lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCN(CCCCNC1=CC(=O)C(NCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: IHFVYVHVDULYKF-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 13.6 nM (pChEMBL 7.869999885559082)
Descriptors: MW 576.78, ALogP 4.71, HBA 8, HBD 2, PSA 83.14, QED 0.17
Compound (SMILES): CCN(CCCCCNC1=CC(=O)C(NCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: QBDPPJAQPGYPIJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 2.36 nM (pChEMBL 8.630000114440918)
Descriptors: MW 604.84, ALogP 5.49, HBA 8, HBD 2, PSA 83.14, QED 0.13
Compound (SMILES): CCN(CCCCCCCNC1=CC(=O)C(NCCCCCCCN(CC)Cc2ccccc2OC)=CC1=O)Cc1ccccc1OC
InChIKey: YEHMYNHJNYGLSL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 7.79 nM (pChEMBL 8.109999656677246)
Descriptors: MW 660.94, ALogP 7.05, HBA 8, HBD 2, PSA 83.14, QED 0.08
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)CCc2ccccc2OC)=CC1=O)CCc1ccccc1OC
InChIKey: RDLNLBPKLFQKGQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 660.94, ALogP 6.35, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(Cc1ccccc1OC)C(=O)CCCCCNC1=CC(=O)C(NCCCCCC(=O)N(CC)Cc2ccccc2OC)=CC1=O
InChIKey: UBHITUMPFQFJNN-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 660.86, ALogP 5.32, HBA 8, HBD 2, PSA 117.28, QED 0.13
Compound (SMILES): COc1ccccc1CNCCCCCCNC1=CC(=O)C(NCCCCCCNCc2ccccc2OC)=CC1=O
InChIKey: WGCPPVBZEQSYPG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 576.78, ALogP 4.8, HBA 8, HBD 4, PSA 100.72, QED 0.12
Compound (SMILES): COc1ccccc1CN(C)CCCCCCNC1=CC(=O)C(NCCCCCCN(C)Cc2ccccc2OC)=CC1=O
InChIKey: MMZMCKHUJWUWHI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 77.8 nM (pChEMBL 7.110000133514404)
Descriptors: MW 604.84, ALogP 5.49, HBA 8, HBD 2, PSA 83.14, QED 0.13
Compound (SMILES): COc1ccccc1CN(CCCCCCNC1=CC(=O)C(NCCCCCCN(Cc2ccccc2OC)C(C)C)=CC1=O)C(C)C
InChIKey: JLHSATALQPHQDC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 12.9 nM (pChEMBL 7.889999866485596)
Descriptors: MW 660.94, ALogP 7.04, HBA 8, HBD 2, PSA 83.14, QED 0.09
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2)=CC1=O)Cc1ccccc1
InChIKey: KBWUBMMFRHZIRD-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 73.3 nM (pChEMBL 7.130000114440918)
Descriptors: MW 572.84, ALogP 6.25, HBA 6, HBD 2, PSA 64.68, QED 0.13
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccc(OC)cc2)=CC1=O)Cc1ccc(OC)cc1
InChIKey: KJZRQUDVRXBXSS-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 51.1 nM (pChEMBL 7.289999961853027)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccc(OC)c2)=CC1=O)Cc1cccc(OC)c1
InChIKey: WDAJTWMMIMSMEW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 632.89, ALogP 6.27, HBA 8, HBD 2, PSA 83.14, QED 0.1
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2C)=CC1=O)Cc1ccccc1C
InChIKey: FJCJZHJMWARDKI-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 600.89, ALogP 6.87, HBA 6, HBD 2, PSA 64.68, QED 0.11
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2Cl)=CC1=O)Cc1ccccc1Cl
InChIKey: NDXMYEYXNUVGFB-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 593 nM (pChEMBL 6.230000019073486)
Descriptors: MW 641.73, ALogP 7.56, HBA 6, HBD 2, PSA 64.68, QED 0.1
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccc2[N+](=O)[O-])=CC1=O)Cc1ccccc1[N+](=O)[O-]
InChIKey: YKPZRVJZMVTFRH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 2310 nM (pChEMBL 5.639999866485596)
Descriptors: MW 662.83, ALogP 6.07, HBA 10, HBD 2, PSA 150.96, QED 0.06
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccco2)=CC1=O)Cc1ccco1
InChIKey: YKCMZUSFFWAFBL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 552.76, ALogP 5.44, HBA 8, HBD 2, PSA 90.96, QED 0.15
