lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CNC(=O)Oc1ccc2c(c1)[C@]1(C)CCN(C)[C@@H]1N2C.Cl
InChIKey: REPUEGIPTSPLQL-PBCQUBLHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE at 100 uM by Ellman's method
Measurement: IC50 = 63300 nM (pChEMBL 4.199999809265137)
Descriptors: MW 275.35, ALogP 1.77, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccc(N)nc3)c2=O)c(OC)c1.Cl
InChIKey: BLUSMLCCNKJMBO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 44400 nM (pChEMBL 4.353000164031982)
Descriptors: MW 487.54, ALogP 0.94, HBA 9, HBD 3, PSA 154.64, QED 0.4
Compound (SMILES): Cc1ccn(NCS(=O)(=O)c2ccc(Cl)cc2)c(=O)c1CC(=O)NCc1ccnc(N)c1.Cl
InChIKey: YBDRJPWJSFHIAP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 44400 nM (pChEMBL 4.353000164031982)
Descriptors: MW 475.96, ALogP 1.62, HBA 8, HBD 3, PSA 136.18, QED 0.45
Compound (SMILES): CCc1ccc(S(=O)(=O)Nn2ccc(C)c(CC(=O)NCc3ccnc(N)c3)c2=O)cc1.Cl
InChIKey: AXOXYLXTLKSVRE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: IC50 > 44400 nM (pChEMBL 4.353000164031982)
Descriptors: MW 455.54, ALogP 1.49, HBA 7, HBD 3, PSA 136.18, QED 0.47
Compound (SMILES): Cl.NCCc1cc(O)c(O)c(O)c1
InChIKey: WSZSSLCEWCKAKU-UHFFFAOYSA-N
Target: Autoinducer 2-binding periplasmic protein LuxP (SINGLE PROTEIN), Vibrio harveyi
UniProt: P54300
Assay: Antagonist activity at LuxP receptor in Vibrio harveyi MM32 assessed as inhibition of autoinducer-2-mediated quorum sensing after 3 to 4 hrs
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 169.18, ALogP 0.3, HBA 4, HBD 4, PSA 86.71, QED 0.48
Compound (SMILES): CN(C)C1(COc2cncc(Br)c2)CC1.Cl
InChIKey: UESNBIJLBUTKSH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 273 nM (pChEMBL 6.559999942779541)
Descriptors: MW 271.16, ALogP 2.32, HBA 3, HBD 0, PSA 25.36, QED 0.84
Compound (SMILES): CN(C)C1(COc2cnc(Cl)c(Br)c2)CC1.Cl
InChIKey: WMGLYUJWWZMAJO-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 305.6, ALogP 2.97, HBA 3, HBD 0, PSA 25.36, QED 0.8
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc(Cl)c2)C1)N[N+](=O)[O-]
InChIKey: FVLBPZVBIVOBHQ-YYLIZZNMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 439.9, ALogP 0.99, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): CN(C)C1(COc2ccc(Cl)nc2)CC1.Cl
InChIKey: CLZUIWVGXQTKCB-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 304 nM (pChEMBL 6.519999980926514)
Descriptors: MW 226.71, ALogP 2.21, HBA 3, HBD 0, PSA 25.36, QED 0.74
Compound (SMILES): CN(C)C1(COc2ccc(Br)nc2)CC1.Cl
InChIKey: CYGHMXIVMOIEOR-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 394 nM (pChEMBL 6.409999847412109)
Descriptors: MW 271.16, ALogP 2.32, HBA 3, HBD 0, PSA 25.36, QED 0.79
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C.Cl
InChIKey: BMMRHWOSSJELQZ-LMOVPXPDSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): Cl.Cn1cc(C(=O)O)nc1Cc1cc(Cl)ccc1OCc1ccccc1
InChIKey: AZHICMOGLPWZKX-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from EP1 receptor
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 356.81, ALogP 3.94, HBA 4, HBD 1, PSA 64.35, QED 0.73
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cc(Cl)cc(Cl)c2)C1)N[N+](=O)[O-]
InChIKey: XRRJQAKIOSSDBJ-YYLIZZNMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 87300 nM (pChEMBL 4.059999942779541)
Descriptors: MW 474.35, ALogP 1.64, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)NC2CCCCC2)C1)N[N+](=O)[O-]
InChIKey: KSFHMMYBBZPHBH-YYLIZZNMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 7370 nM (pChEMBL 5.130000114440918)
Descriptors: MW 411.51, ALogP 0.15, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): CNC1(/C=C\COc2cccnc2)CC1.Cl
InChIKey: ANCBPMUMDMXLNT-FBZPGIPVSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 204.27, ALogP 1.77, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): CNC1(COc2ccc(Cl)nc2)CC1.Cl
