lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(C)S(=O)(=O)NCCCCCCCCNS(=O)(=O)C(C)C
InChIKey: NFULISLITGUUKS-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of GluR1 expressed in HEK cells
Measurement: EC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.55, ALogP 1.98, HBA 4, HBD 2, PSA 92.34, QED 0.49
Compound (SMILES): CC(C)S(=O)(=O)NCCCCCCCCCNS(=O)(=O)C(C)C
InChIKey: WZWBJASDNWALKV-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of GluR1 expressed in HEK cells
Measurement: EC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 370.58, ALogP 2.37, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4nc5ccccc5c5ccccc45)CC3)n(N)c(=O)c2c1C
InChIKey: IQKPITCNSNNYNB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 530.72, ALogP 4.79, HBA 9, HBD 1, PSA 80.28, QED 0.11
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c2c1=O)CCCC3
InChIKey: JIWMRJSKGUAANW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 41.4 nM (pChEMBL 7.380000114440918)
Descriptors: MW 506.7, ALogP 3.9, HBA 9, HBD 1, PSA 80.28, QED 0.18
Compound (SMILES): Cc1cc2ccccc2nc1N1CCN(CCCCc2nc3c(c(=O)n2N)CCCC3)CC1
InChIKey: LZVLTVPNYIRFTB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 446.6, ALogP 2.84, HBA 7, HBD 1, PSA 80.28, QED 0.46
Compound (SMILES): Cc1c(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc2c1C
InChIKey: ZRMKLDGEAIPBEE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 64.6 nM (pChEMBL 7.190000057220459)
Descriptors: MW 460.63, ALogP 3.15, HBA 7, HBD 1, PSA 80.28, QED 0.45
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccco2)c2c[nH]nc2N1
InChIKey: MBHCWTPQCSOHRB-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 2760 nM (pChEMBL 5.559999942779541)
Descriptors: MW 365.35, ALogP 3.38, HBA 6, HBD 3, PSA 126.09, QED 0.48
Compound (SMILES): CC1=C(C(=O)Nc2ccc(C(F)(F)F)cc2)C(c2ccco2)c2c[nH]nc2N1
InChIKey: DZCKNCZNJZYEDO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 388.35, ALogP 4.49, HBA 4, HBD 3, PSA 82.95, QED 0.62
Compound (SMILES): O=S(=O)(Nc1cc(F)c(O)c(F)c1)c1ccc(C(F)(F)F)cc1
InChIKey: QIUNEKHJCQVTGS-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 91500 nM (pChEMBL 4.039999961853027)
Descriptors: MW 353.27, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.66
Compound (SMILES): O=c1c2ncn3nc(-c4ccccc4)cc3c2c(-c2cccnc2)nn1Cc1ccccc1
InChIKey: YQSXASIKWPYYFD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 11.4 nM (pChEMBL 7.940000057220459)
Descriptors: MW 430.47, ALogP 4.22, HBA 7, HBD 0, PSA 77.97, QED 0.42
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(I)c1O
InChIKey: LPMQHXZYYIFTOJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 453.32, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(Cl)cc1O
InChIKey: JPAGTMSNENMGOF-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.87, ALogP 4.21, HBA 3, HBD 2, PSA 58.56, QED 0.84
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Cl)c1N
InChIKey: LXGRSCZTJAXIPR-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 33.5 nM (pChEMBL 7.46999979019165)
Descriptors: MW 503.08, ALogP 5.34, HBA 5, HBD 2, PSA 90.65, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1ccc(N)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: VHZQRZBOBUNHHV-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 473.06, ALogP 5.33, HBA 4, HBD 2, PSA 81.42, QED 0.4
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1Cc1ccc(C(=O)O)cc1
InChIKey: UFSBBXSERZQNHQ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 4222 nM (pChEMBL 5.369999885559082)
Descriptors: MW 432.46, ALogP 3.15, HBA 7, HBD 2, PSA 109.98, QED 0.45
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1Cc1cccnc1
InChIKey: ISLQXEIRVZXLJA-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 373 nM (pChEMBL 6.429999828338623)
