lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)(C)c1cc(/C=C2/C(=O)Nc3ncccc32)cc(C(C)(C)C)c1O
InChIKey: PEWCKIZLBXHCMC-XNTDXEJSSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 350.46, ALogP 4.87, HBA 3, HBD 2, PSA 62.22, QED 0.72
Compound (SMILES): O=C1Nc2ccccc2/C1=C/c1ccc(-c2cccs2)s1
InChIKey: FXSZWRDLPDUWGV-RAXLEYEMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 309.42, ALogP 4.97, HBA 3, HBD 1, PSA 29.1, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CO)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)O)[C@@H](C)O
InChIKey: HMJDTHFFUZCTEX-KXJTVXFKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig brain membrane of Opioid receptor delta 1
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 686.76, ALogP -1.94, HBA 10, HBD 10, PSA 269.51, QED 0.08
Compound (SMILES): N#CN/C(=N\CCCCNC(=O)c1ccc(C2c3ccc(O)cc3OC3=CC(=O)C=CC32)c(C(=O)O)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: FFDJCVKDTAJLHP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 8912.51 nM (pChEMBL 5.050000190734863)
Descriptors: MW 746.86, ALogP 5.23, HBA 9, HBD 5, PSA 185.61, QED 0.05
Compound (SMILES): N#CN/C(=N\CCNC(=O)c1ccc(C2c3ccc(O)cc3OC3=CC(=O)C=CC32)c(C(=O)O)c1)NCCCOc1cccc(CN2CCCCC2)c1
InChIKey: CCMLYXNWTPSPTL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Histamine H2 receptor antagonistic activity on the isolated spontaneously beating guinea pig right atrium
Measurement: Kd = 66069.34 nM (pChEMBL 4.179999828338623)
Descriptors: MW 718.81, ALogP 4.45, HBA 9, HBD 5, PSA 185.61, QED 0.06
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](CO)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCCNC(=O)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)CNC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CO)NC(=O)[C@H](N)Cc2c[nH]cn2)[C@H](C)O)[C@H](C)O)C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@H](CO)C(=O)N1)C(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H](C(N)=O)[C@H](C)O
InChIKey: ABUBZRJGTWLEKD-FOIYZQJOSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: In vitro receptor binding affinity (95% CL) using rat liver plasma membrane bioassay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 3463.8
Compound (SMILES): O=C(OC1CN2CCC1CC2)[C@](O)(c1ccccc1)c1ccc(CCCF)cc1
InChIKey: HDCVIADZSOEXDV-GITCGBDTSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Bos taurus
UniProt: Q8WMX0
Assay: In vitro binding affinity against bovine striatal membrane using [3H]pirenzepine
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 397.49, ALogP 3.46, HBA 4, HBD 1, PSA 49.77, QED 0.73
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(C)(CC(=O)NO)CC(C)C
InChIKey: OHSLOLSYLUBGHH-DJZRFWRSSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix Metallo Proteinase-1 (MMP-1)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 393.48, ALogP 1.42, HBA 5, HBD 4, PSA 116.76, QED 0.35
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3cccs3)c(O)nc2cc1Cl
InChIKey: KOHSYYWXDQLZCT-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 433.92, ALogP 5.14, HBA 7, HBD 2, PSA 97.52, QED 0.41
Compound (SMILES): O=[N+]([O-])c1cc2c(OCCC3CCCCN3)c(-c3ccc4ccccc4c3)c(O)nc2cc1Cl
InChIKey: HYDMAFBYHFZUPZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Antagonist activity against Gonadotropin-releasing hormone receptor (GnRHr) in rat pituitary cells
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 477.95, ALogP 6.23, HBA 6, HBD 2, PSA 97.52, QED 0.25
Compound (SMILES): O=C1N(Cc2ccccc2)C(=O)N1Cc1ccccc1
InChIKey: PGIXYPNBNAOYHW-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: Compound was evaluated for its inhibitory activity against bovine pancreatic alpha-chymotrypsin
Measurement: IC50 = 0.69 nM (pChEMBL 9.15999984741211)
Descriptors: MW 266.3, ALogP 3.24, HBA 2, HBD 0, PSA 40.62, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: PDGYBCXJKZHOPO-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 538.78, ALogP 7.05, HBA 4, HBD 1, PSA 48.47, QED 0.35
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(N)=O