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccs2)=CC1=O)Cc1cccs1
InChIKey: HNOUEYJFOGZGJQ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 60.4 nM (pChEMBL 7.21999979019165)
Descriptors: MW 584.9, ALogP 6.37, HBA 8, HBD 2, PSA 64.68, QED 0.12
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccccn2)=CC1=O)Cc1ccccn1
InChIKey: ZQZXUEWGYNOIRY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 574.81, ALogP 5.04, HBA 8, HBD 2, PSA 90.46, QED 0.15
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2cccnc2)=CC1=O)Cc1cccnc1
InChIKey: VKEXSSDEPPNXTH-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 574.81, ALogP 5.04, HBA 8, HBD 2, PSA 90.46, QED 0.15
Compound (SMILES): CCN(CCCCCCNC1=CC(=O)C(NCCCCCCN(CC)Cc2ccncc2)=CC1=O)Cc1ccncc1
InChIKey: PBZSJALBPJPRTC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant acetylcholinesterase
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 574.81, ALogP 5.04, HBA 8, HBD 2, PSA 90.46, QED 0.15
Compound (SMILES): O=c1cc(-c2ccccc2)nc2ccccn12
InChIKey: VAKQBHALQXEEAG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 222.25, ALogP 2.36, HBA 3, HBD 0, PSA 34.37, QED 0.63
Compound (SMILES): COc1ccc(-c2cc(=O)n3ccccc3n2)cc1
InChIKey: NLFCUULYXAZPBO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 252.27, ALogP 2.37, HBA 4, HBD 0, PSA 43.6, QED 0.7
Compound (SMILES): COc1ccc(-c2cc(=O)n3ccccc3n2)cc1OC
InChIKey: NGVUTRILHWQDDM-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2.38, HBA 5, HBD 0, PSA 52.83, QED 0.74
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)nc2ccccn12
InChIKey: IPWAZFNQCNMGAO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 4560 nM (pChEMBL 5.340000152587891)
Descriptors: MW 238.25, ALogP 2.07, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)nc2ccccn12
InChIKey: SPWYSPNCDRPTFB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 254.25, ALogP 1.77, HBA 5, HBD 2, PSA 74.83, QED 0.65
Compound (SMILES): O=c1cc(-c2ccccc2)nc2cccc(O)n12
InChIKey: ICCZOAPOLKXSDV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.07, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(=O)n3c(O)cccc3n2)cc1
InChIKey: MNGKDPIZCOVQOG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 268.27, ALogP 2.08, HBA 5, HBD 1, PSA 63.83, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(=O)n3c(O)cccc3n2)cc1OC
InChIKey: GILXESBXUIWPKC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.3, ALogP 2.08, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)nc2cccc(O)n12
InChIKey: HEGTUAHEKXJZMT-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 254.25, ALogP 1.77, HBA 5, HBD 2, PSA 74.83, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)nc2cccc(O)n12
InChIKey: LWRILJHIACEYMN-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 270.24, ALogP 1.48, HBA 6, HBD 3, PSA 95.06, QED 0.58
Compound (SMILES): O=c1cc(Cc2ccccc2)nc2cccc(O)n12
InChIKey: NHDPGJYRCRJULZ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 252.27, ALogP 1.99, HBA 4, HBD 1, PSA 54.6, QED 0.76
Compound (SMILES): COc1ccc(Cc2cc(=O)n3c(O)cccc3n2)cc1
InChIKey: KMFTVLAODFFKFV-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 282.3, ALogP 2, HBA 5, HBD 1, PSA 63.83, QED 0.8
Compound (SMILES): COc1ccc(Cc2cc(=O)n3c(O)cccc3n2)cc1OC
InChIKey: KZERQBOBYVKCRQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 312.33, ALogP 2.01, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): O=c1cc(Cc2ccc(O)cc2)nc2cccc(O)n12
InChIKey: MCYZKHPHZKNHJC-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 268.27, ALogP 1.7, HBA 5, HBD 2, PSA 74.83, QED 0.74