InChIKey: IQSPHBDGPHJLEV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 212.68, ALogP 1.87, HBA 3, HBD 1, PSA 34.15, QED 0.77
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccccc2F)C1)N[N+](=O)[O-]
InChIKey: GSQNVNNKGMXPOS-NXCSSKFKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 423.45, ALogP 0.48, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(F)cc2)C1)N[N+](=O)[O-]
InChIKey: OFXZQGHFGVIWGR-YYLIZZNMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 423.45, ALogP 0.48, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.Cl
InChIKey: VNRMGWLEPYHHBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Binding affinity at PPAR alpha receptor
Measurement: IC50 = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)[C@@H]2C[C@H](NC(=O)CCCCCNC(=N)N[N+](=O)[O-])CN2)cc1Cl.Cl
InChIKey: WSCPSSAWGPOSOD-DMLYUBSXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 453.93, ALogP 1.3, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): COc1cccc(-c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](CO)NC3CCCC3)c2=O)c1Cl.Cl
InChIKey: LLGBGCWJSYKVSY-GMUIIQOCSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity to human GnRHR
Measurement: Ki = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 584.01, ALogP 4.75, HBA 7, HBD 2, PSA 85.49, QED 0.36
Compound (SMILES): CNC1(/C=C/COc2cccnc2)CC1.Cl
InChIKey: ANCBPMUMDMXLNT-WGCWOXMQSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 204.27, ALogP 1.77, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(Cl)cc2)C1)N[N+](=O)[O-]
InChIKey: NRBUDSRLIXBLKI-YYLIZZNMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 439.9, ALogP 0.99, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): Cc1ccc2c(c1)CNC(N)=N2.I
InChIKey: RLMYAPBOALKEPU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 882 nM (pChEMBL 6.050000190734863)
Descriptors: MW 161.21, ALogP 1.04, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): Br.NC1=Nc2ccc(Cl)cc2CN1
InChIKey: SBMSWJGGGUEPRS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 807 nM (pChEMBL 6.090000152587891)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): CC(C)NCC(O)c1ccc(O)c(O)c1.Cl
InChIKey: IROWCYIEJAOFOW-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 211.26, ALogP 1.13, HBA 4, HBD 4, PSA 72.72, QED 0.56
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(F)c(F)c2)C1)N[N+](=O)[O-]
InChIKey: HJCJCMDKXQEZDS-NXCSSKFKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 2680 nM (pChEMBL 5.570000171661377)
Descriptors: MW 441.44, ALogP 0.62, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1
InChIKey: YSVSLNAKXAFLEZ-PNHSAAKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 2150 nM (pChEMBL 5.670000076293945)
Descriptors: MW 561.73, ALogP 4.11, HBA 5, HBD 1, PSA 86.79, QED 0.32
Compound (SMILES): Cl.O=[N+]([O-])c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1
InChIKey: MAYLHTJCTNGBQT-PNHSAAKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 1720 nM (pChEMBL 5.760000228881836)
Descriptors: MW 651.72, ALogP 3.93, HBA 9, HBD 1, PSA 173.07, QED 0.18
Compound (SMILES): Cl.NC(=O)c1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1
InChIKey: ANUNJDVETWKWLA-PNHSAAKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 647.78, ALogP 2.31, HBA 7, HBD 3, PSA 172.97, QED 0.21
Compound (SMILES): Cc1ccccc1S(=O)(=O)N(Cc1ccccc1)[C@H]1CNC[C@@H]1N(Cc1ccccc1)S(=O)(=O)c1ccccc1C.Cl
InChIKey: RBSUOJWQMBXUFY-PNHSAAKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 589.78, ALogP 4.73, HBA 5, HBD 1, PSA 86.79, QED 0.29
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)N(Cc1ccc(C(F)(F)F)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1
InChIKey: CLNCUDMCJTZDIK-PNHSAAKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 697.72, ALogP 6.15, HBA 5, HBD 1, PSA 86.79, QED 0.2
Compound (SMILES): Br.CCCN(CCc1ccc(Cl)cc1)CC(O)c1ccncc1
InChIKey: XUABSPXCFRNGHJ-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to human His-tagged CYP51 expressed in Escherichia coli