InChIKey: USOXQZNJFMKTKJ-XVNBXDOJSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 204.19, ALogP 0.49, HBA 4, HBD 3, PSA 107.34, QED 0.37
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[n+]1ccccc1
InChIKey: GXLCKYHCKCOHHS-VXNXHJTFSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by clotting test
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 536.66, ALogP -0.18, HBA 5, HBD 4, PSA 163.86, QED 0.12
Compound (SMILES): CC(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[n+]1ccccc1
InChIKey: WQGWVEZZZYOFGD-VXNXHJTFSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by clotting test
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 542.71, ALogP 0.55, HBA 5, HBD 4, PSA 163.86, QED 0.12
Compound (SMILES): NC(N)=NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)CC1CCCCC1)C(=O)C[n+]1ccccc1
InChIKey: OPAFSAIGUGANFR-FSSWDIPSSA-O
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was measured for the inhibition of alpha-human thrombin by clotting test
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 500.67, ALogP 0.37, HBA 5, HBD 4, PSA 160.78, QED 0.14
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(C)(O)Cc2ccc3c(c2)OCO3)c1Cl
InChIKey: SSUWDCUTKUTXBQ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.93, ALogP 3.68, HBA 8, HBD 2, PSA 110.89, QED 0.58
Compound (SMILES): COc1cc(-c2nn([C@H]3CC[C@H](N4CCN(C)CC4)CC3)c3ncnc(N)c23)ccc1NC(=O)CCc1ccccc1
InChIKey: WGBGLPNMHGTLQS-SOAUALDESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of human src kinase.
Measurement: IC50 = 155 nM (pChEMBL 6.809999942779541)
Descriptors: MW 568.73, ALogP 4.39, HBA 9, HBD 2, PSA 114.43, QED 0.32
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCCCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: MHEYENUCWKQKPB-MHZLTWQESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 276 nM (pChEMBL 6.559999942779541)
Descriptors: MW 463.63, ALogP 6.77, HBA 3, HBD 1, PSA 45.23, QED 0.33
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(=O)c2ccccc2)cc1OC1CCCC1
InChIKey: QUFHEZCKMOXNAW-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory potency against pig aortic PDE V.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 415.49, ALogP 5.5, HBA 4, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2C(C)=O)cc1OC1CCCC1
InChIKey: ILOZNNVJAMUNQR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory potency against pig aortic PDE V.
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 353.42, ALogP 4.47, HBA 4, HBD 1, PSA 64.63, QED 0.78
Compound (SMILES): C[N+](C)(C)C[C@@H]1CS[C@@](c2ccccc2)(C2CCCCC2)O1.[I-]
InChIKey: LAWODBWCXWPBOU-VOMIJIAVSA-M
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity to human cloned muscarinic receptor M2 expressed in CHO cells
Measurement: Ki = 7.586 nM (pChEMBL 8.119999885559082)
Descriptors: MW 320.52, ALogP 4.26, HBA 2, HBD 0, PSA 9.23, QED 0.77
Compound (SMILES): C[C@@]12C(=O)OC(=O)[C@]1(C)[C@H]1CC[C@@H]2O1
InChIKey: DHZBEENLJMYSHQ-XCVPVQRUSA-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 = 1122 nM (pChEMBL 5.949999809265137)
Descriptors: MW 196.2, ALogP 0.64, HBA 4, HBD 0, PSA 52.6, QED 0.42
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: IUHUKZRXWQPIFE-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 506.69, ALogP 6.31, HBA 4, HBD 1, PSA 48.47, QED 0.3
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2NC(=O)Nc2ccc3c(c2)OCO3)c1Br
InChIKey: PTJMLGSZIHLGQN-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 501.34, ALogP 3.98, HBA 8, HBD 3, PSA 131.79, QED 0.48
Compound (SMILES): COC(=O)c1ccccc1NC(=O)c1ccc(OC)c(OC2CCCC2)c1
InChIKey: OGCVAXXJFRWVKM-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory potency against pig aortic PDE V.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 369.42, ALogP 4.06, HBA 5, HBD 1, PSA 73.86, QED 0.78
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2[N+](=O)[O-])cc1OC1CCCC1
InChIKey: IAXYKIKFJWCHNY-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory potency against pig aortic PDE V.
