lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(CC)CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MPIKODMIUDLWKY-MYJWUSKBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.56, ALogP -0.08, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCc2nc(C)no2)c1=O
InChIKey: KSIBLECLZAACGQ-XJDOXCRVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 556.65, ALogP 2.39, HBA 11, HBD 3, PSA 169.31, QED 0.22
Compound (SMILES): CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)C(C)C
InChIKey: NHHJXCJHJPGPEF-JYEBCORGSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 620.66, ALogP 0.01, HBA 8, HBD 7, PSA 245.37, QED 0.1
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nccs2)c1=O
InChIKey: LVXZMAMJNHAXKU-ZENAZSQFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 1750 nM (pChEMBL 5.760000228881836)
Descriptors: MW 529.64, ALogP 2.73, HBA 10, HBD 3, PSA 143.28, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: ULELQXPHOSNTHT-KKFHFHRHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN(C)CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MNAXVQLJZGETJF-LBAUFKAWSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 492.54, ALogP -0.47, HBA 12, HBD 4, PSA 184.58, QED 0.23
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCN2CCCC2=O)c1=O
InChIKey: WZRDTXYFPUFFST-BGERDNNASA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 9920 nM (pChEMBL 5)
Descriptors: MW 557.67, ALogP 2.08, HBA 9, HBD 3, PSA 150.7, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCCCC1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: NJAQASWTRGUAGC-LROBGIAVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 574.68, ALogP 1.36, HBA 12, HBD 4, PSA 184.58, QED 0.25
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCc2nc(C)no2)c1=O
InChIKey: UUTWTWROPLXGDT-OYKVQYDMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 9100 nM (pChEMBL 5.039999961853027)
Descriptors: MW 542.62, ALogP 2, HBA 11, HBD 3, PSA 169.31, QED 0.26
Compound (SMILES): COc1ccc(S(C)(=O)=O)cc1CC(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)C(C)C
InChIKey: JYGKCHPWCXRSQJ-LVXARBLLSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 578.71, ALogP 2.24, HBA 8, HBD 3, PSA 155.94, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@H](C=O)CC(=O)O)n1ccnc(NCc2nonc2C)c1=O
InChIKey: BPPAKSZSGBPOEH-NUHJPDEHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 392.37, ALogP -0.34, HBA 10, HBD 3, PSA 169.31, QED 0.45
Compound (SMILES): CCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: SVQAMGNGTJSUFV-MYJWUSKBSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 506.56, ALogP -0.08, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCCOC)c1=O
InChIKey: HIBILFREOVFCHQ-OYKVQYDMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 7650 nM (pChEMBL 5.119999885559082)
Descriptors: MW 504.61, ALogP 2.1, HBA 9, HBD 3, PSA 139.62, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2cncs2)c1=O
InChIKey: MBPKVWLXSMFUMN-OYKVQYDMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 6590 nM (pChEMBL 5.179999828338623)
Descriptors: MW 529.64, ALogP 2.73, HBA 10, HBD 3, PSA 143.28, QED 0.29
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2nc(C)no2)c1=O
InChIKey: NAZSWKZWCFVHEL-ZENAZSQFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 6420 nM (pChEMBL 5.190000057220459)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1C2CCC1CC2)n1ccnc(NCc2nonc2C)c1=O
InChIKey: YDWMZYBWKLFQKO-RFSHTEQGSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 530.59, ALogP 0.2, HBA 12, HBD 4, PSA 184.58, QED 0.26
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)c1ncc(-c2ccccc2)o1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: NCCIOJYCWRHZMY-ATNAJCNCSA-N
Target: Caspase-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29466