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 318.85, ALogP 3.72, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): Br.CCCN(CCc1ccc(Cl)c(Cl)c1)CC(O)c1cccnc1
InChIKey: ANXHFAIJCYGDMI-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to human His-tagged CYP51 expressed in Escherichia coli
Measurement: Kd = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 353.29, ALogP 4.38, HBA 3, HBD 1, PSA 36.36, QED 0.77
Compound (SMILES): Br.CCCN(CCc1ccc(OC)c(OC)c1)CC(O)c1cccnc1
InChIKey: ISGXXWUZBVHMKO-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to human His-tagged CYP51 expressed in Escherichia coli
Measurement: Kd = 29200 nM (pChEMBL 4.539999961853027)
Descriptors: MW 344.46, ALogP 3.09, HBA 5, HBD 1, PSA 54.82, QED 0.72
Compound (SMILES): Br.CCCN(CCc1ccc(F)c(F)c1)CC(O)c1cccnc1
InChIKey: OSKXTZPMORPEEH-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to human His-tagged CYP51 expressed in Escherichia coli
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 320.38, ALogP 3.35, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): Cl.NC(=O)c1ccc(S(=O)(=O)N(Cc2ccc(C(F)(F)F)cc2)[C@H]2CNC[C@@H]2N(Cc2ccc(C(F)(F)F)cc2)S(=O)(=O)c2ccc(C(N)=O)cc2)cc1
InChIKey: NACOFFFEIJSQIX-PNHSAAKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 783.77, ALogP 4.34, HBA 7, HBD 3, PSA 172.97, QED 0.18
Compound (SMILES): Cl.Fc1ncc(C2CC3CCC2N3)cc1-c1ccccc1
InChIKey: GOSKOUSCEZVFNQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 268.33, ALogP 3.5, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Br.CCCN(CCc1ccccc1Cl)CC(O)c1ccncc1
InChIKey: IZGUKUSNEYUKSL-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to human His-tagged CYP51 expressed in Escherichia coli
Measurement: Kd = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 318.85, ALogP 3.72, HBA 3, HBD 1, PSA 36.36, QED 0.81
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cccc([N+](=O)[O-])c2)C1)N[N+](=O)[O-]
InChIKey: STGWTGSKRTWOCS-SLHAJLBXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 450.46, ALogP 0.25, HBA 8, HBD 6, PSA 204.42, QED 0.09
Compound (SMILES): Cl.Fc1ncc(C2CC3CCC2N3)cc1-c1ccc(Cl)cc1
InChIKey: BZRTXEVXQRJVGU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.044 nM (pChEMBL 10.359999656677246)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)C1)N[N+](=O)[O-]
InChIKey: KOOATGXXZWIDMB-SLHAJLBXSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 450.46, ALogP 0.25, HBA 8, HBD 6, PSA 204.42, QED 0.09
Compound (SMILES): Cl.Fc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: RKMNKDJLTNMMSF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.087 nM (pChEMBL 10.0600004196167)
Descriptors: MW 286.32, ALogP 3.63, HBA 2, HBD 1, PSA 24.92, QED 0.85
Compound (SMILES): Cl.Nc1cccc(-c2cc(C3CC4CCC3N4)cnc2F)c1
InChIKey: ZVYABYRKJNXNPV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 283.35, ALogP 3.08, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): Cl.Nc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H]2CNC[C@@H]2N(Cc2ccccc2)S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: TZJQQIJMBLQILW-PNHSAAKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 591.76, ALogP 3.27, HBA 7, HBD 3, PSA 138.83, QED 0.24
Compound (SMILES): Cl.Nc1cccc(-c2cncc(C3CC4CCC3N4)c2)c1
InChIKey: HOXSTKACRDITJF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 1.16 nM (pChEMBL 8.9399995803833)
Descriptors: MW 265.36, ALogP 2.94, HBA 3, HBD 2, PSA 50.94, QED 0.82
Compound (SMILES): Cl.Nc1ccc(-c2cc(C3CC4CCC3N4)cnc2F)cc1
InChIKey: KEFXDNISPKIBNH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.095 nM (pChEMBL 10.020000457763672)
Descriptors: MW 283.35, ALogP 3.08, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): COCc1cc(O)c(O)c(O)c1-c1c(COC)cc(O)c(O)c1O.Cl
InChIKey: PSGJFAIFQWIRNM-UHFFFAOYSA-N