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 356.38, ALogP 4.18, HBA 5, HBD 1, PSA 90.7, QED 0.62
Compound (SMILES): Cn1c(CNCc2ccccc2)cc2ccccc21
InChIKey: OAQQDVNMYJHDCM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 33884.42 nM (pChEMBL 4.46999979019165)
Descriptors: MW 250.35, ALogP 3.47, HBA 2, HBD 1, PSA 16.96, QED 0.75
Compound (SMILES): CCOC(C)=O.Cc1noc(NS(=O)(=O)c2ccsc2C(=O)c2ccc3c(c2)OCO3)c1Br
InChIKey: DPDILBFNKKYGLK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 15400 nM (pChEMBL 4.809999942779541)
Descriptors: MW 471.31, ALogP 3.57, HBA 8, HBD 1, PSA 107.73, QED 0.57
Compound (SMILES): c1ccc(CNCc2cc3ccccc3[nH]2)cc1
InChIKey: CCDCVAKHGAIARI-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 87096.36 nM (pChEMBL 4.059999942779541)
Descriptors: MW 236.32, ALogP 3.46, HBA 1, HBD 2, PSA 27.82, QED 0.71
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2NC(=O)Oc2ccc3c(c2)OCO3)c1Br
InChIKey: IXEOGBXRZGGWAW-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibitory activity against human Endothelin B receptor using radioligand binding assay.
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 502.32, ALogP 3.95, HBA 9, HBD 2, PSA 128.99, QED 0.54
Compound (SMILES): CCN1C(=O)N(CC)C1=O
InChIKey: BYVVCQVQZLFQOJ-UHFFFAOYSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Compound was evaluated for its inhibitory activity against human cathepsin G
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 142.16, ALogP 0.88, HBA 2, HBD 0, PSA 40.62, QED 0.57
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCC(N3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: KQCIBGUILOITBS-YTTGMZPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 546.76, ALogP 7.23, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCN(C3CCCCC3)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: BIMJVPXBEXJSPH-YTTGMZPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 546.76, ALogP 7.23, HBA 4, HBD 1, PSA 48.47, QED 0.25
Compound (SMILES): CC(C)N(C=O)C1CCCCC1
InChIKey: ZDNXEEKXUQSHTM-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 169.27, ALogP 2.19, HBA 1, HBD 0, PSA 20.31, QED 0.59
Compound (SMILES): COc1cc([C@H]2CC[C@H](c3cc(OC)c(OC)c(OC)c3)O2)cc(OC)c1OC
InChIKey: YCCPYTPBHUIHGW-HZPDHXFCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 404.46, ALogP 4.33, HBA 7, HBD 0, PSA 64.61, QED 0.65
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C/C=C/c1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: INMQYOIMKNCOOR-KXUOSNPDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 698.91, ALogP 5.34, HBA 6, HBD 5, PSA 159.85, QED 0.12
Compound (SMILES): C#CCNCc1cc2cc(O)ccc2n1C
InChIKey: RPMHQMCNBGJITH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 214.27, ALogP 1.61, HBA 3, HBD 2, PSA 37.19, QED 0.6
Compound (SMILES): CC(C)[C@H](NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SDCLQZSZNIDDCP-YTTGMZPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 520.72, ALogP 6.55, HBA 4, HBD 1, PSA 48.47, QED 0.29
Compound (SMILES): CC(=O)c1c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)ccc2c1OCO2
InChIKey: LDBREVXSXRQLLE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 483.91, ALogP 3.68, HBA 9, HBD 2, PSA 136.83, QED 0.51
Compound (SMILES): O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O
InChIKey: VGEREEWJJVICBM-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 274.27, ALogP 2.32, HBA 5, HBD 4, PSA 97.99, QED 0.64
Compound (SMILES): CCCNC=O
InChIKey: SUUDTPGCUKBECW-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 87.12, ALogP 0.14, HBA 1, HBD 1, PSA 29.1, QED 0.38
Compound (SMILES): COc1cc(C#N)c(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(OC)c1
InChIKey: GRYXLLNIHXLZBP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 482.93, ALogP 3.64, HBA 9, HBD 2, PSA 143.55, QED 0.52
Compound (SMILES): O=C(Cn1ccnc1[N+](=O)[O-])NCCO
InChIKey: WCDWBPCFGJXFJZ-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 214.18, ALogP -1.1, HBA 6, HBD 2, PSA 110.29, QED 0.48
Compound (SMILES): Cc1cc2c(cc1CC(=O)c1sccc1S(=O)(=O)Nc1noc(C)c1Cl)OCO2
InChIKey: FUWNXAGLKRZJPK-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 454.91, ALogP 3.96, HBA 8, HBD 1, PSA 107.73, QED 0.56
Compound (SMILES): CC(C)NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12
InChIKey: GIYPKHZBUPLPHG-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
Descriptors: MW 430.6, ALogP 4.57, HBA 4, HBD 1, PSA 48.47, QED 0.62
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cccc(O)c2)c1Br