Assay: Inhibitory concentration against recombinant human caspase-1 in neuronal precursor (NT2) cells
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 535.52, ALogP 2, HBA 12, HBD 3, PSA 195.34, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCOC)c1=O
InChIKey: SDUIHZXGXLYNPJ-ZENAZSQFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 490.58, ALogP 1.71, HBA 9, HBD 3, PSA 139.62, QED 0.32
Compound (SMILES): CCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: CSEDBYKWGJUWMQ-ATNAJCNCSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 520.59, ALogP 0.31, HBA 12, HBD 4, PSA 184.58, QED 0.21
Compound (SMILES): CC1(C)C[C@@H](O)CN(S(=O)(=O)c2ccc(OCc3ccc(Cl)cc3Cl)cc2)[C@H]1C(=O)NO
InChIKey: GBGAKFWYCGVPHY-BEFAXECRSA-N
Target: A disintegrin and metalloproteinase with thrombospondin motifs 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O75173
Assay: Inhibition of human recombinant aggrecanase 1 after 150 mins by fluorescence plate reader
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 503.4, ALogP 3.23, HBA 6, HBD 3, PSA 116.17, QED 0.41
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: MDRQEFUKIMUQFX-AIBWNMTMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 7380 nM (pChEMBL 5.130000114440918)
Descriptors: MW 566.62, ALogP 0.63, HBA 12, HBD 4, PSA 184.58, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCc2noc(C)n2)c1=O
InChIKey: VBXOCZFAWPHIJQ-ZENAZSQFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 7560 nM (pChEMBL 5.119999885559082)
Descriptors: MW 528.59, ALogP 1.96, HBA 11, HBD 3, PSA 169.31, QED 0.28
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(C)=O)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: SHHIOGGLCRQOHT-CFMCSPIPSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 462.51, ALogP 1.34, HBA 10, HBD 3, PSA 169.31, QED 0.47
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(NCCn2cccn2)c1=O
InChIKey: WPBCCSIRQOJBIN-XJDOXCRVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 2260 nM (pChEMBL 5.650000095367432)
Descriptors: MW 526.62, ALogP 1.97, HBA 10, HBD 3, PSA 148.21, QED 0.27
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1)n1ccnc(Nc2ccc3sc(C)nc3c2)c1=O
InChIKey: SCZQZYJOIBQIGS-AIBWNMTMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 579.7, ALogP 4.32, HBA 10, HBD 3, PSA 143.28, QED 0.21
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1Cc2ccccc2C1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: HDXDXAKYCMKPSF-ZQRQZVKFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 4290 nM (pChEMBL 5.369999885559082)
Descriptors: MW 552.59, ALogP 0.59, HBA 12, HBD 4, PSA 184.58, QED 0.22
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CNCN1CCC(Cc2ccccc2)CC1)n1ccnc(NCc2nonc2C)c1=O
InChIKey: UWYWIWOJPZFFAT-LFQPHHBNSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 6020 nM (pChEMBL 5.21999979019165)
Descriptors: MW 608.7, ALogP 1.53, HBA 12, HBD 4, PSA 184.58, QED 0.18
Compound (SMILES): CCC(C(=O)N[C@@H](CC(=O)O)C(=O)CCCc1ccccc1)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: YSDNTHYUFYFOEN-AIBWNMTMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 5280 nM (pChEMBL 5.28000020980835)
Descriptors: MW 566.66, ALogP 3.35, HBA 10, HBD 3, PSA 169.31, QED 0.26
Compound (SMILES): COC(=O)c1ccc(Oc2ccc(N3C(=O)CCC34C(=O)NC(=O)NC4=O)cc2)cc1
InChIKey: RAGDORVOHODYFH-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 423.38, ALogP 1.5, HBA 7, HBD 2, PSA 131.11, QED 0.56
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: GQDJBEWJIKPEQS-LROBGIAVSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP 1.09, HBA 12, HBD 4, PSA 184.58, QED 0.14
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(C(=O)O)cc3)cc2)C(=O)N1