Compound (SMILES): O=c1cc(Cc2ccc(O)c(O)c2)nc2cccc(O)n12
InChIKey: UVEXMMZNYHBCJO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 284.27, ALogP 1.4, HBA 6, HBD 3, PSA 95.06, QED 0.62
Compound (SMILES): O=c1cc(-c2ccccc2)nc2c(O)cccn12
InChIKey: IBABINYRIHLPGY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 238.25, ALogP 2.07, HBA 4, HBD 1, PSA 54.6, QED 0.71
Compound (SMILES): COc1ccc(-c2cc(=O)n3cccc(O)c3n2)cc1
InChIKey: IEZWPPCHBXRJJQ-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 268.27, ALogP 2.08, HBA 5, HBD 1, PSA 63.83, QED 0.77
Compound (SMILES): COc1ccc(-c2cc(=O)n3cccc(O)c3n2)cc1OC
InChIKey: GBKLJPHQWDJTEH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.3, ALogP 2.08, HBA 6, HBD 1, PSA 73.06, QED 0.8
Compound (SMILES): O=c1cc(-c2ccc(O)cc2)nc2c(O)cccn12
InChIKey: NNJUEUJANCOLRE-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 254.25, ALogP 1.77, HBA 5, HBD 2, PSA 74.83, QED 0.69
Compound (SMILES): O=c1cc(-c2ccc(O)c(O)c2)nc2c(O)cccn12
InChIKey: XFUKFPDRBTVTLR-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of ALR2 in Sprague-Dawley Albino rat lens
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 270.24, ALogP 1.48, HBA 6, HBD 3, PSA 95.06, QED 0.58
Compound (SMILES): Cc1c(C)c2c(c(C)c1O)CC[C@@](C)(CCC[C@@H](C)CCC[C@@H](C)CCCC(C)C)O2
InChIKey: GVJHHUAWPYXKBD-IHMCZWCLSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 430.72, ALogP 8.84, HBA 2, HBD 1, PSA 29.46, QED 0.36
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2s1
InChIKey: UUYFYCJBQNCVMV-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]NKA from human NK2 expressed in CHO-K1 cells
Measurement: Ki = 0.631 nM (pChEMBL 9.199999809265137)
Descriptors: MW 562.74, ALogP 3.51, HBA 6, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): O=C(CNC(=O)c1cc2ccccc2s1)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: ARVOGOXKCGHJBW-JOCHJYFZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 508.64, ALogP 2.2, HBA 6, HBD 3, PSA 99.77, QED 0.35
Compound (SMILES): CC(C)(NC(=O)c1cc2ccccc2s1)C(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1
InChIKey: SQYYANNTSKMXLF-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 20.89 nM (pChEMBL 7.679999828338623)
Descriptors: MW 536.7, ALogP 2.98, HBA 6, HBD 3, PSA 99.77, QED 0.33
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CC1)c1cc2ccccc2s1
InChIKey: QDYQEQAYPSILEM-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 534.68, ALogP 2.73, HBA 6, HBD 3, PSA 99.77, QED 0.33
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CC=CC1)c1cc2ccccc2s1
InChIKey: CLYMYRLHCBZXHF-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 5.495 nM (pChEMBL 8.260000228881836)
Descriptors: MW 560.72, ALogP 3.29, HBA 6, HBD 3, PSA 99.77, QED 0.25
Compound (SMILES): CN(CC(=O)N[C@H](Cc1ccccc1)C(=O)NCCCN1CCOCC1)C(=O)c1cc2ccccc2s1
InChIKey: OTHJINUYWQOBLM-HSZRJFAPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 522.67, ALogP 2.54, HBA 6, HBD 2, PSA 90.98, QED 0.38
Compound (SMILES): CN(C(=O)c1cc2ccccc2s1)C1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1
InChIKey: CQWNINTZIMKGDV-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 24.55 nM (pChEMBL 7.610000133514404)
Descriptors: MW 576.76, ALogP 3.85, HBA 6, HBD 2, PSA 90.98, QED 0.34
Compound (SMILES): CN(C(=O)c1cc2ccccc2s1)C1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCCC1
InChIKey: DNEUGVXAWSDVJO-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 10.72 nM (pChEMBL 7.96999979019165)
Descriptors: MW 590.79, ALogP 4.24, HBA 6, HBD 2, PSA 90.98, QED 0.33
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cccc(Cl)c1