InChIKey: KSQKEFQVXCELPS-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 67500 nM (pChEMBL 4.170000076293945)
Descriptors: MW 458.32, ALogP 3.57, HBA 7, HBD 3, PSA 121.53, QED 0.54
Compound (SMILES): Cc1ccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)cc1
InChIKey: NTMHYERDLBOXCG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 9120 nM (pChEMBL 5.039999961853027)
Descriptors: MW 456.34, ALogP 4.17, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1cccc(NC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Br)c1
InChIKey: JWLWWTTYSPSXMJ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 67400 nM (pChEMBL 4.170000076293945)
Descriptors: MW 456.34, ALogP 4.17, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): CC[C@H](NC(=O)c1c(CN2CCNCC2)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: UZIUERPVGXNKKW-SANMLTNESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 22.2 nM (pChEMBL 7.650000095367432)
Descriptors: MW 464.61, ALogP 5.19, HBA 4, HBD 2, PSA 57.26, QED 0.4
Compound (SMILES): C[C@H](C[C@@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-BEFAXECRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition of human ACE using MCA-RPPGFSAFK-Dnp-OH as substrate by fluorescence based analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): O=CNCC1CCCCC1
InChIKey: IOPSSIBZIWXMMU-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 141.21, ALogP 1.31, HBA 1, HBD 1, PSA 29.1, QED 0.59
Compound (SMILES): Cc1ccc(C)c(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1
InChIKey: UMEIPNHTSHCQOX-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 424.93, ALogP 4.54, HBA 6, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c(C)c1
InChIKey: CVKQSYMFVKELBA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 424.93, ALogP 4.54, HBA 6, HBD 1, PSA 89.27, QED 0.59
Compound (SMILES): Cc1ccccc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Br
InChIKey: XJFPFBBCTYGHMH-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 456.34, ALogP 4.17, HBA 6, HBD 2, PSA 101.3, QED 0.6
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)c(C)c1
InChIKey: SKSAMLPLLXHKDC-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 17400 nM (pChEMBL 4.760000228881836)
Descriptors: MW 404.51, ALogP 4.2, HBA 6, HBD 1, PSA 89.27, QED 0.62
Compound (SMILES): COc1cccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2Cl)c1
InChIKey: JLOVRXYLWREQNE-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 19100 nM (pChEMBL 4.71999979019165)
Descriptors: MW 426.9, ALogP 3.93, HBA 7, HBD 1, PSA 98.5, QED 0.57
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cncc2Cl)cc1OC
InChIKey: WFWCXZPAPUKWOC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human recombinant PDE4D after 1 hr by SPA in presence of radioactively labeled cAMP
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 327.17, ALogP 3.66, HBA 4, HBD 1, PSA 60.45, QED 0.93
Compound (SMILES): Cc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: JGJJUDPFPXBWNF-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 35500 nM (pChEMBL 4.449999809265137)
Descriptors: MW 455.9, ALogP 3.79, HBA 8, HBD 2, PSA 119.76, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: VMJXZFSOFQSBSI-NRFANRHFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 470.66, ALogP 5.52, HBA 4, HBD 2, PSA 71.25, QED 0.5
Compound (SMILES): Cc1ccc(CC(=O)c2sccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: BGVMHOXNOKQCIL-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 390.49, ALogP 3.89, HBA 6, HBD 1, PSA 89.27, QED 0.65
Compound (SMILES): CC(C)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)NC2CCCCC2)CC1
InChIKey: KULZXADAJUBWTD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 470.66, ALogP 5.49, HBA 4, HBD 1, PSA 48.47, QED 0.52
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CCO)OCO3)c1Cl
InChIKey: VESFHNMVCVQILM-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 16800 nM (pChEMBL 4.78000020980835)
Descriptors: MW 485.93, ALogP 3.01, HBA 9, HBD 3, PSA 139.99, QED 0.46
Compound (SMILES): CC#CCN(C)Cc1cc2cc(O)ccc2n1C
InChIKey: VJSXYTMXFSBYDX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 242.32, ALogP 2.34, HBA 3, HBD 1, PSA 28.4, QED 0.84
Compound (SMILES): CC(C)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)CC1
InChIKey: AXFMOMFMMVHXGZ-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 498.72, ALogP 6.13, HBA 4, HBD 1, PSA 48.47, QED 0.43
Compound (SMILES): C=CCc1c(OCc2ccc3ccccc3n2)ccc2c1c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc1ccc(Cl)cc1
InChIKey: PFGWMUXRIIXOOD-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.
