lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CCC(OC(=O)Cc2ccncc2)C1
InChIKey: YRQXIKNMAZJCOC-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 219.28, ALogP 2.36, HBA 3, HBD 0, PSA 39.19, QED 0.73
Compound (SMILES): CC1(OC(=O)Cc2ccncc2)CCCCC1
InChIKey: RSBZGEGXWDBCEX-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P11715
Assay: Concentration required to inhibit 50% activity of rat testicular Cytochrome P450 steroid 17-alpha-hydroxylase/17,20 lyase was determined
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 233.31, ALogP 2.89, HBA 3, HBD 0, PSA 39.19, QED 0.75
Compound (SMILES): N=C(N)c1ccc2cccc(N)c2c1
InChIKey: JXOUQPJAWDJHOP-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 185.23, ALogP 1.71, HBA 2, HBD 3, PSA 75.89, QED 0.36
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc([N+](=O)[O-])c4)nc23)CC1
InChIKey: HQXYOWRNDBMCID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): Cc1ccccc1C(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: WSZSOPNGNAEERM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)N2CCOCC2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: AXBFSSCCVFPFFC-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 537.66, ALogP 1.74, HBA 8, HBD 2, PSA 125.48, QED 0.24
Compound (SMILES): CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.Cl
InChIKey: SWIJYDAEGSIQPZ-UHFFFAOYSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 357.49, ALogP 3.34, HBA 4, HBD 1, PSA 49.77, QED 0.6
Compound (SMILES): CCO[C@@]12CCC(=O)CC13CCN(CC1CC1)C2Cc1ccc(O)c(OC)c13
InChIKey: AEDDGWOMKKVLRS-ZUEZHPSSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]DPDPE radioligand binding from delta opioid receptor in guinea pig brain membranes
Measurement: Ki = 21.4 nM (pChEMBL 7.670000076293945)
Descriptors: MW 385.5, ALogP 3.21, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: ZPBHQPNFUBDTFU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 9020 nM (pChEMBL 5.039999961853027)
Descriptors: MW 412.62, ALogP 6.78, HBA 0, HBD 0, PSA 7.76, QED 0.18
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: MVTUAPMXVXQWFM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 512.7, ALogP 5.2, HBA 5, HBD 2, PSA 86.71, QED 0.2
Compound (SMILES): C=CCN1CCC23CC(=O)CC[C@@]2(OC)C1Cc1ccc(O)c(OC)c13
InChIKey: MOUUUMWXJMHUKI-FBPXKMNZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]DPDPE radioligand binding from delta opioid receptor in guinea pig brain membranes
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 357.45, ALogP 2.59, HBA 5, HBD 1, PSA 59, QED 0.84
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4)nc23)CC1
InChIKey: DNVFWFHVRZWNQC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 334.42, ALogP 3.62, HBA 3, HBD 2, PSA 61.02, QED 0.77
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: LGGXXHMJIVFCHF-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 426.65, ALogP 7.17, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCS(=O)(=O)Cc2ccccc2)C(=O)NO)cc1
InChIKey: NKRKWSFHPLAZOP-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 10.3 nM (pChEMBL 7.989999771118164)
Descriptors: MW 498.62, ALogP 2.22, HBA 7, HBD 2, PSA 130.08, QED 0.34
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: TWQZYQBXMVVVCY-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 466.63, ALogP 3.54, HBA 6, HBD 2, PSA 95.94, QED 0.28
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccc4[N+](=O)[O-])nc23)CC1
InChIKey: FXZBOGLCSOPCIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): CS(=O)(=O)Nc1ccc(-c2ccc3c(NC(=O)C4CC4)n[nH]c3c2)cc1
InChIKey: PXDJFHKHAHQLSC-UHFFFAOYSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 370.43, ALogP 2.95, HBA 4, HBD 3, PSA 103.95, QED 0.64
Compound (SMILES): CCCCOc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: NDMQGMHZJUILQN-ZZVXHFGESA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]DPDPE radioligand binding from delta opioid receptor in guinea pig brain membranes
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 413.56, ALogP 3.99, HBA 5, HBD 1, PSA 59, QED 0.69
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1cnn(S(C)(=O)=O)c1
InChIKey: KQUXAFOLFXHVQN-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.4, ALogP 1.8, HBA 6, HBD 2, PSA 111.06, QED 0.55