InChIKey: VLSAFDFRQWIAHI-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 123.03 nM (pChEMBL 6.909999847412109)
Descriptors: MW 541.09, ALogP 2.95, HBA 5, HBD 3, PSA 99.77, QED 0.38
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc([N+](=O)[O-])cc1
InChIKey: LUELLRWATCISTE-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 91.2 nM (pChEMBL 7.039999961853027)
Descriptors: MW 551.64, ALogP 2.2, HBA 7, HBD 3, PSA 142.91, QED 0.21
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(I)cc1
InChIKey: XJWRILQRCUFJMC-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 14.79 nM (pChEMBL 7.829999923706055)
Descriptors: MW 632.54, ALogP 2.9, HBA 5, HBD 3, PSA 99.77, QED 0.26
Compound (SMILES): O=C(Nc1ccc(Br)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1
InChIKey: CGVYKEZSVVMKOG-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 600.56, ALogP 3.45, HBA 5, HBD 4, PSA 111.8, QED 0.3
Compound (SMILES): CSc1ccc(NC(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)CCCC2)cc1
InChIKey: JGINCGJWTJZBCW-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 567.76, ALogP 3.41, HBA 6, HBD 4, PSA 111.8, QED 0.23
Compound (SMILES): O=C(Nc1ccc(I)cc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1
InChIKey: FANCPGIRYUBYKX-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 9.12 nM (pChEMBL 8.039999961853027)
Descriptors: MW 647.56, ALogP 3.29, HBA 5, HBD 4, PSA 111.8, QED 0.22
Compound (SMILES): O=C(Nc1ccc(F)c(F)c1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1
InChIKey: JJDHPNRFTWTMIV-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 72.44 nM (pChEMBL 7.139999866485596)
Descriptors: MW 557.64, ALogP 2.97, HBA 5, HBD 4, PSA 111.8, QED 0.32
Compound (SMILES): Cc1cc(NC(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)CCCC2)ccc1Br
InChIKey: WIFMUCDEKGRYOX-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 614.59, ALogP 3.76, HBA 5, HBD 4, PSA 111.8, QED 0.29
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=S)Nc2ccc(I)cc2)CCCC1
InChIKey: XYBPMRHSDMWKIF-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 28.18 nM (pChEMBL 7.550000190734863)
Descriptors: MW 663.63, ALogP 3.46, HBA 5, HBD 4, PSA 94.73, QED 0.17
Compound (SMILES): O=C(NCCCN1CCOCC1)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=S)Nc2ccc(Cl)c(Cl)c2)CCCC1
InChIKey: CVURWAPIHYSXSB-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 10.96 nM (pChEMBL 7.960000038146973)
Descriptors: MW 606.62, ALogP 4.16, HBA 5, HBD 4, PSA 94.73, QED 0.23
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2o1
InChIKey: WUPBILRCQRTNRF-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 546.67, ALogP 3.04, HBA 6, HBD 3, PSA 112.91, QED 0.32
Compound (SMILES): O=C(O)c1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: SIDMXIZFPRSMBL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.85, ALogP 3.31, HBA 4, HBD 2, PSA 82.53, QED 0.74
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1cc2ccccc2[nH]1
InChIKey: SUZUBLHOGWJBEC-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 545.68, ALogP 2.78, HBA 5, HBD 4, PSA 115.56, QED 0.28
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CO)cn2)CC1
InChIKey: OLGBZTBXIBPUCI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 7.413 nM (pChEMBL 8.130000114440918)
Descriptors: MW 409.86, ALogP 3.1, HBA 4, HBD 2, PSA 65.46, QED 0.77
Compound (SMILES): Cn1c(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCCCN3CCOCC3)CCCC2)cc2ccccc21
InChIKey: YWQRQHFLRRIYLO-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 559.71, ALogP 2.79, HBA 6, HBD 3, PSA 104.7, QED 0.31
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc2ccccc2c1