Target: Myosin light chain kinase, smooth muscle (SINGLE PROTEIN), Homo sapiens
UniProt: Q15746
Assay: Inhibition of myosin light chain kinase
Measurement: IC50 = 17800 nM (pChEMBL 4.75)
Descriptors: MW 338.31, ALogP 1.88, HBA 8, HBD 6, PSA 139.84, QED 0.45
Compound (SMILES): Br.CCCN(CCc1ccc2ccccc2c1)CC(O)c1cccnc1
InChIKey: GGBRNFKFNWWUOK-UHFFFAOYSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16850
Assay: Binding affinity to human His-tagged CYP51 expressed in Escherichia coli
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 334.46, ALogP 4.22, HBA 3, HBD 1, PSA 36.36, QED 0.67
Compound (SMILES): Cl.Fc1ncc(C2CC3CCC2N3)cc1-c1cccc(Cl)c1
InChIKey: ZTIOPWUKJWBSIQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from alpha-4-beta-2 nAChR in rat cerebral cortex
Measurement: Ki = 0.073 nM (pChEMBL 10.140000343322754)
Descriptors: MW 302.78, ALogP 4.15, HBA 2, HBD 1, PSA 24.92, QED 0.84
Compound (SMILES): Cc1ccsc1C(=NOCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: VLELULRXBDLFPJ-XFULWGLBSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake at the Sodium- and chloride-dependent GABA transporter 1 (GAT-1) uptake site in rat brain synaptosomes
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 392.55, ALogP 3.99, HBA 6, HBD 1, PSA 62.13, QED 0.44
Compound (SMILES): CN(C)c1nc(N)nc(CN(CCCNCCCCCCCCCNCCCN(Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)Cc2nc(N)nc(N(C)C)n2)n1.Cl
InChIKey: ZITNGGAHLBQJCT-UHFFFAOYSA-N
Target: Adenosine transporter 1 (SINGLE PROTEIN), Trypanosoma brucei
UniProt: Q9Y0I0
Assay: Ability to inhibit adenosine uptake by the P2 transporter in Trypanosoma brucei
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 877.17, ALogP 0.41, HBA 24, HBD 6, PSA 302.26, QED 0.04
Compound (SMILES): COC(=O)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC1(C)C.Cl
InChIKey: QGTQSCVSKWDMIL-GAOGQPCQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay
Measurement: Ki = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 659.83, ALogP 1.2, HBA 10, HBD 6, PSA 188.95, QED 0.19
Compound (SMILES): Cc1ccc2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(N5CCCC5=O)nc4)c3Cl)c2n1.Cl.Cl
InChIKey: PWAAEAFKHAJRSN-OVWKBUNZSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 618.52, ALogP 5.74, HBA 6, HBD 1, PSA 104.73, QED 0.24
Compound (SMILES): CN(C(=O)Cc1ccc2sccc2c1)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: OZSFWLCMWUHTDF-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cl.NCCCCCCNC(=O)Cn1c(-c2ccc3ccccc3c2)nc2ccc(Br)cc2c1=O
InChIKey: KMGJKRCWQZVKBB-UHFFFAOYSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Binding affinity for human growth hormone GH secretagogue (hGHsr) receptor
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 507.43, ALogP 4.61, HBA 5, HBD 2, PSA 90.01, QED 0.32
Compound (SMILES): Cc1ccccc1/N=C(/N)Nc1cccc(O)c1.Cl
InChIKey: SCTNLGBIKQEYLS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro inhibitory activity against [3H]DTG binding to Sigma opioid receptor in guinea pig brain membrane homogenates
Measurement: IC50 = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 241.29, ALogP 2.76, HBA 2, HBD 3, PSA 70.64, QED 0.56
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)NCc2ccccc2)C1)N[N+](=O)[O-]
InChIKey: ACGNZKMCLAEAHW-MOGJOVFKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 43500 nM (pChEMBL 4.360000133514404)
Descriptors: MW 419.49, ALogP 0.02, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): CCCN(CCC)CCc1ccc(OC)c(OCCc2ccc(F)cc2)c1.Cl
InChIKey: YFZHLGBPBWVWCP-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 373.51, ALogP 5.12, HBA 3, HBD 0, PSA 21.7, QED 0.52
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)Nc3ccccc3)cc2)CC1.Cl.Cl
InChIKey: GLSBCKCEMUUASZ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 539.64, ALogP 4.38, HBA 7, HBD 4, PSA 142.34, QED 0.18
Compound (SMILES): COc1ccc(C2(C(=O)OCCCN3CCC(c4ccccc4)CC3)CCCC2)cc1.Cl