InChIKey: JGGFVHVZVBWBKF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 409.35, ALogP 1.41, HBA 6, HBD 3, PSA 142.11, QED 0.65
Compound (SMILES): COc1ccc(-c2cc(=S)ss2)cc1
InChIKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.37, ALogP 4.21, HBA 4, HBD 0, PSA 9.23, QED 0.57
Compound (SMILES): Cc1c(-c2cnccn2)ssc1=S
InChIKey: CKNAQFVBEHDJQV-UHFFFAOYSA-N
Target: Replicase polyprotein 1ab (SINGLE PROTEIN), Middle East respiratory syndrome-related coronavirus (isolate UnitedKingdom/H123990006/2012) (Betacoronavirus England 1) (Humancoronavirus EMC)
UniProt: K9N7C7
Assay: MERS_3CL Pro protease inhibition IC50  by FRET kind of response from peptide substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.35, ALogP 3.3, HBA 5, HBD 0, PSA 25.78, QED 0.55
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Oc4ccccc4)cc3)cc2)C(=O)N1
InChIKey: WKXRIMLOWDOHMN-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 457.44, ALogP 3.5, HBA 6, HBD 2, PSA 114.04, QED 0.57
Compound (SMILES): CN(C)C(=O)N1CCn2cc(C3=C(c4cnc5ccccn45)C(=O)NC3=O)c3cccc(c32)C1
InChIKey: BMXGRFBSHSEZOP-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 phosphorylation in human SY5Y cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 454.49, ALogP 2.35, HBA 6, HBD 1, PSA 91.95, QED 0.47
Compound (SMILES): CCC1CC(=O)N(c2ccc(Oc3ccccc3)cc2)C12C(=O)NC(=O)NC2=O
InChIKey: QBWALRVIJDSECI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 393.4, ALogP 2.35, HBA 5, HBD 2, PSA 104.81, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(Br)cc1
InChIKey: STYQHICBPYRHQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Cryptococcus neoformans
UniProt: Q3I4V7
Assay: Inhibition of Cryptococcus neoformans Can2 preincubated for 15 mins measured for 10 to 100 sec by stopped-flow method
Measurement: Ki = 612 nM (pChEMBL 6.210000038146973)
Descriptors: MW 236.09, ALogP 1.1, HBA 2, HBD 1, PSA 60.16, QED 0.79
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCCCC1)CC2
InChIKey: HHSIUHRARDLCPM-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of Glycogen synthase kinase-3 beta dependent Tau protein serine-396 phosphorylation in human SY5Y cells
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 494.56, ALogP 3.28, HBA 6, HBD 1, PSA 91.95, QED 0.43
Compound (SMILES): S=c1ccss1
InChIKey: LZENMJMJWQSSNJ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 134.25, ALogP 2.54, HBA 3, HBD 0, PSA 0, QED 0.39
Compound (SMILES): O=C1NC(=O)C(c2cnc3ccccn23)=C1c1cn2c3c(cccc13)CN(C(=O)N1CCOCC1)CC2
InChIKey: INJUVNWOFHYUIN-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: MAPK12
Measurement: Ki > 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 496.53, ALogP 2.12, HBA 7, HBD 1, PSA 101.18, QED 0.43
Compound (SMILES): CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: GGRODTCKLDDOBP-KKFHFHRHSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 534.62, ALogP 0.7, HBA 12, HBD 4, PSA 184.58, QED 0.16
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCNC(=O)CS)cc1
InChIKey: SGOHSANPZHQNKM-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 323.46, ALogP 1.7, HBA 4, HBD 3, PSA 61.44, QED 0.48
Compound (SMILES): CCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: QGMITEXASAKMNV-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 561.68, ALogP 2.45, HBA 11, HBD 3, PSA 172.55, QED 0.26
Compound (SMILES): CN(C)CC1CCc2cc(NC(=O)c3ccc(-c4ccc(F)cc4)cc3)ccc2C1
InChIKey: GXAQELJVODWLDD-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition of Melanin-concentrating hormone 1 receptor expressed in CHO cells
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 402.51, ALogP 5.41, HBA 2, HBD 1, PSA 32.34, QED 0.62
Compound (SMILES): CCCCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1ccnc(NCc2nonc2C)c1=O