InChIKey: FKLLTKQRAVLCLW-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 2.138 nM (pChEMBL 8.670000076293945)
Descriptors: MW 556.71, ALogP 3.45, HBA 5, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(CF)cn2)CC1
InChIKey: XPMHHHJWQFUFAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 1.202 nM (pChEMBL 8.920000076293945)
Descriptors: MW 411.86, ALogP 4.08, HBA 3, HBD 1, PSA 45.23, QED 0.78
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc2ncccc2c1
InChIKey: GXFAEQDYALHFOA-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 25.7 nM (pChEMBL 7.590000152587891)
Descriptors: MW 557.7, ALogP 2.84, HBA 6, HBD 3, PSA 112.66, QED 0.31
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(C(F)F)cn2)CC1
InChIKey: PRIWLPJHYPTEEI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 429.85, ALogP 4.55, HBA 3, HBD 1, PSA 45.23, QED 0.69
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)cc1
InChIKey: ZTGMJEWCWMMZFU-WJOKGBTCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 582.75, ALogP 3.96, HBA 5, HBD 3, PSA 99.77, QED 0.28
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1)c1ccc(-c2ccccc2)s1
InChIKey: PQYCMTFNJKGIIP-HHHXNRCGSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 588.77, ALogP 4.02, HBA 6, HBD 3, PSA 99.77, QED 0.28
Compound (SMILES): O=C(/C=C/c1ccccc1)NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCC1
InChIKey: WSDCKBNWHUCLCC-BTUVCSFDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 9.333 nM (pChEMBL 8.029999732971191)
Descriptors: MW 532.69, ALogP 2.69, HBA 5, HBD 3, PSA 99.77, QED 0.29
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ccc(Cl)cn2)CC1
InChIKey: SALDQMKGRXMXGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 0.6918 nM (pChEMBL 9.15999984741211)
Descriptors: MW 414.28, ALogP 4.26, HBA 3, HBD 1, PSA 45.23, QED 0.8
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCSCC2)CCCC1)c1cc2ccccc2s1
InChIKey: QKJCPIBPCGJMQX-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 578.8, ALogP 4.23, HBA 6, HBD 3, PSA 90.54, QED 0.3
Compound (SMILES): Cc1ccc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nn1
InChIKey: UDSFREKDDUDKDN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)cn1
InChIKey: JNYMLCUABTXSIQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): Cc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: WAAXKNFGOFTGLP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-methylspiperone from recombinant human D2 receptor stably expressed in CHO-K1 cell membranes measured after 60 mins by microbeta2 scintillation counting method
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 394.85, ALogP 3.31, HBA 4, HBD 1, PSA 58.12, QED 0.84
Compound (SMILES): CN1CCCc2cc(O)ccc2Cc2ccccc2CC1
InChIKey: GSJUQPJCKBBTAO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 13.9 nM (pChEMBL 7.860000133514404)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): O=c1[nH]c2ccccc2n1CCN1CCN(c2cccc(C(F)(F)F)c2)CC1
InChIKey: PPRRDFIXUUSXRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]-5-OH-DPAT from human 5-HT1AR in human brain tissue by radioligand binding assay
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 390.41, ALogP 3.17, HBA 4, HBD 1, PSA 44.27, QED 0.74
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCc1ccccc1C2
InChIKey: CNKNJMJEVKMFAR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 29.4 nM (pChEMBL 7.53000020980835)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncccn2)CC1
InChIKey: NVHYRJREVWGTFW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 95.5 nM (pChEMBL 7.019999980926514)
Descriptors: MW 380.83, ALogP 3, HBA 4, HBD 1, PSA 58.12, QED 0.87