Descriptors: MW 332.36, ALogP 2.23, HBA 5, HBD 1, PSA 72.68, QED 0.63
Compound (SMILES): Cc1c2c(=O)n(CCN3CCOCC3)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: XMRUVYQDUHQGKP-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 445 nM (pChEMBL 6.349999904632568)
Descriptors: MW 369.43, ALogP 0.58, HBA 7, HBD 1, PSA 85.15, QED 0.71
Compound (SMILES): Cc1c2c(=O)n(CCc3ccccc3)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: IDMMWOMTIJWNPH-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 334 nM (pChEMBL 6.480000019073486)
Descriptors: MW 360.42, ALogP 2.49, HBA 5, HBD 1, PSA 72.68, QED 0.59
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: DADRXTGBZRBZMD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): O=C(O)C1=CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: NYWUAMYWDNANQG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 375.47, ALogP 4.54, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(C(C)=O)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: YPSFQGDIUGRNDR-RQXXJAGISA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 450.46, ALogP -0.16, HBA 10, HBD 4, PSA 151.49, QED 0.31
Compound (SMILES): Cl.N=C(N)NCCCNC(=O)c1cccc(CNC(=O)c2cc3c(c4c2[nH]c2ccc(O)cc24)C(=O)NC3=O)c1
InChIKey: IMTXHPOPHXEBQT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of human recombinant Chk1
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 527.54, ALogP 1.44, HBA 6, HBD 8, PSA 202.29, QED 0.07
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3cccc(Cl)c3)N=C2c2ccccc2)cc1
InChIKey: WZNUTIQLBDPXDT-MOSHPQCFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 402.84, ALogP 4.87, HBA 3, HBD 1, PSA 69.97, QED 0.63
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(Cl)c(Cl)c3)N=C2c2ccccc2)cc1
InChIKey: LUYMSLGZNYRNOP-PDGQHHTCSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis
Measurement: IC50 = 24300 nM (pChEMBL 4.610000133514404)
Descriptors: MW 437.28, ALogP 5.53, HBA 3, HBD 1, PSA 69.97, QED 0.55
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CCC(N4CCOCC4)C3)c2c1
InChIKey: HBLFIZWSFUABEH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 295.39, ALogP 3.01, HBA 3, HBD 1, PSA 52.05, QED 0.93
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CCC(N4Cc5ccccc5C4)C3)c2c1
InChIKey: SPEVEIVWUILDIP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 327.43, ALogP 4.69, HBA 2, HBD 1, PSA 42.82, QED 0.74
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@@H]2NC[C@@H](N)Cc2ccccc2)n1
InChIKey: GMRNYYVTWMYQDY-OVHUVXHOSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 20570 nM (pChEMBL 4.690000057220459)
Descriptors: MW 325.46, ALogP 0.95, HBA 5, HBD 4, PSA 88.99, QED 0.61
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@@H]2N[C@H]2CCNC2)n1
InChIKey: KLYDEEXSMDAOFN-VHJJOGJUSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 12850 nM (pChEMBL 4.889999866485596)
Descriptors: MW 261.37, ALogP -0.25, HBA 5, HBD 4, PSA 75, QED 0.6
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@@H]2N[C@@H]2CCNC2)n1
InChIKey: KLYDEEXSMDAOFN-QSXPGGQMSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 20930 nM (pChEMBL 4.679999828338623)
Descriptors: MW 261.37, ALogP -0.25, HBA 5, HBD 4, PSA 75, QED 0.6
Compound (SMILES): CCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: MYWSIEBUDMCSKZ-UHFFFAOYSA-N
Target: Apoptotic protease-activating factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14727
Assay: PUBCHEM_BIOASSAY: Dose Response validation of Inhibitors of Apaf-1 using a Fluorescent Interference Counterscreen assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID489030, AID492945]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 323.44, ALogP 5.02, HBA 4, HBD 1, PSA 39.08, QED 0.66
