lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(SCC(F)(F)F)nc3cc2N1
InChIKey: IUHHXRMJIDAZFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 889 nM (pChEMBL 6.050000190734863)
Descriptors: MW 394.38, ALogP 6.04, HBA 3, HBD 1, PSA 24.92, QED 0.5
Compound (SMILES): CCCCCCCCCCCCCCOC(=O)C[C@H]1CC[C@@](CO)(COC(=O)CCCCC)O1
InChIKey: GWROHGIFMNGLQC-LEAFIULHSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Displacement of [3H-20]-phorbol 12,13-dibutyrate(PDBU) from recombinant Protein kinase C alpha
Measurement: Ki = 2380 nM (pChEMBL 5.619999885559082)
Descriptors: MW 484.72, ALogP 6.65, HBA 6, HBD 1, PSA 82.06, QED 0.14
Compound (SMILES): CC(C)C(=O)N1CCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)CC1
InChIKey: VZSXZFYCTCSIIL-HNJDVHBFSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to Somatostatin receptor type 2 was determined
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 583.77, ALogP 3.61, HBA 6, HBD 4, PSA 146.62, QED 0.22
Compound (SMILES): CN1c2cc3nccc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: XVKGCRCPDDCQSC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 725 nM (pChEMBL 6.139999866485596)
Descriptors: MW 294.32, ALogP 4.41, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): CCC(C1=C(O)OC2CCCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIKey: STAQXBCHGVFYGC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 480.59, ALogP 5.17, HBA 6, HBD 2, PSA 116.49, QED 0.59
Compound (SMILES): CC(C)Cc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: JKPIHCSBJFLPKX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 483.64, ALogP 3.87, HBA 5, HBD 2, PSA 98.4, QED 0.53
Compound (SMILES): CN1c2cc3nc(Br)cc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: VVYNZIWKACJBBC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 373.22, ALogP 5.18, HBA 2, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): CC(C)(C)C(C1=C(O)OC2CCCCCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIKey: MXHFMCYCIQWRPT-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 522.67, ALogP 6.2, HBA 6, HBD 2, PSA 116.49, QED 0.48
Compound (SMILES): CC(C)(C)C(C1=C(O)OC2CCCCCCC2C1=O)c1ccccc1
InChIKey: MEFUCIOLCBAFPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 342.48, ALogP 5.52, HBA 3, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(S(C)(=O)=O)nc3cc2N1
InChIKey: RPRXVMKAASLJHF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 479 nM (pChEMBL 6.320000171661377)
Descriptors: MW 358.39, ALogP 3.79, HBA 4, HBD 1, PSA 59.06, QED 0.84
Compound (SMILES): N#CC(c1cccnc1)N1CCN(C(=O)Cc2ccc3ccccc3c2)CC1
InChIKey: HSRUFEJTMLJCHS-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 370.46, ALogP 3.19, HBA 4, HBD 0, PSA 60.23, QED 0.71
Compound (SMILES): O=C(Nc1c(F)cccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: XKPFJBJRMRYLPA-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 440.34, ALogP 4.17, HBA 6, HBD 3, PSA 156.07, QED 0.36
Compound (SMILES): O=C1CC2(C(=O)N1)C(=O)N(Cc1ccccc1)C(=O)c1cccn12
InChIKey: YDVVCCNGHDANGW-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 323.31, ALogP 0.41, HBA 5, HBD 1, PSA 88.48, QED 0.64
Compound (SMILES): CN1C(=O)c2cccn2C2(CC(=O)NC2=O)C1=O
InChIKey: HRIFDUQBARDWCY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 247.21, ALogP -1.16, HBA 5, HBD 1, PSA 88.48, QED 0.46
Compound (SMILES): CN(c1ncccc1CO)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: RFFVRHGYDOPFSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as template primer.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 457.56, ALogP 2.17, HBA 6, HBD 3, PSA 118.63, QED 0.52
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCN(Cc2ccccc2)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: ZHAAUSHVCCUMFA-NUQYGFQOSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to Somatostatin receptor type 2 was determined
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 603.81, ALogP 4.62, HBA 6, HBD 4, PSA 129.55, QED 0.17