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)ccc2c1
InChIKey: AECPTICWHONWNW-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 289.34, ALogP 3.38, HBA 2, HBD 3, PSA 78.97, QED 0.51
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1C1CCOC1
InChIKey: ADSBUUURIYITQD-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 270.33, ALogP 2.64, HBA 3, HBD 2, PSA 68.33, QED 0.67
Compound (SMILES): COc1ccc2ccc(C(=N)N)cc2c1-c1ccoc1
InChIKey: KUHZANJYTBINPR-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 18000 nM (pChEMBL 4.75)
Descriptors: MW 266.3, ALogP 3.39, HBA 3, HBD 2, PSA 72.24, QED 0.56
Compound (SMILES): CCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: ORJIHHLJBCQRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 286.38, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2cc(OC)cc(OC)c2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: PONKMSIAUNHYAM-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 617.75, ALogP 3.22, HBA 9, HBD 3, PSA 143.5, QED 0.13
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccoc4)nc23)CC1
InChIKey: BUNPANXQBOTFPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 930 nM (pChEMBL 6.03000020980835)
Descriptors: MW 324.38, ALogP 3.22, HBA 4, HBD 2, PSA 74.16, QED 0.78
Compound (SMILES): Cc1c(O)c(C)c2sc(NCc3ccc(S(N)(=O)=O)cc3)nc2c1C
InChIKey: IKIAJUVGDUYASS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Tested for inhibitory activity against 5-lipoxygenase in microsome of RBL-1 cells
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 377.49, ALogP 3.19, HBA 6, HBD 3, PSA 105.31, QED 0.65
Compound (SMILES): CCNc1nc2c(C)c(C)c(O)c(Cc3cccnc3)c2s1
InChIKey: GVICCSAPBVEDOP-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibitory activity against leukotriene B4 (LTB4) receptor in human neutrophils
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccncc4)nc23)CC1
InChIKey: UJDAYRGTKPOMIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 335.41, ALogP 3.02, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(-c3ccoc3)c2c1
InChIKey: QJVPWUIKUDMGJM-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 355.4, ALogP 4.64, HBA 3, HBD 3, PSA 92.11, QED 0.37
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccccn4)nc23)CC1
InChIKey: SVTBFKBDZPYGIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 335.41, ALogP 3.02, HBA 4, HBD 2, PSA 73.91, QED 0.77
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C#N)cc4)CC3)c2cc1OC
InChIKey: SOTRSERIYXCWEZ-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor alpha
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.46, ALogP 2.87, HBA 7, HBD 1, PSA 103.61, QED 0.69
Compound (SMILES): COc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: WCZJQEWLLYRYTJ-FQEVSTJZSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 458.58, ALogP 3.11, HBA 6, HBD 1, PSA 84.94, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)C2)cc1
InChIKey: PFSYJJKLBNXBAA-NRFANRHFSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to the human Histamine H1 receptor
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 442.58, ALogP 3.41, HBA 5, HBD 1, PSA 75.71, QED 0.45
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cc(C3CCOC3)c3cc(C(=N)N)ccc3c2)c1
InChIKey: HLWKBMWAJJZWIT-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 417.51, ALogP 4.67, HBA 4, HBD 3, PSA 97.43, QED 0.4
Compound (SMILES): CCSc1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: PTCHEYWURWFAME-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 415.52, ALogP 5.75, HBA 4, HBD 3, PSA 92.11, QED 0.21
Compound (SMILES): CCS(=O)(=O)c1cc(-c2cc(C(=O)Nc3ccccc3)cc3ccc(C(=N)N)cc23)co1
InChIKey: VGKVWATXDPBYQQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 8300 nM (pChEMBL 5.079999923706055)
Descriptors: MW 447.52, ALogP 4.43, HBA 5, HBD 3, PSA 126.25, QED 0.3
Compound (SMILES): CN1CCN(C(=O)c2cn(Cc3cncn3Cc3ccc4c(c3)OCO4)cc2-c2cccc3ccccc23)CC1
InChIKey: HWLBLFBLGGVDBT-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 533.63, ALogP 4.72, HBA 7, HBD 0, PSA 64.76, QED 0.32
Compound (SMILES): O=C1c2ccccc2C(=O)N1Cc1nc(-c2ccccc2)no1
InChIKey: KBKAAXBPTLCJPV-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 305.29, ALogP 2.53, HBA 5, HBD 0, PSA 76.3, QED 0.69
