(O)COc1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: NNHGILYMMKEZGT-BQAIUKQQSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Agonist activity at human beta-1 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 441.91, ALogP 4.46, HBA 5, HBD 3, PSA 88.02, QED 0.38
Compound (SMILES): CNC1(COc2cnc(Cl)c(Br)c2)CC1.Cl
InChIKey: YPOSIEIAGHFMLN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 291.58, ALogP 2.63, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CN(C)C1(COc2cccnc2)CC1.Cl
InChIKey: CALNBNTWFIWFOH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CNC1(CCc2cccnc2)CC1.Cl
InChIKey: YXUGYALOPHEMHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki = 1910 nM (pChEMBL 5.71999979019165)
Descriptors: MW 176.26, ALogP 1.77, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CNC1(COc2cccnc2)CC1.Cl
InChIKey: PLBXUIATHCUOIH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]alpha-bungaro-toxine from nicotinic alpha-7 receptor in rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 178.24, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: OPEFYTUMEVROIB-LMOVPXPDSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 421.53, ALogP 4.09, HBA 6, HBD 3, PSA 109.83, QED 0.37
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: IJHRCTJMAJTKEF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 463.43, ALogP 4.94, HBA 5, HBD 1, PSA 48.47, QED 0.5
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.Cl
InChIKey: SSNHYUGXRZNUCY-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonism of the guinea pig tachykinin NK1 receptor
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 730.86, ALogP 6.58, HBA 9, HBD 1, PSA 123.43, QED 0.13
Compound (SMILES): CCCN(CCC)CCc1cc(OC)ccc1OCCc1ccccc1.Cl
InChIKey: NUHBPBLWQLCWQE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory concentration against radioligand [3H](-)-sulpiride binding to Dopamine receptor D2 in rat
Measurement: IC50 = 791 nM (pChEMBL 6.099999904632568)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2c(c1)OCCO2
InChIKey: WRDHMBQYKIVESY-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Concentration required to inhibit 50% of Butyrylcholinesterase obtained from human serum was determined in vitro
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 365.47, ALogP 4.33, HBA 4, HBD 0, PSA 38.77, QED 0.71
Compound (SMILES): CCc1cc(Cl)c(OC)c(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)c1O.Cl
InChIKey: DCVLUUMDTJWVGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 503.07, ALogP 4.56, HBA 7, HBD 2, PSA 77.93, QED 0.42
Compound (SMILES): CC1(C)CCCN(CCCc2cccc3cc(O)ccc23)C1.Cl
InChIKey: STBVBFVCILQFRW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H]emopamil from Delta-(8)-Delta-(7) sterol isomerase in guinea pig liver membrane
Measurement: Ki = 352 nM (pChEMBL 6.449999809265137)
Descriptors: MW 297.44, ALogP 4.6, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(C)(C)c1ccc(C(=O)NCCCCN2CCN(c3nsc4ccccc34)CC2)cc1.Cl
InChIKey: LHGCUUBDLORLRN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 450.65, ALogP 4.93, HBA 5, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): CC(=O)Nc1ccccc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1.Cl
InChIKey: KASDHIMJWAXGEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 451.6, ALogP 3.59, HBA 6, HBD 2, PSA 77.57, QED 0.51
Compound (SMILES): Cc1cc2c(N3CCN(CCCCN4C(=O)SC5(CCCC5)C4=O)CC3)nccc2o1.Cl
InChIKey: STWNDEPTLWUSBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Ability to bind at 5-hydroxytryptamine 1A receptor of rat hippocampus by displacing [3H]8-OH-DPAT
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 442.59, ALogP 4.05, HBA 7, HBD 0, PSA 69.89, QED 0.63
Compound (SMILES): Cl.Nc1ccc(Cl)cc1C(=O)NCCCCN1CCN(c2nsc3ccccc23)CC1
InChIKey: FTYCAQOHLFJNKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro inhibitory activity against [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 444, ALogP 3.86, HBA 6, HBD 2, PSA 74.49, QED 0.43