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCN(C(=O)c2ccccc2)CC1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: SSIFKGIALREMAH-REVIUNNWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to Somatostatin receptor type 2 was determined
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 617.79, ALogP 4.26, HBA 6, HBD 4, PSA 146.62, QED 0.18
Compound (SMILES): C=CCc1cc(C(=O)CCC)ccc1OCCCNC(C)C
InChIKey: MGHUQEVMOYRXFV-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 303.45, ALogP 4.16, HBA 3, HBD 1, PSA 38.33, QED 0.38
Compound (SMILES): CCC(=O)Oc1ccc(OCCCNC(C)C)cc1
InChIKey: XZZYYWSATDDYNN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 265.35, ALogP 2.77, HBA 4, HBD 1, PSA 47.56, QED 0.45
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CC(N)=O)C1=O
InChIKey: RXMOCYUYPYEZFP-QWXGXRTQSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 534.52, ALogP 2.68, HBA 6, HBD 2, PSA 123.32, QED 0.48
Compound (SMILES): CCC(C1=C(O)OC2CCCC2C1=O)c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIKey: VUQNOBWFSJDGRL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.147 nM (pChEMBL 9.829999923706055)
Descriptors: MW 452.53, ALogP 4.39, HBA 6, HBD 2, PSA 116.49, QED 0.67
Compound (SMILES): CN1c2cc3nc(F)cc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: GJKAHGBPCPOMPE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 312.31, ALogP 4.55, HBA 2, HBD 0, PSA 16.13, QED 0.52
Compound (SMILES): CN1c2cc3nc(Cl)cc(C(F)(F)F)c3cc2CCC1(C)C
InChIKey: SDDPHJULYFFMMZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 328.76, ALogP 5.07, HBA 2, HBD 0, PSA 16.13, QED 0.63
Compound (SMILES): CC(C)(C)NC(=O)C1CCCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)C(CC#N)NC(=O)OCc1ccccc1
InChIKey: VKZMULLAGUUFSH-JLPGKWIASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 23.01 nM (pChEMBL 7.639999866485596)
Descriptors: MW 577.73, ALogP 3.05, HBA 7, HBD 4, PSA 143.79, QED 0.3
Compound (SMILES): COc1cc(CC(=O)N2CCN(C(C#N)c3cccnc3)CC2)cc(OC)c1OC
InChIKey: NOLGXOUXQLBOEQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 410.47, ALogP 2.06, HBA 7, HBD 0, PSA 87.92, QED 0.69
Compound (SMILES): CC(C)CCNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)(C)C
InChIKey: MEOZZXJKRIDSRG-YTCPBCGMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 2.999 nM (pChEMBL 8.520000457763672)
Descriptors: MW 618.78, ALogP 3.15, HBA 6, HBD 5, PSA 166.75, QED 0.19
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CCCC(=O)O)C(C)(C)C)C(=O)C(F)(F)F
InChIKey: LSSZMSBAZDQEGD-OZGRPGILSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 510.51, ALogP 0.37, HBA 6, HBD 4, PSA 161.98, QED 0.29
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(N3CCCCC3)cc2C1=O
InChIKey: OYXXATFJACEJGE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 6.44 nM (pChEMBL 8.1899995803833)
Descriptors: MW 396.49, ALogP 3.4, HBA 6, HBD 0, PSA 67.67, QED 0.73
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)NC1N=C(c2ccc(C(N)=O)cc2)c2ccccc2N(C)C1=O
InChIKey: XVYHWQOGORTPLY-JMTKMGNOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.49 nM (pChEMBL 9.3100004196167)
Descriptors: MW 490.51, ALogP 3.2, HBA 4, HBD 2, PSA 104.86, QED 0.55
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(CCO)C1=O
InChIKey: CFZFWNSAJHUAEM-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.52, ALogP 3.19, HBA 6, HBD 2, PSA 100.46, QED 0.5
Compound (SMILES): CC(=O)CCN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: FEZIWNSYTANXFR-YMGMXPECSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 547.56, ALogP 4.18, HBA 6, HBD 1, PSA 97.3, QED 0.46
Compound (SMILES): CCN(c1ncccc1COC)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: CACRBZIDSIEGGV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 485.61, ALogP 3.21, HBA 6, HBD 2, PSA 107.63, QED 0.51
Compound (SMILES): OC(CCN1CCN(c2cccc3c2OCCCO3)CC1)c1csc2ccc(F)cc12
InChIKey: RVCCCACLJWVHEM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 442.56, ALogP 4.45, HBA 6, HBD 1, PSA 45.17, QED 0.63