Compound (SMILES): COc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: QKCLEYVZSSGGTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 245.33, ALogP 2.38, HBA 3, HBD 1, PSA 41.15, QED 0.88
Compound (SMILES): COCCN(C)C(=O)c1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12
InChIKey: BHBPTTBKKZBFIQ-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 522.61, ALogP 5.05, HBA 7, HBD 0, PSA 70.75, QED 0.27
Compound (SMILES): CC(=O)Nc1ncc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: QPPKZPPBKXTTNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 273.34, ALogP 1.73, HBA 4, HBD 2, PSA 73.91, QED 0.87
Compound (SMILES): O=C(c1cn(Cc2cncn2Cc2ccc3c(c2)OCO3)cc1-c1cccc2ccccc12)N1CCOCC1
InChIKey: VHSNTJWPNYCXNM-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Inhibition of Geranylgeranyl transferase type I
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 520.59, ALogP 4.8, HBA 7, HBD 0, PSA 70.75, QED 0.32
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](OCc1ccccc1)[C@H](O)[C@@H](O)[C@@H](OCc1ccccc1)C(=O)N[C@H](C(=O)NC)C(C)C)C(C)C
InChIKey: QHMBKCCJSCSGHG-BQXGFVACSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration against HIV-1 protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 614.74, ALogP 0.65, HBA 8, HBD 6, PSA 175.32, QED 0.15
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2c(OC)cc(OC)cc2OC)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: UGEYJONPMBOKNN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 647.77, ALogP 3.23, HBA 10, HBD 3, PSA 152.73, QED 0.11
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: JDXUSWQJCGTBLN-ZCNNSNEGSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 502.62, ALogP 0.85, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): COc1cc2ncnc(N3CCN(C(=O)Nc4ccc(C(C)C)cc4)CC3)c2cc1OC
InChIKey: CDPYJPHBGSGNJS-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P16234
Assay: Inhibition of Platelet-derived growth factor receptor alpha
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 435.53, ALogP 4.12, HBA 6, HBD 1, PSA 79.82, QED 0.65
Compound (SMILES): CCCN1Cc2c(C)cccc2[C@@H]2c3cc(O)c(O)cc3CC[C@H]21
InChIKey: IURHNFGBYOFFDB-WIYYLYMNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity at mutant D2 receptor (S194A) in C6 (glioma) cell membranes.
Measurement: Kd = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 323.44, ALogP 4.08, HBA 3, HBD 2, PSA 43.7, QED 0.82
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCC[n+]2ccccc2)cc1
InChIKey: UOOOOWOODBZUKX-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 24200 nM (pChEMBL 4.619999885559082)
Descriptors: MW 284.45, ALogP 3.69, HBA 0, HBD 0, PSA 7.76, QED 0.46
Compound (SMILES): C#CCN(Cc1ccc2nc[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: AOGOUTMDEVCZHA-FQEVSTJZSA-N
Target: Thymidylate synthase (SINGLE PROTEIN), Mus musculus
UniProt: P07607
Assay: Concentration required for in vitro inhibition of thymidylate synthase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 462.46, ALogP 1.61, HBA 6, HBD 4, PSA 152.69, QED 0.33
Compound (SMILES): CCNc1nc2c(C)c(Cc3cccnc3)c(O)c(C)c2s1
InChIKey: JRQGTFOVYZJVQO-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibitory activity against leukotriene B4 (LTB4) receptor in human neutrophils
Measurement: IC50 < 100 nM (pChEMBL 7)
Descriptors: MW 313.43, ALogP 4.04, HBA 5, HBD 2, PSA 58.04, QED 0.76
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccncc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: JNZPDTSWERXJKG-LJWNLINESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 686.78, ALogP -1.19, HBA 8, HBD 9, PSA 281.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: AWPSZBFASWADLU-LJWNLINESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 686.78, ALogP -1.19, HBA 8, HBD 9, PSA 281.25, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: ZACRQOAPRSMDDR-CQJMVLFOSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 675.75, ALogP -1.86, HBA 8, HBD 10, PSA 297.04, QED 0.03
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UBLNHOLZZIWLTH-KMSCUOMXSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 = 68.4 nM (pChEMBL 7.170000076293945)