Compound (SMILES): CCCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: SRCISEGAWUDSBD-UHFFFAOYSA-N
Target: Lethal(3)malignant brain tumor-like protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y468
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 337.47, ALogP 5.41, HBA 4, HBD 1, PSA 39.08, QED 0.56
Compound (SMILES): O=S(=O)(O)O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AVBFSHIGFAGQOM-HGOBXLMCSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 407.39, ALogP -5.99, HBA 12, HBD 9, PSA 228.68, QED 0.15
Compound (SMILES): O=S(=O)([O-])O[C@@H]([C@H](O)[C@H](O)[C@@H](O)CO)[C@H](O)C[Se+]1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: IQYSWJLPXXCVKY-GZHDIAMTSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 471.34
Compound (SMILES): CCN(CC)CCN1CCCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: BMWHAGVKNLRXNW-CYVLTUHYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of human VEGFR2 after 30 mins by ELISA
Measurement: IC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 438.55, ALogP 4.08, HBA 3, HBD 2, PSA 68.44, QED 0.67
Compound (SMILES): COc1cc2ncnc(Oc3ccc(NC(=O)Nc4ccccc4)cc3)c2cc1OC
InChIKey: DHQJQTUHXYIGKP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 5.08, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): CN1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: ISTAMDOKBVHVBX-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 304.4, ALogP 3.05, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): c1ccc(-c2nc(N3CCN(c4ccccc4)CC3)c3ccccc3n2)cc1
InChIKey: MUQFJVJTHQHYQR-UHFFFAOYSA-N
Target: Broad substrate specificity ATP-binding cassette transporter ABCG2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UNQ0
Assay: Inhibition of human BCRP expressed in MDCK2 cells preincubated for 30 mins prior to Hoechst 33342 addition measured every 60 secs up to 120 mins by Hoechst 33342 accumulation assay
Measurement: IC50 = 8920 nM (pChEMBL 5.050000190734863)
Descriptors: MW 366.47, ALogP 4.62, HBA 4, HBD 0, PSA 32.26, QED 0.53
Compound (SMILES): CC(C)S(=O)(=O)N[C@@H]1CN(C)C[C@@H]1c1ccc(-c2ccc(N(C)S(C)(=O)=O)cc2)cc1
InChIKey: UNNVZRJOSDFEAU-FGZHOGPDSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of human recombinant GluR2
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 465.64, ALogP 2.47, HBA 5, HBD 1, PSA 86.79, QED 0.68
Compound (SMILES): Cc1sc2nc(SCCCN3CCN(c4ccc5ccccc5n4)CC3)[nH]c(=O)c2c1C
InChIKey: DWCWRMNZCYONIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 465.65, ALogP 4.45, HBA 7, HBD 1, PSA 65.12, QED 0.26
Compound (SMILES): O=c1[nH]c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2sc3c(c12)CCCC3
InChIKey: LLZLRXCVMYYKBH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 44.2 nM (pChEMBL 7.360000133514404)
Descriptors: MW 491.69, ALogP 4.72, HBA 7, HBD 1, PSA 65.12, QED 0.24
Compound (SMILES): Nn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCC4)CC2)nc2c(c1=O)CCCC2
InChIKey: VTHVGLORMDHGGF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 62.3 nM (pChEMBL 7.210000038146973)
Descriptors: MW 472.64, ALogP 3.02, HBA 7, HBD 1, PSA 80.28, QED 0.44
Compound (SMILES): Nn1c(CCCCN2CCN(c3nc4ccccc4c4c3CCCC4)CC2)nc2c(c1=O)CCCC2
InChIKey: WOXCQSXEHWXACS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 486.66, ALogP 3.41, HBA 7, HBD 1, PSA 80.28, QED 0.42
Compound (SMILES): O=S(=O)(c1cccc(F)c1)c1n[nH]c2cc(N3CCNCC3)ccc12
InChIKey: JHSXVNOCFWEPIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 360.41, ALogP 1.94, HBA 5, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)c1n[nH]c2cc(N3CCNCC3)ccc12
InChIKey: KUWXIZVPIBGWKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 376.87, ALogP 2.46, HBA 5, HBD 2, PSA 78.09, QED 0.73