InChIKey: UCOGGEXRPKAPHO-AIBWNMTMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 576.7, ALogP 1.87, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(CC)nc(NCc2nonc2C)c1=O
InChIKey: QFAGZHXWKDBXGQ-AIBWNMTMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 9540 nM (pChEMBL 5.019999980926514)
Descriptors: MW 576.7, ALogP 1.65, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: TVKGACNFKXXAEF-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 365.35, ALogP 1.71, HBA 5, HBD 2, PSA 104.81, QED 0.81
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)C)nc(NCc2nonc2C)c1=O
InChIKey: QAFBFHNIUINEJN-AJZOCDQUSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 9040 nM (pChEMBL 5.039999961853027)
Descriptors: MW 590.73, ALogP 2.21, HBA 12, HBD 4, PSA 184.58, QED 0.13
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: SFDIMTVHWVLTIP-AIBWNMTMSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 6480 nM (pChEMBL 5.190000057220459)
Descriptors: MW 604.75, ALogP 2.38, HBA 12, HBD 4, PSA 184.58, QED 0.14
Compound (SMILES): NS(=O)(=O)c1nnc(-c2ccccc2Cl)s1
InChIKey: PZVGOWIIHCUHAO-UHFFFAOYSA-N
Target: Carbonic anhydrase (SINGLE PROTEIN), Helicobacter pylori (strain ATCC 700392 / 26695) (Campylobacterpylori)
UniProt: O24855
Assay: Inhibition of Helicobacter pylori recombinant CA
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 275.74, ALogP 1.51, HBA 5, HBD 1, PSA 85.94, QED 0.9
Compound (SMILES): CCCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(CC)CC)nc(NCc2nonc2C)c1=O
InChIKey: MTGSTDMYYFQKEE-OWJIYDKWSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 632.81, ALogP 3.16, HBA 12, HBD 4, PSA 184.58, QED 0.11
Compound (SMILES): CCCCCN(C)CNCC(=O)[C@H](CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O
InChIKey: CKRCPAGGKUFVIT-ZQRQZVKFSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against recombinant human caspase-8 in neuronal precursor (NT2) cells
Measurement: IC50 = 5950 nM (pChEMBL 5.21999979019165)
Descriptors: MW 590.73, ALogP 1.99, HBA 12, HBD 4, PSA 184.58, QED 0.15
Compound (SMILES): O=C1NC(=O)C2(CCC(=O)N2c2ccc(Oc3ccc(Cl)cc3)cc2)C(=O)N1
InChIKey: FKICHBNUXJBKPB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of matrix metalloprotease-3
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 399.79, ALogP 2.36, HBA 5, HBD 2, PSA 104.81, QED 0.77
Compound (SMILES): CCCCCCN(C)CC(=O)C(CC(=O)O)NC(=O)C(CC)n1cc(C(C)(C)C)nc(NCc2nonc2C)c1=O.Cl
InChIKey: KHVUJWBFJSFHTC-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory concentration against recombinant human caspase-3 in neuronal precursor (NT2) cells
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 575.71, ALogP 2.84, HBA 11, HBD 3, PSA 172.55, QED 0.24
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3F)[C@@H]1C2
InChIKey: RSFYCYALEFGUNU-VNQPRFMTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC1=CC[C@@H]2C[C@H]1[C@H](c1ccc(O)cc1)OC2(C)C
InChIKey: BBZPJHFECDCNGT-BMFZPTHFSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 258.36, ALogP 4.21, HBA 2, HBD 1, PSA 29.46, QED 0.76
Compound (SMILES): CC(C)ON([C@H](CCNC(=O)OCc1ccccc1)C(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PKVXJRTWUNPBJP-RUZDIDTESA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 541.63, ALogP 3.87, HBA 7, HBD 3, PSA 134.27, QED 0.23
Compound (SMILES): O=C(CS)NCCCCCC(=O)Nc1cccc2cccnc12
InChIKey: KQBNGYXGCIUPHR-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 331.44, ALogP 2.78, HBA 4, HBD 3, PSA 71.09, QED 0.51
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3)[C@@H]1C2
InChIKey: XXIFNRNIQJKFLP-OWCLPIDISA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 260.33, ALogP 2.8, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): CCC(CC)C(=O)Nc1sc2c(c1C#N)CCC(N(C)C1CCCc3ccccc31)C2