Descriptors: MW 761.89, ALogP 1.08, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)C1CCCCC1
InChIKey: PBMZSYYXSHEKKY-GBESFXJTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 494.64, ALogP 1.19, HBA 6, HBD 4, PSA 169.21, QED 0.15
Compound (SMILES): Cc1cn(C2OC(CO[Si](C)(C)C(C)(C)C)CC2O[Si](C)(C)C(C)(C)C)c(=O)n(CC(=O)O)c1=O
InChIKey: IHXAFBNVJSPXTN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: The compound was evaluated for inhibition of HIV-1 mutant GluL38-Lys recombinant reverse transcriptase
Measurement: IC50 = 47400 nM (pChEMBL 4.320000171661377)
Descriptors: MW 528.8
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: UBLNHOLZZIWLTH-BBACVFHCSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Agonist activity towards mouse Melanocortin-5 receptor (mMC5R)
Measurement: EC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 761.89, ALogP 1.08, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccc(C3C=CCCC3)cc2)C(=O)NO)cc1
InChIKey: MEVLEABHOAUFQW-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 546.76, ALogP 5.36, HBA 6, HBD 2, PSA 95.94, QED 0.15
Compound (SMILES): CCC(C(=O)NO)N(CC(C)C)S(=O)(=O)c1ccc(OC)cc1
InChIKey: FCYBWLNLMVDLRH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 344.43, ALogP 1.63, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): C=CC1[C@H](C(=O)NO)N(S(=O)(=O)c2ccc(OC)cc2)CC1(C)C
InChIKey: BMPCLJPYXFVWKY-ARLHGKGLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 293 nM (pChEMBL 6.53000020980835)
Descriptors: MW 354.43, ALogP 1.4, HBA 5, HBD 2, PSA 95.94, QED 0.47
Compound (SMILES): N=C(N)c1ccc2ccccc2c1
InChIKey: URXJHZXEUUFNKM-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Binding affinity towards Urokinase-type plasminogen activator (urokinase)
Measurement: Ki = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 170.22, ALogP 2.12, HBA 1, HBD 2, PSA 49.87, QED 0.5
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(CO)[C@@H]2C(=O)NO)cc1
InChIKey: VOEOVKSVTSGALB-ZGTCLIOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 358.42, ALogP 0.21, HBA 6, HBD 3, PSA 116.17, QED 0.51
Compound (SMILES): COc1ccc(CSCC2[C@H](C(=O)NO)N(S(=O)(=O)c3ccc(OC)cc3)CC2(C)C)cc1
InChIKey: WNQMYJZKTYVQPU-BPGUCPLFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 494.64, ALogP 3.16, HBA 7, HBD 2, PSA 105.17, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-YSSMNDQQSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)C(c1ccccc1)c1ccccc1
InChIKey: JDVCDJBHKUIJSL-UJWBSGRQSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 761.89, ALogP 1.01, HBA 7, HBD 9, PSA 268.36, QED 0.03
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: WSJDGYQMKFQVEE-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 426.65, ALogP 7.17, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(F)cc1
InChIKey: UNTYULOIKNKYHN-GBESFXJTSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 506.58, ALogP 1.12, HBA 6, HBD 4, PSA 169.21, QED 0.16
Compound (SMILES): N=C(N)NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1Cc2ccccc2CN1
InChIKey: WXVYOXMMXUJYLQ-BZSNNMDCSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro Enzyme Inhibitory activity measured against Plasmin
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 414.51, ALogP -0.36, HBA 5, HBD 5, PSA 140.41, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C([C@@H](O)CSc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZPNXAVJYHSAOKF-SJBAFXMYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 480.61, ALogP 2.37, HBA 7, HBD 3, PSA 116.17, QED 0.3
Compound (SMILES): COc1ccc(S(=O)(=O)N2CC(C)(C)C(COCc3ccccc3)[C@@H]2C(=O)NO)cc1
InChIKey: ZAVWWISQYKVWCT-GFOWMXPYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 448.54, ALogP 2.43, HBA 6, HBD 2, PSA 105.17, QED 0.47
Compound (SMILES): O=c1cc(N2CCOCC2)oc2c1ccc1ccccc12
InChIKey: KKTZALUTXUZPSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase ATR (SINGLE PROTEIN), Homo sapiens
UniProt: Q13535
Assay: Inhibition of Ataxia telangiectasia related protein ATR kinase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 281.31, ALogP 2.78, HBA 4, HBD 0, PSA 42.68, QED 0.64
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccc(C#N)c4)nc23)CC1