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: WYLHVGDQSFFBRA-FBOXXWIASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 528.57, ALogP 1.65, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): CC(C)NCCCOc1ccccc1Cc1ccccc1
InChIKey: SDXCOFMADDLLKC-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 283.42, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.74
Compound (SMILES): C[C@H](C(=O)NO)C(=O)N[C@@H](C)C(=O)NCC(N)=O
InChIKey: KMLCHDCGLOPJCG-WHFBIAKZSA-N
Target: Glycogen phosphorylase, brain form (SINGLE PROTEIN), Homo sapiens
UniProt: P11216
Assay: Inhibitory activity against Pig Skeletal Glycogen Phosphorylase b
Measurement: Ki >= 100000 nM (pChEMBL 4)
Descriptors: MW 260.25, ALogP -2.77, HBA 5, HBD 5, PSA 150.62, QED 0.2
Compound (SMILES): CC(C)CNC(=O)N(C)C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1
InChIKey: FMPMJVJLQMRBAG-KMDXXIMOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 1499.68 nM (pChEMBL 5.820000171661377)
Descriptors: MW 541.65, ALogP 1.54, HBA 6, HBD 5, PSA 163.09, QED 0.24
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)OCO3)c2ccccc2N(C)C1=O
InChIKey: FPHRWTAZSYIACK-ODCWNRFASA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 491.49, ALogP 3.83, HBA 5, HBD 1, PSA 80.23, QED 0.59
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(=O)ccoc3c2)c2ccccc2N(C)C1=O
InChIKey: AHSBZPJSUYPXJE-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 515.52, ALogP 4.21, HBA 5, HBD 1, PSA 91.98, QED 0.43
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)CN(C)C)C(C)(C)C)C(=O)C(F)(F)F
InChIKey: GPOXDMVZFSDWFS-WQKBPTQTSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 481.52, ALogP -0.32, HBA 6, HBD 3, PSA 127.92, QED 0.39
Compound (SMILES): O=C(Nc1ccccc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc([N+](=O)[O-])ccn1
InChIKey: LIOKFTMUGRDMBH-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.34, ALogP 3.43, HBA 7, HBD 3, PSA 168.96, QED 0.38
Compound (SMILES): CC(NC(=O)[C@H](CC(=O)N(C)C)NC(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C(=O)C(F)(F)F
InChIKey: XMFIGYDGGPBWIU-VBVNFKHJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 495.54, ALogP 1.1, HBA 5, HBD 4, PSA 136.71, QED 0.4
Compound (SMILES): OC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccccc12
InChIKey: SSPZTQRQPYEDFI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 66.7 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.56, ALogP 5.3, HBA 4, HBD 1, PSA 26.71, QED 0.49
Compound (SMILES): OC(CCN1CCN(c2cnc3ccccc3c2)CC1)c1csc2ccccc12
InChIKey: FFDJMJKKWSECNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 995 nM (pChEMBL 6)
Descriptors: MW 403.55, ALogP 4.7, HBA 5, HBD 1, PSA 39.6, QED 0.52
Compound (SMILES): CCCC[S+]([O-])c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: CQKOSWRZVHXQBF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 335 nM (pChEMBL 6.46999979019165)
Descriptors: MW 384.47, ALogP 5.3, HBA 3, HBD 1, PSA 47.98, QED 0.73
Compound (SMILES): CCC(C1=C(O)OC2CCCCCC2C1=O)c1ccccc1
InChIKey: BLNBXVRUTLEPNM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 300.4, ALogP 4.5, HBA 3, HBD 1, PSA 46.53, QED 0.89
Compound (SMILES): CC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)OCc1ccccc1
InChIKey: NYUFUODXMXEYLV-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.34, ALogP 2.2, HBA 5, HBD 3, PSA 138.2, QED 0.39
Compound (SMILES): O=C(O)CCC(CP(=O)(O)CC(Cc1ccccc1)C(=O)O)C(=O)O
InChIKey: KQIQPDMFXYRLSW-UHFFFAOYSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70627
Assay: Inhibitory concentration against rat brain NAALADase (Folate hydrolase)
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.31, ALogP 1.77, HBA 4, HBD 4, PSA 149.2, QED 0.43
Compound (SMILES): CC(C)(C)C(=O)N1CCN(C(C#N)c2cccnc2)CC1
InChIKey: AIFRPOVILWOZEW-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 286.38, ALogP 1.84, HBA 4, HBD 0, PSA 60.23, QED 0.83
Compound (SMILES): N#CC(c1cccnc1)C1CCN(C(=O)C(c2ccccc2)c2ccccc2)CC1
InChIKey: DBKJBAQPDMQAHQ-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Concentration tested in vitro to inhibit PAF-induced maximum aggregation (PAF-Antagonistic activity) by 50%.