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2ccco2)c2c[nH]nc2N1
InChIKey: ZZTSAHARMUYSDZ-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 372.79, ALogP 4.27, HBA 4, HBD 3, PSA 82.95, QED 0.64
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)cc2)C(c2ccco2)c2c[nH]nc2N1
InChIKey: IOPCCXFRUVDLQU-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 338.34, ALogP 3.61, HBA 4, HBD 3, PSA 82.95, QED 0.68
Compound (SMILES): COc1ccc(-c2cnc(N)c(N3CCC(C(=O)O)CC3)n2)cc1OC
InChIKey: NZBMFJQUUWNHFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.4, ALogP 2.04, HBA 7, HBD 2, PSA 110.8, QED 0.84
Compound (SMILES): COc1cc(OC)cc(-c2cnc(N)c(N3CCC(C(=O)O)CC3)n2)c1
InChIKey: SNJGUTSRBTYLSN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 358.4, ALogP 2.04, HBA 7, HBD 2, PSA 110.8, QED 0.84
Compound (SMILES): O=S(=O)(Nc1cc(F)c(O)c(F)c1)c1ccc(N2CCCC2)cc1
InChIKey: QPXMATDIUQDPJT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 57100 nM (pChEMBL 4.239999771118164)
Descriptors: MW 354.38, ALogP 3.07, HBA 4, HBD 2, PSA 69.64, QED 0.83
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1)c1ccccc1
InChIKey: PZCABSFOELENFR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 404.39, ALogP 3.72, HBA 4, HBD 3, PSA 95.5, QED 0.56
Compound (SMILES): Cc1nn(C(C)c2ccccc2)c(=O)c2nc(C)n3nc(-c4ccccc4)cc3c12
InChIKey: YSNYZLUBXDTXPJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 3080 nM (pChEMBL 5.510000228881836)
Descriptors: MW 395.47, ALogP 4.33, HBA 6, HBD 0, PSA 65.08, QED 0.46
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(Br)cc1O
InChIKey: YITWDJBFGQFCLG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 364 nM (pChEMBL 6.440000057220459)
Descriptors: MW 406.32, ALogP 4.32, HBA 3, HBD 2, PSA 58.56, QED 0.78
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)c(I)cc1O
InChIKey: JGGDOAXNRIRUTI-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 453.32, ALogP 4.16, HBA 3, HBD 2, PSA 58.56, QED 0.67
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1ccc(N)c(Br)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: MBGVREQQUIDOHL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 517.51, ALogP 5.44, HBA 4, HBD 2, PSA 81.42, QED 0.36
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Cl)c(N)c(Cl)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: ZXWGYCFEIJYOBG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 9.43 nM (pChEMBL 8.029999732971191)
Descriptors: MW 507.5, ALogP 5.98, HBA 4, HBD 2, PSA 81.42, QED 0.34
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1CCc1ccccc1
InChIKey: ICYYTFBMNVALJS-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 5232 nM (pChEMBL 5.28000020980835)
Descriptors: MW 345.4, ALogP 3.03, HBA 4, HBD 1, PSA 59.79, QED 0.62
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1Cc1ccc2c(c1)OCO2
InChIKey: ANUFFQUQIIVNIW-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 375.38, ALogP 2.57, HBA 6, HBD 1, PSA 78.25, QED 0.6
Compound (SMILES): Cc1c2c(=O)n(CCOc3ccc(Cl)cc3)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DKGSXHQOYLMYAX-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 326 nM (pChEMBL 6.489999771118164)
Descriptors: MW 410.86, ALogP 2.98, HBA 6, HBD 1, PSA 81.91, QED 0.53
Compound (SMILES): Cc1c2c(=O)n(Cc3cc(Cl)ccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: NESLPNXRZCXEDV-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 415.28, ALogP 3.6, HBA 5, HBD 1, PSA 72.68, QED 0.55
Compound (SMILES): O=C(O)C1CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: UFCXUUIZIMGORH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.48, ALogP 4.62, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(O)C1(F)CCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)CC1