InChIKey: NOXKXEGQEYPIPO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 359.43, ALogP 3.5, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: XOOXBIFEOHDRHE-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 528.7, ALogP 5.32, HBA 6, HBD 2, PSA 95.94, QED 0.18
Compound (SMILES): CC(C)CN(C(CCSCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(Br)cc1
InChIKey: KCKFHONGIZWYTN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 15.1 nM (pChEMBL 7.820000171661377)
Descriptors: MW 515.5, ALogP 4.29, HBA 5, HBD 2, PSA 86.71, QED 0.26
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc([N+](=O)[O-])cc4)nc23)CC1
InChIKey: JAYOKUDGYAUIEC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 379.42, ALogP 3.53, HBA 5, HBD 2, PSA 104.16, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NC(c2ccccc2)c2ccccc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: WHTRIFCXCJYQKX-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 633.79, ALogP 4.79, HBA 7, HBD 3, PSA 125.04, QED 0.1
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CC4)nc23)CC1
InChIKey: LVNGFTRMMWFHRF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 298.39, ALogP 2.72, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(C)C)C(CCSCc2ccc(OCc3ccccc3)cc2)C(=O)NO)cc1
InChIKey: CQIQKDQFHVTTKM-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: In vitro inhibition of human matrix metalloprotease-9
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 572.75, ALogP 5.12, HBA 7, HBD 2, PSA 105.17, QED 0.15
Compound (SMILES): CCc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: CMTLMUAHYIMWAR-VQIMIIECSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 295.38, ALogP 3.21, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Cc1ccc2c(c1)[C@@H]1c3cc(O)c(O)cc3CC[C@H]1NC2
InChIKey: DUJBUFXUMONRHW-CRAIPNDOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity to dopamine D2 receptor
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 281.36, ALogP 2.96, HBA 3, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(C#N)cc4)nc23)CC1
InChIKey: CDOSRLXPFHPFFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 359.43, ALogP 3.5, HBA 4, HBD 2, PSA 84.81, QED 0.75
Compound (SMILES): NC(N)=NCCC[C@@H](C=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)c1ccccc1
InChIKey: GOZOOJYBIIQGLI-HRCADAONSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 388.47, ALogP -0.59, HBA 5, HBD 4, PSA 156.9, QED 0.19
Compound (SMILES): COc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)[C@]1(O)CCC(=O)C3
InChIKey: QOEVQPWLYUDAHW-FBPXKMNZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]DPDPE radioligand binding from delta opioid receptor in guinea pig brain membranes
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 357.45, ALogP 2.16, HBA 5, HBD 2, PSA 70, QED 0.87
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccc(Cl)cc4Cl)nc23)CC1
InChIKey: QIDPSTINRHXLAQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 403.31, ALogP 4.93, HBA 3, HBD 2, PSA 61.02, QED 0.65
Compound (SMILES): [Br-].[Br-].c1ccc2c[n+](CCCCCCCCC[n+]3ccc4ccccc4c3)ccc2c1
InChIKey: DGMQDIYAUICBAP-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 7890 nM (pChEMBL 5.099999904632568)
Descriptors: MW 384.57, ALogP 6, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)Nc4ccc(F)cc4)nc23)CC1
InChIKey: ZUEGCTDXCINXIG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 367.43, ALogP 4.16, HBA 3, HBD 3, PSA 73.05, QED 0.65
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCCCC[n+]1cccc2ccccc21
InChIKey: AGHYTYHVVBPCJJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 412.62, ALogP 6.78, HBA 0, HBD 0, PSA 7.76, QED 0.18
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4cccs4)nc23)CC1
InChIKey: ZILUQQBNFFJRLB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)c4ccsc4)nc23)CC1
InChIKey: MFHQYQOIPCWNJA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 340.45, ALogP 3.69, HBA 4, HBD 2, PSA 61.02, QED 0.76
Compound (SMILES): CCCCn1c(=O)c2nc(C34CC5CC(CC3C5)C4)[nH]c2n(CCCC)c1=O
InChIKey: HCNHZOGZOBKLPY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor by radioligand displacement assay
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 384.52, ALogP 3.56, HBA 5, HBD 1, PSA 72.68, QED 0.79