InChIKey: FRZRQGVRAANXRI-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of glucagon induced cAMP accumulation in human glucagon receptor transfected CHO cells
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 435.64, ALogP 5.86, HBA 4, HBD 1, PSA 56.13, QED 0.62
Compound (SMILES): COc1ccc2c(c1)CCNCC2C
InChIKey: AMIACDDVTGCQRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC(C)ON(CC(=O)NO)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: PHGLPDURIUEELR-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of MMP13
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 364.42, ALogP 2.19, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): Nc1nc(-c2ccccc2)c2c(n1)-c1ccccc1C2=O
InChIKey: UVUYDEPVVFJIAY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from A1 adenosine receptor (unknown origin) expressed in CHO cell membrane incubated for 60 mins at room temperature by NXT microplate scintillation counter analysis
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 273.3, ALogP 2.94, HBA 4, HBD 1, PSA 68.87, QED 0.58
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)c(F)c3)[C@@H]1C2
InChIKey: DIPQTUAUGROOHV-UHOFOFEASA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 278.32, ALogP 2.94, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): COc1cc2c(cc1Cl)C(C)CNCC2
InChIKey: SJJIKXOJEDKQRJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 225.72, ALogP 2.6, HBA 2, HBD 1, PSA 21.26, QED 0.79
Compound (SMILES): CC(C)ON(C(C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCNC(=O)CS)cc1
InChIKey: DZDWFEQPDJSYRZ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 8780 nM (pChEMBL 5.059999942779541)
Descriptors: MW 295.41, ALogP 0.92, HBA 4, HBD 3, PSA 61.44, QED 0.52
Compound (SMILES): O=C(CS)NCCCCCCNC(=O)Nc1ccccc1
InChIKey: ZOONFWOWCXQYQQ-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 309.44, ALogP 2.41, HBA 3, HBD 4, PSA 70.23, QED 0.42
Compound (SMILES): CC1=CC[C@@]2(CO)CO[C@@H](c3ccc(O)cc3Cl)[C@@H]1C2
InChIKey: KRAYIMNKVKRAKX-VNQPRFMTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: In vitro agonist activity for estrogen receptor beta expressed in COS-1 cells
Measurement: EC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 294.78, ALogP 3.45, HBA 3, HBD 2, PSA 49.69, QED 0.82
Compound (SMILES): CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: DGZZVIWCMGVHGV-LJQANCHMSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human matrix metalloprotease-1
Measurement: IC50 = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 406.5, ALogP 3.21, HBA 5, HBD 2, PSA 95.94, QED 0.52
Compound (SMILES): CN(C)c1ccc(C(=O)NCCCCCCNC(=O)CS)cc1
InChIKey: NGLUZLJLVYSKLA-UHFFFAOYSA-N
Target: Polyamine deacetylase HDAC10 (SINGLE PROTEIN), Homo sapiens
UniProt: Q969S8
Assay: Inhibition of His-tagged HDAC10 expressed in Sf9 cells by fluorescence-based assay
Measurement: IC50 = 3430 nM (pChEMBL 5.460000038146973)
Descriptors: MW 337.49, ALogP 2.09, HBA 4, HBD 3, PSA 61.44, QED 0.45
Compound (SMILES): CC1CNCCc2c(Cl)cc(Cl)cc21
InChIKey: LVDZEHWRCDOGFA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(Cl)c(Cl)cc21
InChIKey: KTCVEIAEKPSBCJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): CC1CNCCc2cc(F)c(Cl)cc21
InChIKey: AELPHXGUKIVCSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Effective concentration towards 5-hydroxytryptamine 2C receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): CC1CNCCc2ccc(Cl)c(F)c21
InChIKey: LSYBMYCVSJZAMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 213.68, ALogP 2.73, HBA 1, HBD 1, PSA 12.03, QED 0.7
Compound (SMILES): Clc1ccc2c(c1)CCNCC2
InChIKey: ZJIUEDYXZUIMNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 181.67, ALogP 2.03, HBA 1, HBD 1, PSA 12.03, QED 0.65