InChIKey: DBFNYFZBHMQFLI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human 5HT2C receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 395.47, ALogP 4.71, HBA 3, HBD 1, PSA 49.77, QED 0.8
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3ccc(F)cc3)N=C2c2ccccc2)cc1
InChIKey: ORQDYVINJXCMJR-ZHZULCJRSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 386.38, ALogP 4.36, HBA 3, HBD 1, PSA 69.97, QED 0.68
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3cccc([N+](=O)[O-])c3)N=C2c2ccccc2)cc1
InChIKey: YZVRXPHVOKGNEW-MOSHPQCFSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Severe acute respiratory syndrome-related coronavirus
UniProt: P0C6X7
Assay: Inhibition of SARS coronavirus 3C-like protease by fluorescence plate reader analysis
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 413.39, ALogP 4.13, HBA 5, HBD 1, PSA 113.11, QED 0.38
Compound (SMILES): N#Cc1ccc2[nH]cc(C3CCC(N4CCc5ccccc5C4)C3)c2c1
InChIKey: DLSPIRNYQQOTGH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity to human SERT
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 341.46, ALogP 4.73, HBA 2, HBD 1, PSA 42.82, QED 0.73
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@@H]2N[C@H]2CCN(Cc3ccccc3)C2)n1
InChIKey: KDPYITIHLYLQOQ-QEXYDYNRSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 17920 nM (pChEMBL 4.75)
Descriptors: MW 351.5, ALogP 1.66, HBA 5, HBD 3, PSA 66.21, QED 0.74
Compound (SMILES): Cl.Nc1cccc(C[C@H]2CNC[C@@H]2N[C@@H]2CCN(Cc3ccccc3)C2)n1
InChIKey: KDPYITIHLYLQOQ-HYGWFALKSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 24400 nM (pChEMBL 4.610000133514404)
Descriptors: MW 351.5, ALogP 1.66, HBA 5, HBD 3, PSA 66.21, QED 0.74
Compound (SMILES): CCOCCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: XFQYVUGUBOVZLY-UHFFFAOYSA-N
Target: Sentrin-specific protease 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96LD8
Assay: PubChem BioAssay. Dose-response confirmation of uHTS inhibitor hits of Sentrin-Specific Protease 8 using a kinetic assay with Nedd8 Protein Substrate. (Class of assay: confirmatory) 
Measurement: IC50  9300 nM (pChEMBL 5.0320000648498535)
Descriptors: MW 353.47, ALogP 4.64, HBA 5, HBD 1, PSA 48.31, QED 0.57
Compound (SMILES): Cl.OC[C@@H]1[C@@H](O)[C@H](O)CN1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO
InChIKey: IALIACQFLOZKKD-IAZAGACHSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 327.33, ALogP -5.82, HBA 10, HBD 9, PSA 185.31, QED 0.21
Compound (SMILES): OC[C@@H]1[C@@H](O)[C@H](O)C[Se+]1C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO.[Cl-]
InChIKey: XOHUSRQNOXNJQG-RDZATYDKSA-M
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of human recombinant N-terminal subunit of maltase-glucoamylase after 60 mins by glucose oxidase assay
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 392.28
Compound (SMILES): CC(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: OFZYURCUSQCQBT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 5368 nM (pChEMBL 5.269999980926514)
Descriptors: MW 328.28, ALogP 2.5, HBA 7, HBD 3, PSA 117.2, QED 0.38
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2cccc(O)c2)s1
InChIKey: VETQKQFENSPXGU-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placental cytosolic 17beta HSD1 using unlabeled- and labelled [2,4,6,7-3H]-E1 as substrate incubated for 10 mins by HPLC analysis
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1ccc(O)cc1)c1ccc(-c2cccc(O)c2)s1
InChIKey: UXVSAGLBWRHSHA-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 368 nM (pChEMBL 6.429999828338623)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): COc1cc2ncnc(Oc3cccc(NC(=O)Nc4ccccc4)c3)c2cc1OC
InChIKey: XMINJNABOBQTEQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 416.44, ALogP 5.08, HBA 6, HBD 2, PSA 94.6, QED 0.45