InChIKey: HHWYEUDAFGWILH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity at sigma-1 site by inhibition of [3H](+)-pentazocine (PENT) binding in guinea pig brain
Measurement: Ki = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 421.58, ALogP 5.32, HBA 4, HBD 0, PSA 38.77, QED 0.43
Compound (SMILES): COc1ccccc1C[C@@](O)(c1ccccc1)[C@@H]1CNCCO1.Cl
InChIKey: KQHYJWANORXMTF-GRTNUQQKSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity to NET
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 313.4, ALogP 2.11, HBA 4, HBD 2, PSA 50.72, QED 0.89
Compound (SMILES): Cc1ccc2cccc(OCc3c(C(=O)N(C)C)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3C(=O)N(C)C)c2n1.Cl
InChIKey: PEDSELZLNJQSIS-YHLMHSEJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: Inhibition of the specific binding of [3H]BK to Bradykinin receptor B2 in guinea pig ileum membrane preparations
Measurement: IC50 = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 686.81, ALogP 5.35, HBA 7, HBD 1, PSA 117.08, QED 0.19
Compound (SMILES): Cl.O=S(=O)(c1ccccc1)N(Cc1ccc(I)cc1)[C@H]1CNC[C@@H]1N(Cc1ccc(I)cc1)S(=O)(=O)c1ccccc1
InChIKey: RNSVRPHJFKSSFW-PNHSAAKESA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 recombinant protease expressed in Escherichia coli
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 813.52, ALogP 5.32, HBA 5, HBD 1, PSA 86.79, QED 0.22
Compound (SMILES): COc1ccc(-n2nnnc2C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: GTHSKHKTJREEGB-ANXDEKAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.05012 nM (pChEMBL 10.300000190734863)
Descriptors: MW 378.48, ALogP 2.56, HBA 7, HBD 2, PSA 76.89, QED 0.69
Compound (SMILES): COc1ccc(-n2nnnc2-c2ccccc2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: RQMGJBDERZERBV-WYBXAQPNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 440.55, ALogP 3.92, HBA 7, HBD 2, PSA 76.89, QED 0.45
Compound (SMILES): Cl.Cn1cc(NC(=O)c2cc(NC(=O)c3cc(NC(=O)c4cc5cc(N(CCCl)CCCl)ccc5[nH]4)cn3C)cn2C)cc1C(=O)NCCC(=N)N
InChIKey: LNDWCJIXHBHUPR-UHFFFAOYSA-N
Target: GTPase HRas (SINGLE PROTEIN), Homo sapiens
UniProt: P01112
Assay: Tested for 50% inhibition of generation of Human Ha-ras polymerase chain reaction(PCR) products
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 736.66, ALogP 4.28, HBA 9, HBD 7, PSA 200.09, QED 0.05
Compound (SMILES): COc1ccc(CCNCC(O)COc2ccc(-c3nccn3C)cc2)cc1OC.Cl.Cl
InChIKey: BIBHYFQQMNHJOJ-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor measured by inhibition of positive chronotropic effect of isoproterenolin in isolated guinea pig atria
Measurement: Kd = 478.63 nM (pChEMBL 6.320000171661377)
Descriptors: MW 411.5, ALogP 2.68, HBA 7, HBD 2, PSA 77.77, QED 0.47
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3ccc(-n4nc(-c5cccnc5)c5ccccc5c4=O)nc3)c2cc1OC.Cl
InChIKey: UTNKRAUHJLZGHC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 546.58, ALogP 4.66, HBA 9, HBD 2, PSA 119.59, QED 0.3
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c2c1-c1ccccc1CO2.Cl
InChIKey: GWGXKDMXOJLHCR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 558 nM (pChEMBL 6.25)
Descriptors: MW 325.45, ALogP 4.62, HBA 3, HBD 1, PSA 32.7, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(=N)N)NC(=O)C(C)(CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(N)=O.Cl
InChIKey: YDMMTJKNBYKEDX-HPUKRTAHSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Mus musculus
UniProt: P35377
Assay: Agonist activity at NOP receptor in Swiss mouse vas deferens assessed as effect on electrically stimulated contractions
Measurement: EC50 = 75.86 nM (pChEMBL 7.119999885559082)
Descriptors: MW 1864.19
Compound (SMILES): Cl.O=C1C2C3CCC(O3)C2S(=O)(=O)N1CCCCN1CCN(c2cncc(Cl)n2)CC1
InChIKey: GTERQEJRVZNZGT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro ability to inhibit [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat hippocampus (94%CI) from 391-841