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CC1
InChIKey: HWJXQZBZKJYOMP-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCN(C)CCCc1ccccc1C2
InChIKey: IBGVTRNZLWEIPT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 18.5 nM (pChEMBL 7.730000019073486)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): COC(=O)c1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: WDBWEZGQOXJIJP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 438.86, ALogP 2.79, HBA 6, HBD 1, PSA 84.42, QED 0.7
Compound (SMILES): CN1CCCc2ccccc2Cc2ccc(O)cc2CCC1
InChIKey: BHUNVFVEHNURLZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 295.43, ALogP 3.79, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1ccc2c(c1)CCCN(C)CCCc1ccccc1C2
InChIKey: FTEVXGASDTUTGT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 23.5 nM (pChEMBL 7.630000114440918)
Descriptors: MW 309.45, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(CO)cn2)CC1
InChIKey: LFCWEAZGYGALQA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 117.49 nM (pChEMBL 6.929999828338623)
Descriptors: MW 410.85, ALogP 2.5, HBA 5, HBD 2, PSA 78.35, QED 0.76
Compound (SMILES): COc1ccc2c(c1)CCCN1CCCc3ccccc3C21
InChIKey: LQBNKUHZTYCCMU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 293.41, ALogP 3.98, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCc1cnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1
InChIKey: KOMOTGZFANWMQH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 56.23 nM (pChEMBL 7.25)
Descriptors: MW 408.88, ALogP 3.57, HBA 4, HBD 1, PSA 58.12, QED 0.79
Compound (SMILES): Oc1ccc2c(c1)CCCNCCc1ccccc1C2
InChIKey: WQWCHMWUOFCWFU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 291 nM (pChEMBL 6.539999961853027)
Descriptors: MW 267.37, ALogP 3.06, HBA 2, HBD 2, PSA 32.26, QED 0.77
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(C(F)F)cn2)CC1
InChIKey: ALRMLGZWEBQTCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 430.83, ALogP 3.94, HBA 4, HBD 1, PSA 58.12, QED 0.71
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2ncc(Cl)cn2)CC1
InChIKey: FEAAZFFFIOUJCT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 3.388 nM (pChEMBL 8.470000267028809)
Descriptors: MW 415.27, ALogP 3.66, HBA 4, HBD 1, PSA 58.12, QED 0.81
Compound (SMILES): COc1ccc(CCN2CCCc3ccccc3C2)cc1Cl
InChIKey: XJDSIWDPPZVMAG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 315.84, ALogP 4.34, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): COc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: SMNUZCNGNRFUPE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 6.457 nM (pChEMBL 8.1899995803833)
Descriptors: MW 410.85, ALogP 3.01, HBA 5, HBD 1, PSA 67.35, QED 0.79
Compound (SMILES): COc1cc2c(cc1Cl)CCN1CCCc3ccccc3C21
InChIKey: CSMHWQDLHDNUCX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 313.83, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CNc1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: NCSRAJRGGJOJSY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 409.87, ALogP 3.04, HBA 5, HBD 2, PSA 70.15, QED 0.77
Compound (SMILES): COc1ccc2c(c1)Cc1ccccc1CCCN(C)CC2
InChIKey: QQSOUFSETSWOJX-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 137 nM (pChEMBL 6.860000133514404)
Descriptors: MW 295.43, ALogP 3.71, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): CN(C)c1ccnc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)n1
InChIKey: WWWGSEBHOSQKPN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 423.89, ALogP 3.07, HBA 5, HBD 1, PSA 61.36, QED 0.77
Compound (SMILES): CN1CCCc2ccccc2Cc2cc(O)ccc2CC1