Compound (SMILES): COc1ccc(NC(=O)Nc2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)cc1
InChIKey: MRACQFYZGWSBCK-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human EGFR-mediated poly(Glu4Tyr) phosphorylation after 1 hr
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.46, ALogP 5.09, HBA 7, HBD 2, PSA 103.83, QED 0.41
Compound (SMILES): CC(C)S(=O)(=O)NC1Cc2ccc(-c3ccsc3)cc2C1
InChIKey: XJNIQOCLXHHARK-UHFFFAOYSA-N
Target: Glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42262
Assay: Inhibition of human recombinant GluR2
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 321.47, ALogP 3.21, HBA 3, HBD 1, PSA 46.17, QED 0.94
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2ccccc2c1=O
InChIKey: HLMKBCUKQMBYDR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 446.58, ALogP 2.96, HBA 8, HBD 1, PSA 80.28, QED 0.21
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: OJNSMLDRVFFVJN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 450.61, ALogP 2.69, HBA 8, HBD 1, PSA 80.28, QED 0.27
Compound (SMILES): Nn1c(CCCCN2CCN(c3nc4ccccc4cc3O)CC2)nc2c(c1=O)CCCC2
InChIKey: DQFJTXJCMDYWKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 = 52.6 nM (pChEMBL 7.28000020980835)
Descriptors: MW 448.57, ALogP 2.23, HBA 8, HBD 2, PSA 100.51, QED 0.44
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4cc(O)ccc4n3)CC2)nc2c(c1=O)CCCC2
InChIKey: QCJPMOOSRAYGGE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 59.3 nM (pChEMBL 7.230000019073486)
Descriptors: MW 448.57, ALogP 2.23, HBA 8, HBD 2, PSA 100.51, QED 0.44
Compound (SMILES): Cc1ccc(S(=O)(=O)c2n[nH]c3cc(N4CCNCC4)ccc23)cc1
InChIKey: HACUZCXCVMCHQD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 356.45, ALogP 2.11, HBA 5, HBD 2, PSA 78.09, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)c2n[nH]c3cc(N4CCNCC4)ccc23)cc1
InChIKey: OLZQQVBWGYEYMU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 372.45, ALogP 1.81, HBA 6, HBD 2, PSA 87.32, QED 0.73
Compound (SMILES): CC(C)(C)C(=O)Nc1cccc(-c2nc3ccccc3[nH]2)c1
InChIKey: ZAEVANXDHBMHPF-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 293.37, ALogP 4.21, HBA 2, HBD 2, PSA 57.78, QED 0.74
Compound (SMILES): COc1ccc(NC(=O)C2=C(C)Nc3nc4ccccc4n3C2c2ccco2)cc1
InChIKey: BARXEXSWTASXNE-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of human full-length Eg5 ATPase activity expressed in Escherichia coli assessed as release of inorganic phosphate after 30 mins
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 400.44, ALogP 4.57, HBA 6, HBD 2, PSA 81.32, QED 0.52
Compound (SMILES): CC1=C(C(=O)Nc2ccc([N+](=O)[O-])cc2)C(c2ccco2)n2c(nc3ccccc32)N1
InChIKey: OEKPLWPNYNEVON-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 415.41, ALogP 4.47, HBA 7, HBD 2, PSA 115.23, QED 0.38
Compound (SMILES): COc1ccc(-c2cnc(N)c(N3CCC(C(=O)O)CC3)n2)cc1
InChIKey: IXLREPJHNNTDIX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 19800 nM (pChEMBL 4.699999809265137)
Descriptors: MW 328.37, ALogP 2.04, HBA 6, HBD 2, PSA 101.57, QED 0.89
Compound (SMILES): Nc1ncc(-c2ccccc2)nc1N1CCC(C(=O)O)CC1
InChIKey: GIKALQCSWXBJIR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Nek2 (SINGLE PROTEIN), Homo sapiens
UniProt: P51955
Assay: Inhibition of NEK2 by microfluidic assay
Measurement: IC50 = 7800 nM (pChEMBL 5.110000133514404)
Descriptors: MW 298.35, ALogP 2.03, HBA 5, HBD 2, PSA 92.34, QED 0.9
Compound (SMILES): COc1ccc(C(=O)Nc2ccc(S(=O)(=O)Nc3cc(F)c(O)c(F)c3)cc2)cc1
InChIKey: NGIJPEVBGICFFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 434.42, ALogP 3.73, HBA 5, HBD 3, PSA 104.73, QED 0.51
Compound (SMILES): CCNC(=O)Nc1ccc(S(=O)(=O)Nc2cc(F)c(O)c(F)c2)cc1
