lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCCCCCCNC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: DMTJPIHUQLTAJL-UHFFFAOYSA-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 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 576.81, ALogP 5.48, HBA 5, HBD 4, PSA 113.32, QED 0.18
Compound (SMILES): CCN(CC)CCNC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: YQCYCPFAFAWSAX-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 548.75, ALogP 4.52, HBA 5, HBD 3, PSA 90.54, QED 0.31
Compound (SMILES): O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCN2CCCCC2)CCCCC1)c1cc2ccccc2s1
InChIKey: KGSZYTPYQPXIIC-UHFFFAOYSA-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 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 560.76, ALogP 4.66, HBA 5, HBD 3, PSA 90.54, QED 0.34
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)CCCCC1)c1cc2ccccc2s1
InChIKey: XLUWKRGQEQCIRX-SANMLTNESA-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 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 560.76, ALogP 4.66, HBA 5, HBD 3, PSA 90.54, QED 0.3
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)CCCCC1)c1cc2ccccc2s1
InChIKey: XLUWKRGQEQCIRX-AREMUKBSSA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 560.76, ALogP 4.66, HBA 5, HBD 3, PSA 90.54, QED 0.3
Compound (SMILES): CC(C)N(CCNC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1)C(C)C
InChIKey: SSKNMQIMSPFPDK-UHFFFAOYSA-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 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 576.81, ALogP 5.3, HBA 5, HBD 3, PSA 90.54, QED 0.27
Compound (SMILES): O=C(NC1(C(=O)NC(Cc2ccccc2)C(=O)NCCN2CCOCC2)CCCCC1)c1cc2ccccc2s1
InChIKey: GYKPMTDZZOZESG-UHFFFAOYSA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 562.74, ALogP 3.51, HBA 6, HBD 3, PSA 99.77, QED 0.35
Compound (SMILES): CN1CCCC1CCCNC(=O)C(Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: YCMNXNTUMHDKAF-UHFFFAOYSA-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 = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 574.79, ALogP 5.05, HBA 5, HBD 3, PSA 90.54, QED 0.28
Compound (SMILES): O=C(NC1(C(=O)N[C@@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCCC1)c1cc2ccccc2s1
InChIKey: VXOBPLNQEJHCKR-SANMLTNESA-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 = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 576.76, ALogP 3.9, HBA 6, HBD 3, PSA 99.77, QED 0.3
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCCCC1)c1cc2ccccc2s1
InChIKey: VXOBPLNQEJHCKR-AREMUKBSSA-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 = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 576.76, ALogP 3.9, HBA 6, HBD 3, PSA 99.77, QED 0.3
Compound (SMILES): CC1CCCCN1CCCNC(=O)[C@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: QOPWWVFDWSBQHN-NMXAJACMSA-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 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 588.82, ALogP 5.44, HBA 5, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): CC1CCCCN1CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCCCC1
InChIKey: QOPWWVFDWSBQHN-MPSNESSQSA-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 = 0.3981 nM (pChEMBL 9.399999618530273)
Descriptors: MW 588.82, ALogP 5.44, HBA 5, HBD 3, PSA 90.54, QED 0.26
Compound (SMILES): CN1CCN(CCCNC(=O)[C@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCCC2)CC1
InChIKey: YOLJRQHQYDNGJH-MHZLTWQESA-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 = 100 nM (pChEMBL 7)
Descriptors: MW 589.81, ALogP 3.82, HBA 6, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): CN1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCCC2)CC1
InChIKey: YOLJRQHQYDNGJH-HHHXNRCGSA-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 = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 589.81, ALogP 3.82, HBA 6, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): CN1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCCC2)CC1
InChIKey: VAIWDACCTULQEF-AREMUKBSSA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 575.78, ALogP 3.43, HBA 6, HBD 3, PSA 93.78, QED 0.3
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)CCc2ccccc21
InChIKey: WCTPDNWSGMTDLQ-LXJLEQQOSA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 652.91, ALogP 6.61, HBA 5, HBD 3, PSA 90.54, QED 0.11
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)CCc2ccccc21)c1cc2ccccc2s1
InChIKey: PLGOSQCZTVEKNP-ZMLFZXNESA-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 594.78, ALogP 4.8, HBA 5, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)CCc2ccccc21)c1cc2ccccc2s1
InChIKey: GXIZWYDJPVSHBX-ZMLFZXNESA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 610.78, ALogP 4.04, HBA 6, HBD 3, PSA 99.77, QED 0.22
Compound (SMILES): CN1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)CCc3ccccc32)CC1
InChIKey: SKKXRUVXCQJZGP-XMGIQNEDSA-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 = 1 nM (pChEMBL 9)
Descriptors: MW 623.82, ALogP 3.95, HBA 6, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: YHFLKSRDBKJFAZ-OENGMGLDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Inhibition of [3H]U-69593 binding to rat opioid receptor kappa 1 expressed in HEK 293 cells
Measurement: Ki = 1125 nM (pChEMBL 5.949999809265137)
Descriptors: MW 434.49, ALogP 2.79, HBA 8, HBD 1, PSA 112.27, QED 0.57
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](OS(C)(=O)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: CCBGZCQYEMWOAI-JXSPNISDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Agonist activity at human kappa opioid receptor by [35S]GTPgammaS binding assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 512.58, ALogP 2.78, HBA 10, HBD 0, PSA 135.41, QED 0.33