Measurement: IC50 > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 627.25, ALogP 9.74, HBA 5, HBD 1, PSA 64.35, QED 0.12
Compound (SMILES): CCCOC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIKey: NTZUGGMOGMTBFK-MZUZGICHSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against recombinant Protein phosphatase 1
Measurement: IC50 = 4820 nM (pChEMBL 5.320000171661377)
Descriptors: MW 228.24, ALogP 0.82, HBA 4, HBD 1, PSA 72.83, QED 0.72
Compound (SMILES): CC(C)C(=O)N1CCN(Cc2c(-c3ccccc3)nc3ccccc3c2C(=O)N[C@@H](C)C2CCCCC2)CC1
InChIKey: VVQLVPFUZGSGAS-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 526.73, ALogP 5.9, HBA 4, HBD 1, PSA 65.54, QED 0.42
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCOCC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: KGORHDRKRVOPJF-NRFANRHFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 457.62, ALogP 5.43, HBA 4, HBD 1, PSA 54.46, QED 0.54
Compound (SMILES): C#CCN(C)Cc1cc2cc(O)ccc2n1C
InChIKey: HFMZYVHURLNZFT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 228.29, ALogP 1.95, HBA 3, HBD 1, PSA 28.4, QED 0.81
Compound (SMILES): C#CCN(C)Cc1cc2cc(OC)ccc2n1C
InChIKey: VIQUFMLYRNORQX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 1.514 nM (pChEMBL 8.819999694824219)
Descriptors: MW 242.32, ALogP 2.25, HBA 3, HBD 0, PSA 17.4, QED 0.77
Compound (SMILES): C#CCNCc1cc2cc(OC)ccc2n1C
InChIKey: PHOSPXFMBUITGW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibitory activity against Monoamine oxidase A
Measurement: Ki = 0.8128 nM (pChEMBL 9.09000015258789)
Descriptors: MW 228.29, ALogP 1.91, HBA 3, HBD 1, PSA 26.19, QED 0.64
Compound (SMILES): Clc1cnccc1N1CCNCC1
InChIKey: WZZPTVIAALKWBS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): Nc1cc[n+](Cc2ccc(OC(CCc3ccccc3)c3ccccc3)cc2)cc1
InChIKey: LILGRJLPBXAQRR-UHFFFAOYSA-O
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory activity against trypsin
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 395.53, ALogP 5.36, HBA 2, HBD 1, PSA 39.13, QED 0.41
Compound (SMILES): c1ccc(C(Oc2ccc(CNc3ccncc3)cc2)c2ccccc2)cc1
InChIKey: NGTLTHLKZHQFMU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory activity against trypsin
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 366.46, ALogP 5.86, HBA 3, HBD 1, PSA 34.15, QED 0.44
Compound (SMILES): COc1ccc(C(=O)Nc2c(Cl)cccc2Cl)cc1OC1CCCC1
InChIKey: IEIYCAUGLWVZTR-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 380.27, ALogP 5.58, HBA 3, HBD 1, PSA 47.56, QED 0.74
Compound (SMILES): Cc1nc2c(OCc3ccccc3)cccn2c1CC#N
InChIKey: PYKJFEPAUKAXNN-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4 using 7-benzyloxyquinoline substrate
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 277.33, ALogP 3.29, HBA 4, HBD 0, PSA 50.32, QED 0.73
Compound (SMILES): CC[C@H](NC(=O)c1c(CN(C)C)c(-c2ccccc2)nc2ccccc12)c1ccccc1
InChIKey: SRCSBMBYPRHSJZ-DEOSSOPVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 172 nM (pChEMBL 6.760000228881836)
Descriptors: MW 423.56, ALogP 5.84, HBA 3, HBD 1, PSA 45.23, QED 0.41
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(N)=O)c1Br
InChIKey: FSUWQETZHKACGA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 366.22, ALogP 1.71, HBA 6, HBD 2, PSA 115.29, QED 0.85
Compound (SMILES): C[C@H](NC(=O)c1c(CN2CCC(N3CCOCC3)CC2)c(-c2ccccc2)nc2ccccc12)C1CCCCC1
InChIKey: NJYXPRQYHXQQOR-VWLOTQADSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 540.75, ALogP 5.9, HBA 5, HBD 1, PSA 57.7, QED 0.4
Compound (SMILES): Clc1ccc(N2CCNCC2)nc1