InChIKey: RJUBFOQLBWMFNX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of Fischer-344 rat lens ALR2 by least-square analysis
Measurement: IC50 = 37800 nM (pChEMBL 4.420000076293945)
Descriptors: MW 371.37, ALogP 2.61, HBA 4, HBD 4, PSA 107.53, QED 0.61
Compound (SMILES): CCc1nc2c(=O)n(C(C)c3ccccc3)nc(C)c2c2cc(-c3ccccc3)nn12
InChIKey: IXWIEUSCMKPOBF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 2385 nM (pChEMBL 5.619999885559082)
Descriptors: MW 409.49, ALogP 4.59, HBA 6, HBD 0, PSA 65.08, QED 0.44
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccccc3)c2c2cc(-c3ccccc3)nn12
InChIKey: MZFDFSJUAOUGBY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO-A1 cells after 60 mins
Measurement: Ki = 1595 nM (pChEMBL 5.800000190734863)
Descriptors: MW 443.51, ALogP 5.13, HBA 6, HBD 0, PSA 65.08, QED 0.38
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(Cl)c1OC(C)=O
InChIKey: MDTKFBAQRAAEGA-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 205 nM (pChEMBL 6.690000057220459)
Descriptors: MW 403.91, ALogP 4.43, HBA 4, HBD 1, PSA 64.63, QED 0.57
Compound (SMILES): COc1cc(CC(=O)NCc2ccc(C(C)(C)C)cc2)cc(Br)c1OC(C)=O
InChIKey: IOZDPVNLAUGBPC-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 448.36, ALogP 4.54, HBA 4, HBD 1, PSA 64.63, QED 0.52
Compound (SMILES): CC(C)(C)C(=O)OCC(CNC(=O)Cc1cc(Br)c(N)c(Br)c1)Cc1ccc(C(C)(C)C)cc1
InChIKey: RPJVAQLXHXMPQL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 11.3 nM (pChEMBL 7.949999809265137)
Descriptors: MW 596.4, ALogP 6.2, HBA 4, HBD 2, PSA 81.42, QED 0.28
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O
InChIKey: QYNLOOMMZLFTMW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Displacement of [3H]RTX from rat TRPV1 expressed in CHO cells
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 546.73, ALogP 4.47, HBA 6, HBD 2, PSA 110.8, QED 0.4
Compound (SMILES): Cc1c2c(=O)n(-c3nc4ccccc4s3)[nH]c2cc(=O)n1N1CCOCC1
InChIKey: WUKFZNWYWGZKRP-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 1208 nM (pChEMBL 5.920000076293945)
Descriptors: MW 383.43, ALogP 1.37, HBA 8, HBD 1, PSA 85.15, QED 0.57
Compound (SMILES): Cc1c2c(=O)n(-c3ccc(F)cc3)[nH]c2cc(=O)n1Cc1ccccc1
InChIKey: AERIONKKSUDYPZ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 878 nM (pChEMBL 6.059999942779541)
Descriptors: MW 349.37, ALogP 2.98, HBA 4, HBD 1, PSA 59.79, QED 0.62
Compound (SMILES): Cc1c2c(=O)n(Cc3ccccc3)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: GWDCECQGWTWLNM-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 463 nM (pChEMBL 6.329999923706055)
Descriptors: MW 346.39, ALogP 2.29, HBA 5, HBD 1, PSA 72.68, QED 0.62
Compound (SMILES): Cc1c2c(=O)n(Cc3ccc(F)cc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: OIVBQOLEYJUBFJ-UHFFFAOYSA-N
Target: NADPH oxidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NPH5
Assay: Inhibition of human NOX4 overexpressed in human PMN cell membrane assessed as ROS production by cell free assay in presence of NADPH
Measurement: Ki = 342 nM (pChEMBL 6.46999979019165)
Descriptors: MW 398.83, ALogP 3.08, HBA 5, HBD 1, PSA 72.68, QED 0.57
Compound (SMILES): O=C(O)[C@@H]1CCCN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IQNSUCJNGFOYPQ-JNDNBTNTSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 377.48, ALogP 4.62, HBA 3, HBD 1, PSA 49.77, QED 0.83
Compound (SMILES): O=C(O)C1CN(C2CCC3(Cc4ccccc4Oc4ccccc43)C2)C1
InChIKey: IRGGYSVFJCBILG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.43, ALogP 3.84, HBA 3, HBD 1, PSA 49.77, QED 0.89
Compound (SMILES): CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: WFOHBTLRGCCQRY-MFTMTNFDSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: IC50 = 25700 nM (pChEMBL 4.590000152587891)
Descriptors: MW 384.41, ALogP -0.39, HBA 8, HBD 5, PSA 149.48, QED 0.2