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 455.97, ALogP 0.75, HBA 8, HBD 0, PSA 95.94, QED 0.58
Compound (SMILES): CCOc1cc2cc(CO)c(CO)c(-c3ccnc(-n4nc(-c5cccnc5)c5ccccc5c4=O)c3)c2cc1OC.Cl
InChIKey: CAEUCPKDRSRQJR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 560.61, ALogP 5.05, HBA 9, HBD 2, PSA 119.59, QED 0.27
Compound (SMILES): COc1ccc(-n2nnnc2NC(C)=O)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: LQSYCABKISDSLJ-ANXDEKAJSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 421.51, ALogP 2.21, HBA 8, HBD 3, PSA 105.99, QED 0.54
Compound (SMILES): COc1ccc(-n2nnnc2C2CC2)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: SDPGFARMYYTOFO-HWELVIDPSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.07943 nM (pChEMBL 10.100000381469727)
Descriptors: MW 404.52, ALogP 3.13, HBA 7, HBD 2, PSA 76.89, QED 0.63
Compound (SMILES): Cl.O=C(CCC1CCN(Cc2ccccc2)CC1)c1ccc2[nH]c(-c3ccccc3)nc2c1
InChIKey: AXODAGNFQUAYMR-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Concentration required to inhibit 50% of Acetylcholinesterase obtained from human erythrocytes was determined in vitro
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 423.56, ALogP 6.11, HBA 3, HBD 1, PSA 48.99, QED 0.37
Compound (SMILES): COc1ccc(-n2nnnc2C(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1.Cl.Cl
InChIKey: YVNRXILPJNISEM-FFUVTKDNSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [3H]-substance P binding to human NK1 receptor expressed in chinese hamster ovary cells
Measurement: Ki = 0.02512 nM (pChEMBL 10.600000381469727)
Descriptors: MW 432.45, ALogP 3.27, HBA 7, HBD 2, PSA 76.89, QED 0.62
Compound (SMILES): CN(c1ccc(CCNC[C@H](O)c2cccc(Cl)c2)cc1)c1ccc(OCC(=O)O)cc1.Cl
InChIKey: UGIALUMPFZJXAO-JIDHJSLPSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 > 100 nM (pChEMBL 7)
Descriptors: MW 454.95, ALogP 4.44, HBA 5, HBD 3, PSA 82.03, QED 0.37
Compound (SMILES): Cl.O=C(O)COc1ccc(Nc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: XCYBZELKWUXYJX-BQAIUKQQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 440.93, ALogP 4.41, HBA 5, HBD 4, PSA 90.82, QED 0.33
Compound (SMILES): COC(=O)c1cccc(-c2cnc(C(=O)CCc3ccc(OC4CCNCC4)cc3)o2)n1.Cl
InChIKey: MFTHMXPOHYDIIG-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 435.48, ALogP 3.47, HBA 8, HBD 1, PSA 103.55, QED 0.42
Compound (SMILES): Cc1ccc(OCC2(N(C)C)CC2)cn1.Cl
InChIKey: VFNHXWKSNDNDMZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 206.29, ALogP 1.86, HBA 3, HBD 0, PSA 25.36, QED 0.75
Compound (SMILES): CNC1=Nc2ccccc2CN1.I
InChIKey: QHVKVAIVRRPYOB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1791 nM (pChEMBL 5.75)
Descriptors: MW 161.21, ALogP 1, HBA 3, HBD 2, PSA 36.42, QED 0.6
Compound (SMILES): CCN(CC)C(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: ZKNSDSXNQPTJPD-UQKRIMTDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of cathepsin L
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 373.48, ALogP 2.75, HBA 6, HBD 2, PSA 101.04, QED 0.59
Compound (SMILES): Cl.O=C(O)c1cccc(-c2cnc(C(=O)CCc3ccc(OC4CCNCC4)cc3)o2)n1
InChIKey: YGUVHGNZCMSNCR-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat recombinant FAAH expressed in Escherichia coli
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 421.45, ALogP 3.38, HBA 7, HBD 2, PSA 114.55, QED 0.53
Compound (SMILES): Cc1ccccc1C1=CCN(C)CC1.Cl
InChIKey: QLIQCKBPYIWPTE-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 38400 nM (pChEMBL 4.420000076293945)
Descriptors: MW 187.29, ALogP 2.71, HBA 1, HBD 0, PSA 3.24, QED 0.65
Compound (SMILES): Br.Cc1ccc2c(c1)N=C(N)NC2
InChIKey: DOODESGJZAMRRR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 274 nM (pChEMBL 6.559999942779541)
Descriptors: MW 161.21, ALogP 1.04, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): I.NC1=Nc2ccc(F)cc2CN1