InChIKey: WHCKEFZLQQCXGO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 281.4, ALogP 3.4, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2onc(OC)c2c1
InChIKey: CHCMWDPILYOZGF-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 467.52, ALogP 5.02, HBA 8, HBD 0, PSA 97.09, QED 0.32
Compound (SMILES): O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCc2nccc(-c3ccco3)n2)CC1
InChIKey: JTBLAGDPFZXZCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 0.4266 nM (pChEMBL 9.369999885559082)
Descriptors: MW 446.88, ALogP 4.26, HBA 5, HBD 1, PSA 71.26, QED 0.61
Compound (SMILES): COc1cc2c(cc1OC)Cc1ccccc1CCCN(C)CC2
InChIKey: FUBQWNPFXKULIT-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]SCH 23390 from human dopamine D1 receptor
Measurement: Ki = 579 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.45, ALogP 3.72, HBA 3, HBD 0, PSA 21.7, QED 0.84
Compound (SMILES): CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1C
InChIKey: SWBNDNDMOLRTNE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 1.738 nM (pChEMBL 8.760000228881836)
Descriptors: MW 423.89, ALogP 3.35, HBA 5, HBD 2, PSA 70.15, QED 0.75
Compound (SMILES): CNc1nc(CNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)ncc1Cl
InChIKey: PCNIAOHOGYUOIN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5HT1A receptor in rat cortex membrane
Measurement: Ki = 0.7413 nM (pChEMBL 9.130000114440918)
Descriptors: MW 444.31, ALogP 3.7, HBA 5, HBD 2, PSA 70.15, QED 0.71
Compound (SMILES): COC(=O)c1cc(/C(=C\CCc2nnn(C)n2)c2cccc(C#N)c2)cc(C)c1OC
InChIKey: UIROKCAIGUZPNN-OCKHKDLRSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 417.47, ALogP 3.25, HBA 8, HBD 0, PSA 102.92, QED 0.54
Compound (SMILES): COC(=O)c1cc(C(=CCCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIKey: WOKRKDWPWLPAQX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 71000 nM (pChEMBL 4.150000095367432)
Descriptors: MW 494.54, ALogP 4.65, HBA 9, HBD 0, PSA 109.98, QED 0.39
Compound (SMILES): COC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2cc(C)c(OC)c(C(=O)SC)c2)cc(C)c1OC
InChIKey: OVNBVKFBKOVILI-AWQFTUOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 510.61, ALogP 5.37, HBA 9, HBD 0, PSA 100.75, QED 0.35
Compound (SMILES): COC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2cccc(C#N)c2)cc(C)c1OC
InChIKey: FMCGSEUOYVZOCR-UKWGHVSLSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 417.47, ALogP 4.42, HBA 7, HBD 0, PSA 98.24, QED 0.52
Compound (SMILES): COC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2ccc(C#N)cc2)cc(C)c1OC
InChIKey: PQFWCZXQPLQGKG-IOXNKQMXSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 417.47, ALogP 4.42, HBA 7, HBD 0, PSA 98.24, QED 0.52
Compound (SMILES): COC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2cc(C)c3on(C)c(=O)c3c2)cc(C)c1OC
InChIKey: FIWDMRDVSALODO-UWVJOHFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 477.52, ALogP 4.3, HBA 9, HBD 0, PSA 109.59, QED 0.36
Compound (SMILES): COC(=O)c1cc(/C(=C\CCc2nnc(C)o2)c2cc(C)c3onc(OC)c3c2)cc(C)c1OC
InChIKey: AVOMAPFEIISYBY-UWVJOHFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 477.52, ALogP 5, HBA 9, HBD 0, PSA 109.71, QED 0.32
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCC(O)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: OPNLXPYPISMXMS-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 576.76, ALogP 3.63, HBA 6, HBD 4, PSA 110.77, QED 0.26
Compound (SMILES): COC(=O)c1cc(/C(=C/CCc2nnc(C)o2)c2cc(C)c3oc(=O)n(C)c3c2)cc(C)c1OC
InChIKey: KLUFOKYWHOVCLS-UWVJOHFNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of HIV1 reverse transcriptase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 477.52, ALogP 4.3, HBA 9, HBD 0, PSA 109.59, QED 0.36