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as calcium flux by FLIPR assay
Measurement: EC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2c(Cl)cccc21
InChIKey: HMGASYPJYKHVCW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cc(Cl)ccc21
InChIKey: PDZGZUADJGRISH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2cccc(Cl)c21
InChIKey: MSXFEKRSKBQMGJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(F)cc21
InChIKey: TXVNTTRQUFIPMP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human 5HT2B receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 179.24, ALogP 2.07, HBA 1, HBD 1, PSA 12.03, QED 0.64
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)cc21
InChIKey: XTTZERNUQAFMOF-MRVPVSSYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 195.69, ALogP 2.59, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): CC1CNCCc2ccc(Br)cc21
InChIKey: KRBZRTWDEJCQIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 240.14, ALogP 2.7, HBA 1, HBD 1, PSA 12.03, QED 0.73
Compound (SMILES): CC1CNCCc2ccc(C(F)(F)F)cc21
InChIKey: GBYLNYMTYZRQLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 229.24, ALogP 2.95, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-ZETCQYMHSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): C[C@@H]1CNCCc2ccc(Cl)c(Cl)c21
InChIKey: VUYGFWKOVMRUIC-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human 5HT2A receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 230.14, ALogP 3.24, HBA 1, HBD 1, PSA 12.03, QED 0.72
Compound (SMILES): COc1ccc2c(c1)C(C)CNCC2
InChIKey: VCCXGIDBLWAVNF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human 5HT2C receptor expressed in HEK293 cells assessed as intracellular IP3 accumulation
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 191.27, ALogP 1.94, HBA 2, HBD 1, PSA 21.26, QED 0.73
Compound (SMILES): CC1CNCCc2ccccc21
InChIKey: ZRPYKXHZFPGPRZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Effective concentration towards 5-hydroxytryptamine 2A receptors transfected in HEK293 cells was determined by measuring [3H]phosphoinositol release
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 161.25, ALogP 1.94, HBA 1, HBD 1, PSA 12.03, QED 0.61
Compound (SMILES): O=C(c1ccc2ncccc2c1)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIKey: BKSRLDUBSLBPQQ-OFNKIYASSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Macaca mulatta
UniProt: P56483
Assay: In vitro binding affinity against monkey CC chemokine receptor 3
Measurement: Ki = 7.2 nM (pChEMBL 8.140000343322754)
Descriptors: MW 512.48, ALogP 5.32, HBA 4, HBD 1, PSA 56.67, QED 0.5
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: NJTITWJIQQDCQO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.52 nM (pChEMBL 9.279999732971191)
Descriptors: MW 336.44, ALogP 5.38, HBA 4, HBD 0, PSA 55.99, QED 0.37
Compound (SMILES): CC(C)[C@H](OC(=O)Nc1ccccc1)C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: VADGDBPFZAUONM-CVRLYYSRSA-N
Target: Caspase-8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14790
Assay: Inhibitory concentration against Caspase-8
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.36, ALogP 1.76, HBA 5, HBD 3, PSA 121.8, QED 0.61
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nc2ncccc2o1
InChIKey: GXQAETSBOHYOSV-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O08914
Assay: Inhibitor affinity towards enzymes of class serine hydrolase was determined using biotin or fluorescent as radioligand (FP-biotin or FP-Rh)
Measurement: Ki = 0.39 nM (pChEMBL 9.40999984741211)
Descriptors: MW 322.41, ALogP 4.99, HBA 4, HBD 0, PSA 55.99, QED 0.41
Compound (SMILES): Nc1ccccc1SC[C@@H]1CO[C@@](CCc2ccc(Cl)cc2)(Cn2ccnc2)O1
InChIKey: WOBSVVYLPWQEIY-SIKLNZKXSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): Nc1cccc(SC[C@@H]2CO[C@@](CCc3ccc(Cl)cc3)(Cn3ccnc3)O2)c1