InChIKey: ZTLOZFLZBKZABP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 197.67, ALogP 1.14, HBA 3, HBD 1, PSA 28.16, QED 0.73
Compound (SMILES): NC(=O)c1cccnc1N1CCNCC1
InChIKey: RYNARQDUUQTTFJ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 62000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 206.25, ALogP -0.41, HBA 4, HBD 2, PSA 71.25, QED 0.69
Compound (SMILES): CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)CO)CC3)c(F)c2)C(=O)O1
InChIKey: SIMWTRCFFSTNMG-AWEZNQCLSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 assessed as dextromethorphan O-demethylation after 20 mins by LC/MS/MS analysis
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.4, ALogP -0.07, HBA 6, HBD 2, PSA 102.42, QED 0.72
Compound (SMILES): CC(C)C1=Cc2ccccc2C(=O)C1=O
InChIKey: KGCDZSGUSQQVKL-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against human Cdc25B phosphatase
Measurement: IC50 = 24100 nM (pChEMBL 4.619999885559082)
Descriptors: MW 200.24, ALogP 2.49, HBA 2, HBD 0, PSA 34.14, QED 0.65
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccc(C(C)(C)C)cc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
InChIKey: JBEBAOJLXPMRIO-HXPZKNJNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease
Measurement: IC50 = 0.17 nM (pChEMBL 9.770000457763672)
Descriptors: MW 600.8, ALogP 5.8, HBA 5, HBD 4, PSA 107.89, QED 0.24
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MURCDOXDAHPNRQ-OWIQAHIBSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Concentration required to inhibit 50% activity of plasma renin was determined at pH 7.4; Inactive
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 672.87, ALogP 4.48, HBA 6, HBD 5, PSA 159.85, QED 0.14
Compound (SMILES): CCCCc1nc2ccc([C@]3(C)C[C@H]4CCCN4O3)cc2c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: AAZOKMBAJGOCHB-HPMVVLTCSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Antagonist activity at angiotensin AT1 receptor
Measurement: Kd = 0.01259 nM (pChEMBL 10.899999618530273)
Descriptors: MW 561.69, ALogP 5.65, HBA 8, HBD 1, PSA 101.82, QED 0.26
Compound (SMILES): CCOC(C)=O.Cc1noc(NS(=O)(=O)c2ccsc2C(O)Cc2ccc3c(c2)OCO3)c1Cl
InChIKey: XTCRNMALIXUWLY-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 442.9, ALogP 3.5, HBA 8, HBD 2, PSA 110.89, QED 0.6
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1Br
InChIKey: YBFXNLMUNIECJZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 485.34, ALogP 3.76, HBA 8, HBD 1, PSA 107.73, QED 0.53
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Cc2ccc3c(c2)OCO3)c1C
InChIKey: VQFMOPYTWFMRLA-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 27200 nM (pChEMBL 4.570000171661377)
Descriptors: MW 420.47, ALogP 3.31, HBA 8, HBD 1, PSA 107.73, QED 0.61
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1
InChIKey: GGFQQRXTLIJXNY-WAYWQWQTSA-N
Target: Tubulin (PROTEIN COMPLEX), Bos taurus
UniProt: Q862F3
Assay: In vitro inhibition of bovine electrophoretically homogeneous tubulin polymerization.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 300.35, ALogP 3.89, HBA 4, HBD 0, PSA 36.92, QED 0.76
Compound (SMILES): CC(=O)OCCOc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: YMQODRGSNYOWMG-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 543.96, ALogP 3.42, HBA 11, HBD 2, PSA 155.29, QED 0.3
Compound (SMILES): CC1Cc2c(OCc3ccc(-c4ccccc4)cn3)ccc3c2c(c(CC(C)(C)C(=O)O)n3Cc2ccc(Cl)cc2)S1
InChIKey: UWFKZJIWHDTXTG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Compound was tested for its inhibitory activity against 5-lipoxygenase in rat.