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 395.51, ALogP 4.76, HBA 3, HBD 0, PSA 56.99, QED 0.63
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C)C(C)C
InChIKey: ZMUXQSPYJHQGDH-QJIWQAPWSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 480.53, ALogP 1.06, HBA 5, HBD 4, PSA 133.47, QED 0.35
Compound (SMILES): CC1=C(c2ccccc2)Cc2ccc(OCCCCCCN3CCC(O)CC3)cc2C1=O
InChIKey: PWLUOPBBSJZIGI-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 5128.61 nM (pChEMBL 5.289999961853027)
Descriptors: MW 433.59, ALogP 5.3, HBA 4, HBD 1, PSA 49.77, QED 0.55
Compound (SMILES): OC(CCN1CCN(c2cccc3cccnc23)CC1)c1csc2ccc(F)cc12
InChIKey: HOSAPRPVTWOIOP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenates
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 421.54, ALogP 4.83, HBA 5, HBD 1, PSA 39.6, QED 0.5
Compound (SMILES): CC(C)CCNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)OCc1ccccc1)C(C)(C)C
InChIKey: LPZLQXJFQAUMFG-GMQQYTKMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 597.76, ALogP 3.1, HBA 6, HBD 5, PSA 163.09, QED 0.21
Compound (SMILES): CC(C)CNC(=O)N(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1)C(C)(C)C
InChIKey: LQUDIBKDTLWXQQ-HZFUHODCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 6.012 nM (pChEMBL 8.220000267028809)
Descriptors: MW 604.75, ALogP 2.76, HBA 6, HBD 5, PSA 166.75, QED 0.2
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cc(C(F)(F)F)ccn1
InChIKey: WJQLBXAOKBDLKS-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 496.4, ALogP 5.69, HBA 5, HBD 3, PSA 125.82, QED 0.31
Compound (SMILES): Cc1ccnc(C(=O)Nc2cc3ccccc3cc2Oc2ccc(C(=O)O)c(C(=O)O)c2)c1
InChIKey: WZJSYMIZGCAZDT-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.43, ALogP 4.98, HBA 5, HBD 3, PSA 125.82, QED 0.38
Compound (SMILES): CCc1cccnc1N(C)C1CCN(C(=O)c2cc3cc(NS(C)(=O)=O)ccc3[nH]2)CC1
InChIKey: XGLHQQJIAXWDRG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 455.58, ALogP 3.24, HBA 5, HBD 2, PSA 98.4, QED 0.59
Compound (SMILES): O=C(Nc1cc2ccccc2cc1Oc1ccc(C(=O)O)c(C(=O)O)c1)c1cccc([N+](=O)[O-])c1
InChIKey: JBBXVIDGJVLZDU-UHFFFAOYSA-N
Target: Glycogen phosphorylase, liver form (SINGLE PROTEIN), Homo sapiens
UniProt: P06737
Assay: Inhibitory activity against HLGP(human liver glycogen phosphorylase)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 472.41, ALogP 5.19, HBA 6, HBD 3, PSA 156.07, QED 0.25
Compound (SMILES): CC(C)N1C(=O)c2cccn2C(CCC(=O)O)C1=O
InChIKey: CODCLXJAWZHYFX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 264.28, ALogP 1.28, HBA 4, HBD 1, PSA 79.61, QED 0.83
Compound (SMILES): CN1C(=O)c2cccn2C(CCC(=O)O)C1=O
InChIKey: XYSGESXASWFULF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 236.23, ALogP 0.51, HBA 4, HBD 1, PSA 79.61, QED 0.78
Compound (SMILES): O=C(O)CC1C(=O)N(Cc2ccc(Br)cc2F)C(=O)c2cccn21
InChIKey: RAHLNQZUBSFSOA-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: In vitro inhibitory activity against aldose reductase in porcine lens.