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCCC4)nc23)CC1
InChIKey: ZWNFGXDUPNOZMG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 326.44, ALogP 3.5, HBA 3, HBD 2, PSA 61.02, QED 0.91
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NC(=O)C4CCC4)nc23)CC1
InChIKey: CGNOEAKWDFGWNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 312.42, ALogP 3.11, HBA 3, HBD 2, PSA 61.02, QED 0.92
Compound (SMILES): Cc1cccc(C(=O)Nc2ccc3[nH]cc(C4CCN(C)CC4)c3n2)c1
InChIKey: JZEMGYDWCXCAQQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 348.45, ALogP 3.93, HBA 3, HBD 2, PSA 61.02, QED 0.75
Compound (SMILES): CN1CCC(c2c[nH]c3ccc(NS(C)(=O)=O)nc23)CC1
InChIKey: OWQAKCJQWBWSAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 308.41, ALogP 1.74, HBA 4, HBD 2, PSA 78.09, QED 0.91
Compound (SMILES): C[N+](C)(C)CCCCCCCCCC[N+](C)(C)C.[Br-].[Br-]
InChIKey: HLXQFVXURMXRPU-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 5730 nM (pChEMBL 5.239999771118164)
Descriptors: MW 258.49, ALogP 3.52, HBA 0, HBD 0, PSA 0, QED 0.39
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@@H](NCc1ccccc1)C(=O)N[C@H](C(=O)NCc1ccccc1)C(C)C
InChIKey: LGMHHHCIIPHTFW-NREVGYPESA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: Selectivity for their inhibitory potency against porcine pepsin
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 735.93, ALogP 4.64, HBA 7, HBD 6, PSA 157.89, QED 0.08
Compound (SMILES): CCCCCCCC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: WXJVFUSXRRBQQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.51, ALogP 4.67, HBA 3, HBD 2, PSA 61.02, QED 0.68
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccccc3)cc(C3CCOC3)c2c1
InChIKey: CDJBWPMAVJSWPS-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Binding affinity towards tissue type plasminogen activator
Measurement: Ki = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 359.43, ALogP 3.88, HBA 3, HBD 3, PSA 88.2, QED 0.49
Compound (SMILES): [Br-].[Br-].c1ccc2c(c1)ccc[n+]2CCCCCCCCC[n+]1cccc2ccccc21
InChIKey: MELXFZCPTHLTNJ-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte recombinant AChE by modified Ellman's method
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 384.57, ALogP 6, HBA 0, HBD 0, PSA 7.76, QED 0.23
Compound (SMILES): CNC(=O)Nc1ccc2[nH]cc(C3CCN(C)CC3)c2n1
InChIKey: OPIDMBKDLIZFRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: In vitro binding affinity by radioligand binding assay using cell line expressing human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 287.37, ALogP 2.12, HBA 3, HBD 3, PSA 73.05, QED 0.79
Compound (SMILES): CNc1nc2c(Cc3cccnc3)c(C)c(O)c(C)c2s1
InChIKey: IONAQTGMWFXHIX-UHFFFAOYSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Tested for inhibitory activity against leukotriene B4 (LTB4) receptor in human neutrophils
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 299.4, ALogP 3.65, HBA 5, HBD 2, PSA 58.04, QED 0.77
Compound (SMILES): COc1c(O)ccc2c1C13CCN(CC4CC4)C(C2)[C@]1(OC)CCC(=O)C3
InChIKey: HHLFEKGPFKSEJX-FQUBMZHMSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]DPDPE radioligand binding from delta opioid receptor in guinea pig brain membranes
Measurement: Ki = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 371.48, ALogP 2.82, HBA 5, HBD 1, PSA 59, QED 0.88
Compound (SMILES): C[N+](C)(C)CCCCCC[N+](C)(C)C.[Cl-].[Cl-]
InChIKey: PYIHTIJNCRKDBV-UHFFFAOYSA-L
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Binding affinity for nicotinic acetylcholine receptor alpha4-beta2 was evaluated by its ability to inhibit [3H]NIC binding to rat brain membranes
Measurement: Ki = 21700 nM (pChEMBL 4.659999847412109)
Descriptors: MW 202.39, ALogP 1.96, HBA 0, HBD 0, PSA 0, QED 0.44
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C=O)CCCN=C(N)N)c1ccc(O)cc1
InChIKey: QVDOSWZUBZJJCH-YTQUADARSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 504.59, ALogP 0.69, HBA 7, HBD 5, PSA 189.44, QED 0.13
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NCc2cccnc2)C(CCSCc2ccccc2)C(=O)NO)cc1
InChIKey: MMOBDSFVSOBMOV-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibitory activity against matrix metalloprotease-3
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 558.68, ALogP 2.59, HBA 8, HBD 3, PSA 137.93, QED 0.16