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 597.18, ALogP 8.67, HBA 5, HBD 1, PSA 64.35, QED 0.18
Compound (SMILES): O=C(O)CCn1cc(Cc2cccnc2)c2cc(NS(=O)(=O)c3ccc(F)cc3)ccc21
InChIKey: RERZIXLSTDSGDC-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against human platelet microsomal TXA2 synthase
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 453.5, ALogP 4.04, HBA 5, HBD 2, PSA 101.29, QED 0.42
Compound (SMILES): CC(=O)OCCc1cc2c(cc1NC(=O)c1sccc1S(=O)(=O)Nc1onc(C)c1Cl)OCO2
InChIKey: AOMQIATVHQSAEZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 527.96, ALogP 3.59, HBA 10, HBD 2, PSA 146.06, QED 0.42
Compound (SMILES): COC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIKey: RTYHOZSKZMLUKB-IBJXHFRJSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against recombinant Protein phosphatase 1
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 200.19, ALogP 0.04, HBA 4, HBD 1, PSA 72.83, QED 0.64
Compound (SMILES): CCC(CC)NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12
InChIKey: PLCGOOJEDMEMOS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 458.65, ALogP 5.35, HBA 4, HBD 1, PSA 48.47, QED 0.49
Compound (SMILES): CC(C)C(C)NC(=O)c1c(CN2CCN(C(C)C)CC2)c(-c2ccccc2)nc2ccccc12
InChIKey: LQFYHISCELYWDN-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125 I]-NKA binding to tachykinin receptor 2 in CHO membranes
Measurement: Ki = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 458.65, ALogP 5.2, HBA 4, HBD 1, PSA 48.47, QED 0.53
Compound (SMILES): O=c1oc(-c2ccc(C(F)(F)F)cc2)nn1Cc1cc(Cl)ccc1O
InChIKey: QKOWACXSXTXRKA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 370.71, ALogP 3.93, HBA 5, HBD 1, PSA 68.26, QED 0.76
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2OCCO)OCO3)c1Cl
InChIKey: XLWUWLXWMRPIPP-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 14400 nM (pChEMBL 4.840000152587891)
Descriptors: MW 501.93, ALogP 2.85, HBA 10, HBD 3, PSA 149.22, QED 0.42
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccsc2C(=O)Nc2cc3c(cc2CCCO)OCO3)c1Cl
InChIKey: MMTIZYVOCQLCBI-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: In vitro inhibition of endothelin binding to human Endothelin B receptor using [125I]-labeled ET-1 competition assay
Measurement: IC50 = 9080 nM (pChEMBL 5.039999961853027)
Descriptors: MW 499.95, ALogP 3.4, HBA 9, HBD 3, PSA 139.99, QED 0.43
Compound (SMILES): CCOC(=O)C1C(C(=O)O)[C@@H]2CC[C@H]1O2
InChIKey: LVRCGKQYGUKJKS-JAFIHTMFSA-N
Target: Protein phosphatase 1B (SINGLE PROTEIN), Homo sapiens
UniProt: O75688
Assay: Inhibitory activity against recombinant Protein phosphatase 1
Measurement: IC50 = 2960 nM (pChEMBL 5.53000020980835)
Descriptors: MW 214.22, ALogP 0.43, HBA 4, HBD 1, PSA 72.83, QED 0.69
Compound (SMILES): c1ccc(COc2ccc(CCNc3ccncc3)cc2)cc1
InChIKey: WPBRSJXCRWSAHJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H](E)-N1-(2-methoxybenzyl)cinnamamidine from human NR2B expressed in Ltk- cells
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 304.39, ALogP 4.32, HBA 3, HBD 1, PSA 34.15, QED 0.71
Compound (SMILES): O=C(O)CCCCCc1cccc2cncn12
InChIKey: LIFOFTJHFFTNRV-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibitory activity against thromboxane A2 synthetase with lysed human platelets as the enzyme source.