Measurement: IC50 = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 395.18, ALogP 2.59, HBA 4, HBD 1, PSA 79.61, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: IZNMQRXJXGYBJH-MQBSTWLZSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Evaluated for the activation of human thrombin receptor measured by platelet aggregation
Measurement: EC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 591.71, ALogP -2.91, HBA 8, HBD 9, PSA 270.14, QED 0.05
Compound (SMILES): CCC(C1=C(O)OC2CCCCCCC2C1=O)c1ccccc1
InChIKey: FQRSFLXHOQMVBD-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 314.43, ALogP 4.89, HBA 3, HBD 1, PSA 46.53, QED 0.86
Compound (SMILES): CCC(C1=C(O)OC2CCCCC2C1=O)c1ccccc1
InChIKey: QFYAYRVSLCOWOC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 286.37, ALogP 4.11, HBA 3, HBD 1, PSA 46.53, QED 0.91
Compound (SMILES): CP(=O)(O)CCC/C=C\C[C@@H]1[C@@H](/C=C/[C@@H](O)COc2ccccc2)[C@H](O)C[C@@H]1O
InChIKey: RXTAVSNCEWWPED-LUQOTIDNSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In vitro binding at FP human prostaglandin receptor using [3H]PGF-2 alpha as radioligand
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 424.47, ALogP 2.97, HBA 5, HBD 4, PSA 107.22, QED 0.25
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCP(=O)(O)CC)[C@@H](O)C[C@H]1O
InChIKey: QRHKHJQRUPOSBK-GPPPFWBLSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In vitro binding at FP human prostaglandin receptor using [3H]PGF-2 alpha as radioligand
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 402.51, ALogP 3.86, HBA 4, HBD 4, PSA 97.99, QED 0.21
Compound (SMILES): CN1Cc2c(C(=O)OC(C)(C)C)ncn2-c2ccc(O)cc2C1=O
InChIKey: XJRDHPKTMGWJGN-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Binding affinity against alpha-1-beta-3-gamma-2 GABAA/BzR receptor subtype.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 329.36, ALogP 2.12, HBA 6, HBD 1, PSA 84.66, QED 0.81
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(C)C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: MMEHWUPKYUPQJD-TXJLAWCJSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Micro molar potency to inhibit human cytomegalovirus (HCMV) protease
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 494.56, ALogP 1.45, HBA 5, HBD 4, PSA 133.47, QED 0.33
Compound (SMILES): CNC(=O)CN1C(=O)[C@@H](NC(=O)[C@@H](C)Cc2ccc(F)c(F)c2)N=C(c2ccc3c(c2)OCO3)c2ccccc21
InChIKey: WQWFZBANPXEBCF-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 548.55, ALogP 2.94, HBA 6, HBD 2, PSA 109.33, QED 0.47
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1
InChIKey: GOPOKSYQSCTBIU-GRYQFIPSSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 718.9, ALogP 3.92, HBA 8, HBD 5, PSA 184.95, QED 0.12
Compound (SMILES): CCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(C#N)cn2)c1Cl
InChIKey: CBDHDNQKYMVBTK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 374.8, ALogP 3.82, HBA 4, HBD 2, PSA 87.04, QED 0.83
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCC3=O)c2ccccc2N(C)C1=O
InChIKey: IOFFAAZPTYLRCR-RKOGDMNLSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 501.53, ALogP 4.23, HBA 4, HBD 1, PSA 78.84, QED 0.57
Compound (SMILES): CC1(C)CCc2cc3c(C(F)(F)F)cc(C(F)(F)F)nc3cc2N1
InChIKey: TYYOBUBDDDDKPC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 467 nM (pChEMBL 6.329999923706055)
Descriptors: MW 348.29, ALogP 5.41, HBA 2, HBD 1, PSA 24.92, QED 0.64
Compound (SMILES): O=C(Oc1cccc(Cl)n1)c1cc2cc(CCl)ccc2oc1=O
InChIKey: OMYRMHAKNNIGHA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 350.16, ALogP 3.8, HBA 5, HBD 0, PSA 69.4, QED 0.31
Compound (SMILES): CCC(c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c(O)c2c(oc1=O)CCCCCCCC2
InChIKey: QWFUVXWNTBYMHA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 520.65, ALogP 6, HBA 6, HBD 2, PSA 120.4, QED 0.41
Compound (SMILES): C=CCc1cc(NC(C)=O)ccc1OCCCNC(C)C