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: POSGXQYVXRDBTO-OBAATPRFSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 609.69, ALogP -1.81, HBA 7, HBD 9, PSA 268.36, QED 0.05
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NC1(C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)CCc2ccccc2C1
InChIKey: MXPMNTOAZLMXKC-KUYBKGITSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 = 7130 nM (pChEMBL 5.150000095367432)
Descriptors: MW 711.83, ALogP -0.27, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccsc3)cc2)CC1
InChIKey: FUYGZJGUDRONJU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human cortical histamine H2 receptor
Measurement: Ki = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 374.51, ALogP 3.96, HBA 5, HBD 0, PSA 42.01, QED 0.69
Compound (SMILES): Nc1cc(OCC2CCCCC2)nc(Nc2ccc(S(N)(=O)=O)cc2)n1
InChIKey: ALNJIRVGTQKZMG-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P24941
Assay: Inhibition of CDK2/cyclinA (unknown origin)
Measurement: IC50 = 2930 nM (pChEMBL 5.53000020980835)
Descriptors: MW 377.47, ALogP 2.41, HBA 7, HBD 3, PSA 133.22, QED 0.7
Compound (SMILES): [Br-].[Br-].c1cc[n+](CCCCCCCCCCC[n+]2ccccc2)cc1
InChIKey: RCBQYFFDMCXGIU-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocyte AChE after 5 mins by noncompetitive Lineweaver-Burke plot analysis for enzyme-inhibitor complex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 312.5, ALogP 4.47, HBA 0, HBD 0, PSA 7.76, QED 0.4
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccc(Br)cc3)cc2)CC1
InChIKey: PWKIXUGLRAVBKW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human cortical histamine H2 receptor
Measurement: Ki = 1659.59 nM (pChEMBL 5.78000020980835)
Descriptors: MW 447.37, ALogP 4.66, HBA 4, HBD 0, PSA 42.01, QED 0.58
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)c1ccccc1
InChIKey: YXCLDFLLWJXJPD-LAJGZZDBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 671.76, ALogP -0.45, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O)c1ccccc1
InChIKey: YXCLDFLLWJXJPD-LJWNLINESA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Agonist activity to the mouse Melanocortin-4 receptor (mMC4R)
Measurement: EC50 = 40500 nM (pChEMBL 4.389999866485596)
Descriptors: MW 671.76, ALogP -0.45, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): NC(=O)c1ccc(Nc2nc(N)c(N=O)c(OCC3CCCCC3)n2)cc1
InChIKey: YBKLJTXDSBEVRV-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: Inhibition of Cyclin-dependent kinase 2 (CDK2) at 12.5 uM ATP
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 370.41, ALogP 3.26, HBA 8, HBD 3, PSA 145.58, QED 0.63
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CCN(C)CCO)cc3)c3ncnc(N)c23)c1
InChIKey: DYVPNYHYZSMFSR-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Tested in vitro for inhibition of KDR-receptor tyrosine kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 417.51, ALogP 3.14, HBA 7, HBD 2, PSA 89.43, QED 0.46
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@@H]1CCCCNC1=O)Cc1ccc(Cl)c(Cl)c1
InChIKey: BHCJHYIMNHXLOM-WVDRJWPYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro binding affinity towards Human Tachykinin receptor 1
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 624.41, ALogP 6.06, HBA 3, HBD 2, PSA 78.51, QED 0.29
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(-c3ccncc3)cc2)CC1
InChIKey: VECOVVSVBRZIJA-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human cortical histamine H2 receptor
Measurement: Ki = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 369.47, ALogP 3.29, HBA 5, HBD 0, PSA 54.9, QED 0.7
Compound (SMILES): CN[C@@H]1CCN(CCCOc2ccc(-c3ccc(C#N)cc3)cc2)C1
InChIKey: HWYZEJDWSUNZPS-HXUWFJFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human cortical histamine H2 receptor
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 335.45, ALogP 3.29, HBA 4, HBD 1, PSA 48.29, QED 0.79
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCN3CC4CNCC4C3)cc2)cc1
InChIKey: IVRXDSYEBGHJBD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity to the human cortical histamine H2 receptor
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 347.46, ALogP 3.15, HBA 4, HBD 1, PSA 48.29, QED 0.82