Compound (SMILES): NS(=O)(=O)N1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1
InChIKey: TVTZPOSOEOOMLE-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.1318 nM (pChEMBL 9.880000114440918)
Descriptors: MW 640.83, ALogP 2, HBA 7, HBD 4, PSA 153.94, QED 0.22
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: PWQMHPOOQKRBIM-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 2.042 nM (pChEMBL 8.6899995803833)
Descriptors: MW 645.87, ALogP 3.97, HBA 7, HBD 3, PSA 103.01, QED 0.26
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCNC2CCOCC2)CCCC1)c1cc2ccccc2s1
InChIKey: LPICHTLAXTWFPU-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 576.76, ALogP 3.95, HBA 6, HBD 4, PSA 108.56, QED 0.24
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCNC(CO)CO)CCCC1)c1cc2ccccc2s1
InChIKey: JBSRCWOSXWDZMH-XMMPIXPASA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 8.511 nM (pChEMBL 8.069999694824219)
Descriptors: MW 566.72, ALogP 2.12, HBA 7, HBD 6, PSA 139.79, QED 0.17
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCNC(CCO)CCO)CCCC1)c1cc2ccccc2s1
InChIKey: ADHVEVWNGPYDIB-AREMUKBSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 594.78, ALogP 2.9, HBA 7, HBD 6, PSA 139.79, QED 0.14
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: QWEZKFRCENTWML-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 673.88, ALogP 3.89, HBA 7, HBD 3, PSA 120.08, QED 0.25
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: VAMVTVGHAKZXHC-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.7586 nM (pChEMBL 9.119999885559082)
Descriptors: MW 659.85, ALogP 3.5, HBA 7, HBD 3, PSA 120.08, QED 0.29
Compound (SMILES): CN1CCN(C(=O)CCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1
InChIKey: DRZJIWHMRQXGEA-RUZDIDTESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 1.072 nM (pChEMBL 8.970000267028809)
Descriptors: MW 589.76, ALogP 2.95, HBA 6, HBD 3, PSA 110.85, QED 0.34
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(c3ccccn3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: AEOVOIWFGWYZOP-MUUNZHRXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.1175 nM (pChEMBL 9.930000305175781)
Descriptors: MW 652.82, ALogP 3.92, HBA 7, HBD 3, PSA 123.74, QED 0.23
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: RFCWJFHIOFRISZ-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.8913 nM (pChEMBL 9.050000190734863)
Descriptors: MW 673.88, ALogP 3.75, HBA 7, HBD 3, PSA 120.08, QED 0.27
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC(=O)N2CCN(C3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: ASOICHOYACLMGC-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 1.175 nM (pChEMBL 8.930000305175781)
Descriptors: MW 659.85, ALogP 3.5, HBA 7, HBD 3, PSA 120.08, QED 0.29
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: MQKZHYSKRHHYHY-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 616.83, ALogP 4.68, HBA 6, HBD 3, PSA 99.77, QED 0.31
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: WSOXGASXRKLXAB-SSEXGKCCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 0.2239 nM (pChEMBL 9.649999618530273)
Descriptors: MW 630.85, ALogP 4.93, HBA 6, HBD 3, PSA 99.77, QED 0.28
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCC2CCN(CC3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
InChIKey: OCWATCTYAJGRBW-WJOKGBTCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Displacement of [125I]neurokinin A from human recombinant NK2 receptor
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 644.88, ALogP 5.32, HBA 6, HBD 3, PSA 99.77, QED 0.25