InChIKey: DQRVOOHZRJYBIQ-RBBKRZOGSA-N
Target: Heme oxygenase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23711
Assay: Inhibition of heme oxygenase-2 in Sprague-Dawley rat brain microsomal fraction assessed as carbon monoxide formation by gas chromatography
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 429.97, ALogP 4.66, HBA 6, HBD 1, PSA 62.3, QED 0.42
Compound (SMILES): CC(C)N1CCN(c2ccc(C(=O)c3c(-c4ccc(O)cc4)sc4cc(O)ccc34)cc2)CC1
InChIKey: LQEOPHGPHCWOAC-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 472.61, ALogP 5.74, HBA 6, HBD 2, PSA 64.01, QED 0.36
Compound (SMILES): CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1ccc(N)cc1
InChIKey: WPMLSGGBESQETR-LJAQVGFWSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory concentration against renin
Measurement: IC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 579.72, ALogP 5.08, HBA 6, HBD 3, PSA 139.03, QED 0.19
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/Nc2c(F)c(F)c(F)c(F)c2F)cc1
InChIKey: VPQCNGWOFGWYOE-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory constant against human Carbonic anhydrase I
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 412.37, ALogP 2.75, HBA 4, HBD 4, PSA 96.58, QED 0.12
Compound (SMILES): O=C(c1ccc(N2CCN(C(=O)c3ccc(Cl)cc3)CC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12
InChIKey: QYZVZGPAIPNEDN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 569.08, ALogP 6.83, HBA 6, HBD 2, PSA 81.08, QED 0.23
Compound (SMILES): c1ccc2c(c1)SCc1c-2[nH]c2ccccc12
InChIKey: ZGOOPZVQMLHPFM-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 237.33, ALogP 4.44, HBA 1, HBD 1, PSA 15.79, QED 0.61
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccccc3)[nH]c3ccccc23)cc1
InChIKey: RSQSXYQWUKFWHP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory concentration against human platelet-derived 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 446.62, ALogP 6.09, HBA 2, HBD 2, PSA 61.96, QED 0.29
Compound (SMILES): CC1=C(CC/C(C)=C/CC/C(C)=C/Cc2cc(O)ccc2O)C(C)(C)CCC1
InChIKey: KUTRNQZRJBENDY-ZQYJZOSASA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibition of human platelet N-terminal His6-tagged 12-lipoxygenase by UV-vis spectrometry
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 382.59, ALogP 7.62, HBA 2, HBD 2, PSA 40.46, QED 0.36
Compound (SMILES): O=C(CCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: MKKVICQMAQSORB-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 349.43, ALogP 4.9, HBA 5, HBD 0, PSA 68.88, QED 0.38
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCCc2c[nH]c3ccccc23)cc1
InChIKey: IWUZBEMTCWTZBF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory concentration against human platelet-derived 12-lipoxygenase
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 384.55, ALogP 4.81, HBA 2, HBD 2, PSA 61.96, QED 0.49
Compound (SMILES): CN(C)CC/N=C(/S)Nc1ccc(S(N)(=O)=O)cc1
InChIKey: SGYDCWZOMUMRHB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Anopheles gambiae
UniProt: Q869C3
Assay: Inhibition of recombinant full length Anopheles gambiae AChE1 expressed in baculovirus-infected Sf9 insect cells using acetylthiocholine iodide as substrate measured over 60 secs by Ellman's method
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 302.43, ALogP 0.59, HBA 4, HBD 3, PSA 87.79, QED 0.42
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccc2)o1
InChIKey: KQOAVQQLKUEDNB-KTKRTIGZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 410.6, ALogP 7.96, HBA 4, HBD 0, PSA 55.99, QED 0.15
Compound (SMILES): O=C(CCCCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: XVAJXVDVOFTPGR-UHFFFAOYSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 363.46, ALogP 5.29, HBA 5, HBD 0, PSA 68.88, QED 0.34