InChIKey: NYVQZDWLDKSYOD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 911 nM (pChEMBL 6.039999961853027)
Descriptors: MW 165.17, ALogP 0.88, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): CC1(C)NC(N)=Nc2ccccc21.I
InChIKey: IMJJOAHYQZWPBQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1172 nM (pChEMBL 5.929999828338623)
Descriptors: MW 175.24, ALogP 1.47, HBA 3, HBD 2, PSA 50.41, QED 0.63
Compound (SMILES): CN1Cc2ccccc2N=C1N.I
InChIKey: LVZIUJUTMUWBSK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 161.21, ALogP 1.08, HBA 3, HBD 1, PSA 41.62, QED 0.62
Compound (SMILES): Br.c1cnc2[nH]c(C3CCNC3)cc2c1
InChIKey: HCADCMCSEMCZLM-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cytisine from alpha-4-beta-2 nAChR in rat brain membrane
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 187.25, ALogP 1.64, HBA 2, HBD 2, PSA 40.71, QED 0.71
Compound (SMILES): CCNC1=Nc2ccccc2C(C)N1.I
InChIKey: WTVUMOHCLJRRIE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Binding affinity to human 5HT5A receptor
Measurement: Ki = 196 nM (pChEMBL 6.710000038146973)
Descriptors: MW 189.26, ALogP 1.95, HBA 3, HBD 2, PSA 36.42, QED 0.71
Compound (SMILES): Br.NC1=Nc2ccccc2CN1
InChIKey: RXCXYMVUYRKQAO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 658 nM (pChEMBL 6.179999828338623)
Descriptors: MW 147.18, ALogP 0.74, HBA 3, HBD 2, PSA 50.41, QED 0.57
Compound (SMILES): Cc1cccc2c1CNC(N)=N2.I
InChIKey: GWAOJQSISFXBTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 161.21, ALogP 1.04, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): Br.NC1=Nc2cccc(Cl)c2CN1
InChIKey: FCABRCNGLWVTLX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 181.63, ALogP 1.39, HBA 3, HBD 2, PSA 50.41, QED 0.64
Compound (SMILES): C=Cc1cncc(OCC2(NC)CC2)c1.Cl
InChIKey: NQMTWXLSXDOAGZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 70.1 nM (pChEMBL 7.150000095367432)
Descriptors: MW 204.27, ALogP 1.86, HBA 3, HBD 1, PSA 34.15, QED 0.79
Compound (SMILES): CN1CC=C(c2cccc(Cl)c2)CC1.Cl
InChIKey: QYSSRJPIGVSJFH-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Bos taurus
UniProt: Q27963
Assay: Inhibition of dopamine uptake at VMAT in bovine chromaffin granule ghosts
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 207.7, ALogP 3.06, HBA 1, HBD 0, PSA 3.24, QED 0.68
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c(C)c1.Cl
InChIKey: LMIZKTXKVFZVCF-LMOVPXPDSA-N
Target: Ubiquitin carboxyl-terminal hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75604
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Ubiquitin-specific Protease USP2a. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): C#Cc1cncc(OCC2(NC)CC2)c1.Cl
InChIKey: OMCWKSPPCOOYQP-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 6.56 nM (pChEMBL 8.180000305175781)
Descriptors: MW 202.26, ALogP 1.19, HBA 3, HBD 1, PSA 34.15, QED 0.74
Compound (SMILES): Cl.O=C(O)COc1ccc(Oc2ccc(CCNC[C@H](O)c3cccc(Cl)c3)cc2)cc1
InChIKey: NNHGILYMMKEZGT-BQAIUKQQSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonist activity at human beta3 adrenergic receptor expressed in CHO cells assessed as cAMP accumulation by EIA
Measurement: EC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 441.91, ALogP 4.46, HBA 5, HBD 3, PSA 88.02, QED 0.38
Compound (SMILES): CNC1(COc2cnc(Cl)c(Br)c2)CC1.Cl
InChIKey: YPOSIEIAGHFMLN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 5.37 nM (pChEMBL 8.270000457763672)
Descriptors: MW 291.58, ALogP 2.63, HBA 3, HBD 1, PSA 34.15, QED 0.87
Compound (SMILES): CN(C)C1(COc2cccnc2)CC1.Cl
InChIKey: CALNBNTWFIWFOH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.72
Compound (SMILES): CNC1(CCc2cccnc2)CC1.Cl
InChIKey: YXUGYALOPHEMHY-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 176.26, ALogP 1.77, HBA 2, HBD 1, PSA 24.92, QED 0.76
Compound (SMILES): CNC1(COc2cccnc2)CC1.Cl