InChIKey: LPFRIUKYXUNQKZ-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 290.41, ALogP 3.14, HBA 3, HBD 2, PSA 50.36, QED 0.54
Compound (SMILES): OC(CCN1CCN(c2cccc3ccccc23)CC1)c1csc2ccc(F)cc12
InChIKey: UBSRWNBGOMICGX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity towards Serotonin transporter (5-HTT) in rat frontal cortex homogenates
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 420.55, ALogP 5.44, HBA 4, HBD 1, PSA 26.71, QED 0.47
Compound (SMILES): CN(C)c1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: QDPYWECADSNWDC-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 323.36, ALogP 4.46, HBA 3, HBD 1, PSA 28.16, QED 0.84
Compound (SMILES): C=CCc1cc(C(=O)CCC)ccc1OCC(O)CNC(C)C
InChIKey: GHLLHSFNWQEBJF-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 319.45, ALogP 3.14, HBA 4, HBD 2, PSA 58.56, QED 0.49
Compound (SMILES): CCCCSc1cc(C(F)(F)F)c2cc3c(cc2n1)NC(C)(C)CC3
InChIKey: VAWAQUCTWORRFF-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 1866 nM (pChEMBL 5.730000019073486)
Descriptors: MW 368.47, ALogP 6.28, HBA 3, HBD 1, PSA 24.92, QED 0.51
Compound (SMILES): CC(C)=CCC/C(C)=C/c1ccccc1OCCCN(C)C(C)C
InChIKey: SLSMYFRHDVRAMZ-LVZFUZTISA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 329.53, ALogP 5.95, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CC(C)NCCCOc1ccc(-c2cccnc2)cc1
InChIKey: HVXASQVPKLDBLI-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 270.38, ALogP 3.52, HBA 3, HBD 1, PSA 34.15, QED 0.78
Compound (SMILES): COc1c(C(C)=O)ccc(F)c1CCNC(=O)Nc1ccc(Cl)cn1
InChIKey: CZVZTRQYAQOLCN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 365.79, ALogP 3.45, HBA 4, HBD 2, PSA 80.32, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(-c2oc3ccccc3c(=S)c2-c2ccc(F)cc2)cc1
InChIKey: XQVVDFDAGQNXNT-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: In vitro inhibitory activity against Prostaglandin G/H synthase 2 from mouse peritoneal macrophages
Measurement: IC50 = 72443.6 nM (pChEMBL 4.139999866485596)
Descriptors: MW 410.49, ALogP 6.04, HBA 4, HBD 0, PSA 47.28, QED 0.39
Compound (SMILES): CC(C)NC(=O)N1CCCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c2c[nH]c3ccccc23)C1
InChIKey: XHSXPDVAQQJLDA-BGZCLXCMSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 598.79, ALogP 3.54, HBA 6, HBD 5, PSA 158.65, QED 0.19
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(=O)C(c2ccccc2)c2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: AUBQUXYCNPBQLF-QXPPEDJNSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 707.92, ALogP 5.78, HBA 6, HBD 4, PSA 146.62, QED 0.1
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2ccc(F)c(F)c2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: OHEUJYJUVYPNKL-SKUHQNRXSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 639.79, ALogP 4.9, HBA 6, HBD 4, PSA 129.55, QED 0.16
Compound (SMILES): CC1=CC(C)(C)N(C)c2cc3nc(Cl)cc(C(F)(F)F)c3cc21
InChIKey: LZSOTBPUPCYYJR-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory concentration against human androgen receptor (AR) dependent transcriptional activity in co-transfected mammalian CV-1 cells
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 340.78, ALogP 5.54, HBA 2, HBD 0, PSA 16.13, QED 0.59
Compound (SMILES): CCOc1ccc(Cl)c(C2CC2NC(=O)Nc2cc(Cl)cnn2)c1F
InChIKey: UKROUTQOUAGVLP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 385.23, ALogP 4, HBA 4, HBD 2, PSA 76.14, QED 0.82
Compound (SMILES): C=CCc1cc(OCCCC)ccc1OCCCNC(C)C
InChIKey: BLGFFZRIKMFSOM-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 305.46, ALogP 4.36, HBA 3, HBD 1, PSA 30.49, QED 0.46
Compound (SMILES): COC(=O)CC(c1ccccc1)C1CCCCN1
InChIKey: UNZOEGHTYNNNEE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): C[C@@H](Cc1ccc(F)c(F)c1)C(=O)N[C@H]1N=C(c2ccc3c(c2)CCNC3=O)c2ccccc2N(C)C1=O
InChIKey: HVQJORYFWKZQOB-YHAMSUFESA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: In vitro inhibition of gamma secretase.