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3ccc(OC)cc3)[nH]c3ccccc23)cc1
InChIKey: QPPGBQZMRXYHGF-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against human 5-lipoxygenase
Measurement: IC50 = 8900 nM (pChEMBL 5.050000190734863)
Descriptors: MW 476.64, ALogP 6.1, HBA 3, HBD 2, PSA 71.19, QED 0.26
Compound (SMILES): CCCCCCCC/C=C\CCCCCCCC(=O)c1nnc(-c2ccccn2)o1
InChIKey: SUSLQAWJWPTQHX-KTKRTIGZSA-N
Target: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibitory concentration of triacylgylcerol hydrolase using FP-Rh radioligand
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.59, ALogP 7.35, HBA 5, HBD 0, PSA 68.88, QED 0.15
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccc2)o1
InChIKey: HQZDZQUKZOMFPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of rat FAAH expressed in Escherichia coli at pH 9.0
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 334.42, ALogP 5.11, HBA 4, HBD 0, PSA 55.99, QED 0.4
Compound (SMILES): CCCCCc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: NAGWGZLQLARBPK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory concentration against human platelet-derived 12-lipoxygenase
Measurement: IC50 > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 486.64, ALogP 6.83, HBA 3, HBD 2, PSA 75.1, QED 0.21
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCc2c(-c3cc4ccccc4o3)[nH]c3ccccc23)cc1
InChIKey: YCHUPXVBZHHWIT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid lipoxygenase ALOX12 (SINGLE PROTEIN), Homo sapiens
UniProt: P18054
Assay: Inhibitory concentration against human platelet-derived 12-lipoxygenase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 430.53, ALogP 5.41, HBA 3, HBD 2, PSA 75.1, QED 0.38
Compound (SMILES): O=C(CCCCCCc1ccccc1)c1nnc(-c2ccccn2)o1
InChIKey: BYQFWIOGPFHXFV-UHFFFAOYSA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of KIAA1363 hydrolase
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 335.41, ALogP 4.51, HBA 5, HBD 0, PSA 68.88, QED 0.42
Compound (SMILES): O=Cc1ccc(-c2cccnc2)o1
InChIKey: UAFODGXPXFMOJK-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of human CYP2C9 assessed as reduction in specific vivid-blue substrate O-dealkylation by modified PanVera vivid assay protocol based method
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 173.17, ALogP 2.15, HBA 3, HBD 0, PSA 43.1, QED 0.65
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CCCCC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: TZIDXYRBHBHFBV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1b expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 477.66, ALogP 3.59, HBA 9, HBD 1, PSA 93.81, QED 0.45
Compound (SMILES): c1ccc(CC2CCN(CC3CCc4ccccc4O3)CC2)cc1
InChIKey: XIEPNNMDKPLLAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against Dopamine receptor D2
Measurement: Ki = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 321.46, ALogP 4.33, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): c1ccc(CC2CCN(CC3COc4ccccc4O3)CC2)cc1
InChIKey: RSDAEFPWFADGBB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibitory constant against Dopamine receptor D2
Measurement: Ki = 3.61 nM (pChEMBL 8.4399995803833)
Descriptors: MW 323.44, ALogP 3.78, HBA 3, HBD 0, PSA 21.7, QED 0.85
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
InChIKey: WLZJELZXDHZVLY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Equilibrium dissociation constant was evaluated by radio-receptor binding assays using [3H]prazosin to label cloned human alpha 1b expressed in CHO cells
Measurement: Ki = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 435.58, ALogP 2.42, HBA 9, HBD 1, PSA 93.81, QED 0.71