Compound (SMILES): CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(F)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: LHWNEDABKKCTIO-XUYIYWCOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Homo sapiens
UniProt: P11217
Assay: Inhibition of glycogen phosphorylase b
Measurement: Ki = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 357.41, ALogP -0.16, HBA 6, HBD 5, PSA 106.34, QED 0.29
Compound (SMILES): CC[C@H]1O[C@@H](NC(=S)N/N=C/c2ccc(Cl)cc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIKey: YBHWHJSEADOYGU-XUYIYWCOSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit skeletal muscle glycogen phosphorylase b
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 373.86, ALogP 0.36, HBA 6, HBD 5, PSA 106.34, QED 0.29
Compound (SMILES): Oc1ccc(-c2[o+]c3cc(O)c(O)c(O)c3cc2O)cc1O
InChIKey: PWDAKBACEAGRSH-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.25, ALogP 2.61, HBA 6, HBD 6, PSA 132.68, QED 0.3
Compound (SMILES): COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)ccc1O
InChIKey: XFDQJKDGGOEYPI-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 20900 nM (pChEMBL 4.679999828338623)
Descriptors: MW 301.27, ALogP 3.21, HBA 5, HBD 4, PSA 101.45, QED 0.54
Compound (SMILES): COc1cc(-c2[o+]c3cc(O)cc(O)c3cc2O)cc(O)c1O
InChIKey: AFOLOMGWVXKIQL-UHFFFAOYSA-O
Target: ADP-ribosyl cyclase/cyclic ADP-ribose hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28907
Assay: Inhibition of human CD38 using 20 uM 1, N6-etheno NAD+ as substrate by continuous fluorimetric method
Measurement: IC50 = 39200 nM (pChEMBL 4.409999847412109)
Descriptors: MW 317.27, ALogP 2.92, HBA 6, HBD 5, PSA 121.68, QED 0.36
Compound (SMILES): Cc1cc(N)nc(C[C@H]2CNC[C@@H]2NCCNCc2ccc(Cl)cc2)c1
InChIKey: JDRSQGJWTVRNGM-LPHOPBHVSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition of mouse recombinant iNOS
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 373.93, ALogP 2.14, HBA 5, HBD 4, PSA 75, QED 0.53
Compound (SMILES): CCC(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: PIUGTHUMAUZUOD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 30978 nM (pChEMBL 4.510000228881836)
Descriptors: MW 342.3, ALogP 2.89, HBA 7, HBD 3, PSA 117.2, QED 0.38
Compound (SMILES): CCCC(=O)Oc1cc(O)cc2oc(-c3ccc(O)c(O)c3)cc(=O)c12
InChIKey: VFPNANGGTIVYEG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Agonist activity at rat DAT expressed in CHO cells
Measurement: EC50 = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 356.33, ALogP 3.28, HBA 7, HBD 3, PSA 117.2, QED 0.37
Compound (SMILES): O=C(c1ccc(-c2cccc(O)c2)s1)c1ccccc1O
InChIKey: RRJRFGJBLMAAPZ-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 945 nM (pChEMBL 6.03000020980835)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccc(O)cc2)s1
InChIKey: GVAFFKSSHRQPTB-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): O=C(c1cccc(O)c1)c1ccc(-c2ccccc2O)s1
InChIKey: AKNMJOUDCVPYQV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14061
Assay: Inhibition of human placenta 17beta-HSD1 using [2,4,6,7-3H]-estrone as substrate after 10 mins
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 296.35, ALogP 4.06, HBA 4, HBD 2, PSA 57.53, QED 0.72
Compound (SMILES): Cc1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)n[nH]c2=S)c(C)c1
InChIKey: PGDKHZPBAJYBCS-UHFFFAOYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 15 mins by indophenol method
Measurement: IC50 = 45600 nM (pChEMBL 4.340000152587891)
Descriptors: MW 326.38, ALogP 4.12, HBA 5, HBD 1, PSA 76.75, QED 0.45
Compound (SMILES): Nn1c(SCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc([N+](=O)[O-])ccc2c1=O
InChIKey: WCGCGRZZPCFDSO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 491.58, ALogP 2.87, HBA 10, HBD 1, PSA 123.42, QED 0.1