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 516.55, ALogP 3.39, HBA 4, HBD 2, PSA 90.87, QED 0.54
Compound (SMILES): CN1C2CCC1[C@@H](CCCc1ccccc1)[C@@H](c1ccccc1)C2
InChIKey: RLMZUHBCDKPCHQ-YGZJECHCSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 319.49, ALogP 5.28, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): O=C(S[C@@H]1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O)c1ccccc1
InChIKey: JOAYRZNLIOEINU-QLFBSQMISA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 347.44, ALogP 2.8, HBA 4, HBD 1, PSA 74.68, QED 0.91
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2ccc3ccccc3c2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: XTJMLCAUNHFIRS-VPDITASWSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 653.87, ALogP 5.78, HBA 6, HBD 4, PSA 129.55, QED 0.11
Compound (SMILES): COc1cccc(CN2CCCC(C(=O)NC(C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C)[C@@H](C)c3c[nH]c4ccccc34)C2)c1
InChIKey: MDGYMVFSBKXGQB-PJFICEEDSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 633.83, ALogP 4.63, HBA 7, HBD 4, PSA 138.78, QED 0.15
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2ccc3c(c2Cl)OCO3)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: XWGIRFFCAHGQSB-PUHKGKSESA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 682.26, ALogP 5.01, HBA 8, HBD 4, PSA 148.01, QED 0.15
Compound (SMILES): CC(C)(C)OC(=O)[C@@H]1CCCN1C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
InChIKey: XKUVIMUEIJTDOA-HJOGWXRNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory potency against HIV-1 protease
Measurement: IC50 = 6501.3 nM (pChEMBL 5.190000057220459)
Descriptors: MW 468.59, ALogP 3.69, HBA 6, HBD 2, PSA 88.1, QED 0.55
Compound (SMILES): Oc1cccc2c1CC[C@@H]1[C@@H]2CCCN1C/C=C/I
InChIKey: UFRAOVUFDVZUBA-SCSQUAGVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]-SCH- 23390 from Dopamine receptor D1 of rat striatal membranes
Measurement: IC50 = 1130 nM (pChEMBL 5.949999809265137)
Descriptors: MW 369.25, ALogP 3.84, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): CCOc1ccc(Cl)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: GQMFTUBBCVWGHH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 384.24, ALogP 4.6, HBA 3, HBD 2, PSA 63.25, QED 0.79
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCP(=O)(O)O)[C@@H](O)C[C@H]1O
InChIKey: CORBBDSFEDXTSS-LYDKCQJDSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In vitro binding at FP human prostaglandin receptor using [3H]- PGF-2 alpha as radioligand
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 390.46, ALogP 2.75, HBA 4, HBD 5, PSA 118.22, QED 0.2
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(C(c2ccccc2)c2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: IMWCKHQQVPILQC-OPLXTFTISA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 679.91, ALogP 6.21, HBA 6, HBD 4, PSA 129.55, QED 0.09
Compound (SMILES): CCCC#Cc1ccc(OCCCc2c[nH]cn2)cc1
InChIKey: IQSOWIZWWSJISN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonist potency at Histamine H3 receptor measured as K+-evoked [3H]histamine release from synaptosomes of rat cerebral cortex.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 268.36, ALogP 3.57, HBA 2, HBD 1, PSA 37.91, QED 0.64
Compound (SMILES): O=C(N[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1
InChIKey: SPYSOSUFGSNSMY-BZNQNGANSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b assessed as inorganic phosphate release
Measurement: Ki = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 283.28, ALogP -1.78, HBA 6, HBD 5, PSA 119.25, QED 0.45
Compound (SMILES): CN1C2CCC1[C@@H](CCCO)[C@@H](c1ccccc1)C2
InChIKey: UWVPIELOVLRQGC-VUROTCPHSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity to dopamine transporter (DAT) using [3H]WIN-35428 as a radioligand
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 259.39, ALogP 3.03, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CCOc1ccc(F)c(C2CC2NC(=O)Nc2ccc(Cl)cn2)c1F
InChIKey: QLRFOQAJDSEUSU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase inhibitory activity against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer.