InChIKey: PLBXUIATHCUOIH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 178.24, ALogP 1.21, HBA 3, HBD 1, PSA 34.15, QED 0.75
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: OPEFYTUMEVROIB-LMOVPXPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 4.09, HBA 6, HBD 3, PSA 109.83, QED 0.37
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccc(F)c(F)c2F)C1)N[N+](=O)[O-]
InChIKey: JPGCSSGDLKWHLK-VVBGOIRUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 36200 nM (pChEMBL 4.440000057220459)
Descriptors: MW 459.43, ALogP 0.76, HBA 6, HBD 6, PSA 161.28, QED 0.08
Compound (SMILES): Cc1cccc2c1N=C(N)NC2.I
InChIKey: WWMZXIOGSRQYPP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 161.21, ALogP 1.04, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): Cl.NC1(COc2ccc(Cl)nc2)CC1
InChIKey: GQEANGLEIGQLLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]cystisine from nicotinic alpha-4-beta-2 receptor in rat brain
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 198.65, ALogP 1.61, HBA 3, HBD 1, PSA 48.14, QED 0.75
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2ccccc2)C1)N[N+](=O)[O-]
InChIKey: UMAFALSUWDPRKE-YYLIZZNMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 405.46, ALogP 0.34, HBA 6, HBD 6, PSA 161.28, QED 0.11
Compound (SMILES): Cl.N=C(NCCCCCC(=O)N[C@@H]1CN[C@H](C(=O)Nc2cc(F)cc(F)c2)C1)N[N+](=O)[O-]
InChIKey: INSNRHVNBDCHFP-YYLIZZNMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of inducible NOS mediated nitric oxide production in LPS-activated Kunming mouse macrophages
Measurement: IC50 = 11700 nM (pChEMBL 4.929999828338623)
Descriptors: MW 441.44, ALogP 0.62, HBA 6, HBD 6, PSA 161.28, QED 0.1
Compound (SMILES): COc1ccc2c(c1)N=C(N)NC2.I
InChIKey: AXZIQAALUWXFFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 1375 nM (pChEMBL 5.860000133514404)
Descriptors: MW 177.21, ALogP 0.74, HBA 4, HBD 2, PSA 59.64, QED 0.66
Compound (SMILES): Br.NC1=Nc2cc(F)ccc2CN1
InChIKey: FKMMZSCWZLBVAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 5A (SINGLE PROTEIN), Homo sapiens
UniProt: P47898
Assay: Displacement of [3H]LSD from human recombinant 5HT5A receptor expressed in HEK293-EBNA cells
Measurement: Ki = 647 nM (pChEMBL 6.190000057220459)
Descriptors: MW 165.17, ALogP 0.88, HBA 3, HBD 2, PSA 50.41, QED 0.6
Compound (SMILES): C/C(=C\C(=O)O)c1ccc(Cc2cccnc2)cc1.Cl
InChIKey: VWBBGQFRXUBZAM-NBYYMMLRSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 253.3, ALogP 3.16, HBA 2, HBD 1, PSA 50.19, QED 0.85
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cl.O=C(NCCCCN1CCN(c2nsc3ccccc23)CC1)c1cc(Cl)cc(Cl)c1
InChIKey: IJHRCTJMAJTKEF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro inhibitory activity against [3H]raclopride binding to dopamine receptor D2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 463.43, ALogP 4.94, HBA 5, HBD 1, PSA 48.47, QED 0.5
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(C(=O)O)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC.Cl
InChIKey: SSNHYUGXRZNUCY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonism of the human histamine H1 receptor
Measurement: IC50 = 3420 nM (pChEMBL 5.46999979019165)
Descriptors: MW 730.86, ALogP 6.58, HBA 9, HBD 1, PSA 123.43, QED 0.13
Compound (SMILES): CCCN(CCC)CCc1cc(OC)ccc1OCCc1ccccc1.Cl
InChIKey: NUHBPBLWQLCWQE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Inhibitory concentration against radioligand [3H]3-PPP binding to Sigma opioid receptor type 1 in rat brain membrane
Measurement: IC50 = 7.1 nM (pChEMBL 8.149999618530273)
Descriptors: MW 355.52, ALogP 4.98, HBA 3, HBD 0, PSA 21.7, QED 0.54
Compound (SMILES): Cl.O=C(O)/C=C/c1ccc(Cc2cccnc2)s1
InChIKey: CFNIEFMKXDYVNX-IPZCTEOASA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Inhibitory activity against Thromboxane synthetase
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 245.3, ALogP 2.83, HBA 3, HBD 1, PSA 50.19, QED 0.84