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 232.28, ALogP 2.52, HBA 3, HBD 1, PSA 54.6, QED 0.78
Compound (SMILES): COc1cc2c(cc1-c1ccc(F)cc1)C[C@@H](C(=O)O)N(C(=O)C(N)Cc1c(C)cc(O)cc1C)C2
InChIKey: ORDGQWQMSKILHR-BBMPLOMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 7220 nM (pChEMBL 5.139999866485596)
Descriptors: MW 492.55, ALogP 3.73, HBA 5, HBD 3, PSA 113.09, QED 0.48
Compound (SMILES): O=C(O)CCNC(=O)C(Cc1ccccc1)CC(Cc1ccccc1)C(=O)O
InChIKey: JUUGRNXBMBREMY-UHFFFAOYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: Inhibition of enkephalinase activity in synaptic membranes prepared from rat striatum
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 383.44, ALogP 2.77, HBA 3, HBD 3, PSA 103.7, QED 0.55
Compound (SMILES): CCN(CC)CCOc1ccc2c(c1)C(=O)c1cc(OCCN(CC)CC)ccc1-2
InChIKey: MPMFCABZENCRHV-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 410.56, ALogP 4.34, HBA 5, HBD 0, PSA 42.01, QED 0.44
Compound (SMILES): O=C(O)CCNC(=O)[C@@H](CCC(=O)O)Cc1ccc(-c2ccccc2)cc1
InChIKey: ARICPHPZNTVQNB-SFHVURJKSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested in vitro for inhibition of Neutral endopeptidase by using Leu enkephalin as substrate
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 369.42, ALogP 2.97, HBA 3, HBD 3, PSA 103.7, QED 0.6
Compound (SMILES): CCC[C@H]1CCCC[C@@H]1NC1=NCCO1
InChIKey: WDSZUSABLKNHCZ-QWRGUYRKSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Alpha-2A adrenergic receptor agonism measured as ability to inhibit forskolin-stimulated synthesis of cAMP
Measurement: EC50 = 1.622 nM (pChEMBL 8.789999961853027)
Descriptors: MW 210.32, ALogP 2.32, HBA 3, HBD 1, PSA 33.62, QED 0.78
Compound (SMILES): C[C@H](C[C@H](Cc1ccc(-c2ccccc2)cc1)NC(=O)CCC(=O)O)C(=O)O
InChIKey: DOBNVUFHFMVMDB-DNVCBOLYSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: The compound was tested for inhibition of Neutral endopeptidase by using GAAP as substrate
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 383.44, ALogP 3.36, HBA 3, HBD 3, PSA 103.7, QED 0.58
Compound (SMILES): COc1ccc(C(=O)Nc2ccccc2F)cc1OC1CCCC1
InChIKey: MFKSFFAEMNOLIL-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of full length human PDE4D2 expressed in Escherichia coli BL21 by liquid scintillation counting
Measurement: IC50 = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 329.37, ALogP 4.41, HBA 3, HBD 1, PSA 47.56, QED 0.88
Compound (SMILES): C1CNC2(C1)C1CC3CC(C1)CC2C3
InChIKey: BCUHESAGKKNPKY-UHFFFAOYSA-N
Target: Matrix protein 2 (SINGLE PROTEIN), Influenza A virus (A/Udorn/307/1972(H3N2))
UniProt: P0DOF8
Assay: Binding affinity to synthetic Influenza A virus (A/Udorn/307/72) M2 transmembrane domain S31N mutant (22 to 46 residues) in DPC micelles measured at pH 8 by ITC method
Measurement: Kd = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 191.32, ALogP 2.56, HBA 1, HBD 1, PSA 12.03, QED 0.62
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CC(Cc1ccc(OCC(=O)O)cc1)C(=O)NC1c2ccccc2C[C@H]1O
InChIKey: YDOBPQZYAZNHNJ-SKPFYLPNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to HIV-1 protease
Measurement: Ki = 0.3388 nM (pChEMBL 9.470000267028809)
Descriptors: MW 618.73, ALogP 3.97, HBA 7, HBD 5, PSA 154.42, QED 0.19
Compound (SMILES): O=CN(C1CCCC1)C1CC1
InChIKey: PZZNRAXQKZJBKK-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 153.22, ALogP 1.55, HBA 1, HBD 0, PSA 20.31, QED 0.56
Compound (SMILES): CCCCCCCN(C=O)C1CC1
InChIKey: IQBBRCDJAAZDDG-UHFFFAOYSA-N
Target: Alcohol dehydrogenase 1C (SINGLE PROTEIN), Homo sapiens
UniProt: P00326
Assay: Inhibition of human alcohol dehydrogenase gamma2 activity
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 183.29, ALogP 2.58, HBA 1, HBD 0, PSA 20.31, QED 0.42
Compound (SMILES): CCCCCCC(C)NC=O
InChIKey: YWFHDUFNGSJLTL-UHFFFAOYSA-N
Target: All-trans-retinol dehydrogenase [NAD(+)] ADH1B (SINGLE PROTEIN), Homo sapiens
UniProt: P00325
Assay: Inhibition of human alcohol dehydrogenase beta 1 activity
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 157.26, ALogP 2.09, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): Clc1cccnc1N1CCN(Cc2ccccc2)CC1
InChIKey: DXBCZLBBXQSAMW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 287.79, ALogP 3.06, HBA 3, HBD 0, PSA 19.37, QED 0.86
Compound (SMILES): CN1CCN(c2ncccc2Cl)CC1
InChIKey: FNMDXKBBBVNQQT-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding activity against alpha-1 adrenergic receptor from calf cerebral cortex, using [3H]-prazosin as the radioligand
Measurement: Ki = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 211.7, ALogP 1.49, HBA 3, HBD 0, PSA 19.37, QED 0.7