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 367.78, ALogP 4.09, HBA 3, HBD 2, PSA 63.25, QED 0.84
Compound (SMILES): C=CCc1cc(OC(=O)CC)ccc1OCCCNC(C)C
InChIKey: TYOWLIKQVJJCEX-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 305.42, ALogP 3.5, HBA 4, HBD 1, PSA 47.56, QED 0.31
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ncccc2N1
InChIKey: NTSBZVCEIVPKBJ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human Cyclin-dependent kinase 5-p35nck5a
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2cccnc2N1
InChIKey: YZVVOFLCHCBTMZ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 5/CDK5 activator 1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q15078
Assay: Inhibition of human Cyclin-dependent kinase 5-p35nck5a
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 328.17, ALogP 3.49, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(=O)c1ccc2ccccc2n1
InChIKey: JVBMLUUKYDVROE-OBXRUURASA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Antiviral activity against HTLV-1 RF infected MT-2 cells
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 616.72, ALogP 1.2, HBA 7, HBD 5, PSA 183.82, QED 0.21
Compound (SMILES): CCCCOc1ccc(OCCCNC(C)C)cc1
InChIKey: YSFSJCSWXNDCJN-UHFFFAOYSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Inhibition of rat microsomal squalene synthase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 265.4, ALogP 3.63, HBA 3, HBD 1, PSA 30.49, QED 0.66
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCP(=O)(O)OCC)[C@@H](O)C[C@H]1O
InChIKey: UOQWOMBLBIOECS-GPPPFWBLSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In vitro binding at FP human prostaglandin receptor using [3H]- PGF-2 alpha as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 418.51, ALogP 3.79, HBA 5, HBD 4, PSA 107.22, QED 0.19
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCC[PH](=O)O)[C@@H](O)C[C@H]1O
InChIKey: AVGLHCULUVOTRL-LYDKCQJDSA-N
Target: Prostaglandin F2-alpha receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43088
Assay: In vitro binding at FP human prostaglandin receptor using [3H]PGF-2 alpha as radioligand
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 374.46, ALogP 3.04, HBA 4, HBD 4, PSA 97.99, QED 0.24
Compound (SMILES): C[N+]1(C)CCN(c2ccccc2)CC1
InChIKey: MKGIQRNAGSSHRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Compound was evaluated for functional potencies and efficacies at human Nicotinic acetylcholine receptor alpha7
Measurement: EC50 = 95000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 191.3, ALogP 1.58, HBA 1, HBD 0, PSA 3.24, QED 0.61
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)[C@H]1CC[C@@H]1S
InChIKey: MPJOJAKECQHSSG-FXQIFTODSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 12730 nM (pChEMBL 4.889999866485596)
Descriptors: MW 229.3, ALogP 0.77, HBA 3, HBD 2, PSA 57.61, QED 0.69
Compound (SMILES): O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H]1S
InChIKey: MPJOJAKECQHSSG-GJMOJQLCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 229.3, ALogP 0.77, HBA 3, HBD 2, PSA 57.61, QED 0.69
Compound (SMILES): C[C@@H](c1c[nH]c2ccccc12)C(NC(=O)C1CCCN(Cc2ccccc2-c2ccccc2)C1)C(=O)N[C@@H](CCCCN)C(=O)OC(C)(C)C
InChIKey: KJKZOKVFJPDHQM-YWRADIDCSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human somatostatin 2 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 679.91, ALogP 6.29, HBA 6, HBD 4, PSA 129.55, QED 0.09