Compound (SMILES): CCCCN(CCCC)CCCNC(=O)[C@@H](Cc1ccccc1)NC(=O)C1(NC(=O)c2cc3ccccc3s2)Cc2ccccc2C1
InChIKey: LNCSKIVFDGRAQA-MGBGTMOVSA-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 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 652.9, ALogP 6.3, HBA 5, HBD 3, PSA 90.54, QED 0.12
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCCC2)Cc2ccccc2C1)c1cc2ccccc2s1
InChIKey: AVFCWIYMFNPMIP-GDLZYMKVSA-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 = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 594.78, ALogP 4.5, HBA 5, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCOCC2)Cc2ccccc2C1)c1cc2ccccc2s1
InChIKey: HBFPLRNQVZTHGZ-GDLZYMKVSA-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 = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 610.78, ALogP 3.73, HBA 6, HBD 3, PSA 99.77, QED 0.22
Compound (SMILES): CN1CCN(CCCNC(=O)[C@@H](Cc2ccccc2)NC(=O)C2(NC(=O)c3cc4ccccc4s3)Cc3ccccc3C2)CC1
InChIKey: DDUDXQJJRXDLAT-SSEXGKCCSA-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 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 623.82, ALogP 3.65, HBA 6, HBD 3, PSA 93.78, QED 0.22
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: VRTNUMBPIBDYLD-BURNTYAHSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 645.72, ALogP -2.8, HBA 8, HBD 10, PSA 273.8, QED 0.07
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: AXPXTJPQSSUWFY-KJJMTIBFSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC1=O
InChIKey: YMUBVNOOHWSKFS-MYGLTJDJSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)CNC1=O
InChIKey: NCRTXTOOWLTIEL-LRSLUSHPSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 659.75, ALogP -2.46, HBA 8, HBD 9, PSA 265.01, QED 0.07
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: OSJUGTDOLQDPEG-CWBXHPNXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: KOSFSUYNKQIHHY-BJESRGMDSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@@H]1NC(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)N(C)C(=O)CNC1=O
InChIKey: HFSFLGRKJKFEHR-CWBXHPNXSA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 673.77, ALogP -2.12, HBA 8, HBD 8, PSA 256.22, QED 0.08
Compound (SMILES): CC(C)C[C@H]1C(=O)NCC(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@H](Cc2ccccc2)C(=O)N1C
InChIKey: BUJLFEPBWLGNBZ-NEWJYFPISA-N
Target: Integrin alpha-5/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Binding affinity to integrin alpha-5-beta-1 receptor by solid phase binding assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 687.8, ALogP -1.78, HBA 8, HBD 7, PSA 247.43, QED 0.08
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCO
InChIKey: KJXOYJXMFGXDRR-QGZVFWFLSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 463.54, ALogP 0.28, HBA 10, HBD 4, PSA 166.51, QED 0.29
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCO
InChIKey: KUKWMQLFBQKZLK-OAHLLOKOSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 435.49, ALogP -0.5, HBA 10, HBD 4, PSA 166.51, QED 0.34
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCO
InChIKey: KNVNLNUMLDAJRC-MRXNPFEDSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 449.51, ALogP -0.11, HBA 10, HBD 4, PSA 166.51, QED 0.31
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCCCO
InChIKey: JLULZNCWGALFOB-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 477.57, ALogP 0.67, HBA 10, HBD 4, PSA 166.51, QED 0.27
Compound (SMILES): CN(CCCCO)C(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: TWGBAIZTRVRIAV-GOSISDBHSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 477.57, ALogP 0.63, HBA 10, HBD 3, PSA 157.72, QED 0.33
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)N1CC[C@@H](O)C1
InChIKey: XFPBNXCMOFTXQF-IAGOWNOFSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 461.52, ALogP -0.01, HBA 10, HBD 3, PSA 157.72, QED 0.44
Compound (SMILES): CC1(O)CCN(C(=O)OCCn2nnnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIKey: JMCRWYGWYWGCKU-PLEWWHCXSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 475.55, ALogP 0.38, HBA 10, HBD 3, PSA 157.72, QED 0.44
Compound (SMILES): CC(=O)NCCCCNC(=O)OCCn1nnnc1[C@@H](COCc1ccccc1)NC(=O)C(C)(C)N
InChIKey: OBOLPKMJYZNIHK-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 82.5 nM (pChEMBL 7.079999923706055)
Descriptors: MW 504.59, ALogP 0.43, HBA 10, HBD 4, PSA 175.38, QED 0.25
Compound (SMILES): CC(=O)N[C@@H]1CCN(C(=O)OCCn2nnnc2[C@@H](COCc2ccccc2)NC(=O)C(C)(C)N)C1
InChIKey: QFFIHUHLUGLDBF-RTBURBONSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 502.58, ALogP 0.13, HBA 10, HBD 3, PSA 166.59, QED 0.39
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCc1cccc(O)c1
InChIKey: JMKGUEVCWGAJAZ-OAQYLSRUSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 511.58, ALogP 1.46, HBA 10, HBD 4, PSA 166.51, QED 0.27
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NC[C@H]1CCCO1
InChIKey: KRYODFPOSXJCNG-QZTJIDSGSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 475.55, ALogP 0.69, HBA 10, HBD 3, PSA 155.51, QED 0.4
Compound (SMILES): CC(C)(N)C(=O)N[C@H](COCc1ccccc1)c1nnnn1CCOC(=O)NCCCn1ccnc1
InChIKey: GQUGRYHPMIRJEI-LJQANCHMSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q92847
Assay: Intrinsic activity at human GHS receptor in H4 glioma cells assessed by measuring intracellular calcium concentration by FLIPR assay
Measurement: EC50 = 45.3 nM (pChEMBL 7.340000152587891)
Descriptors: MW 499.58, ALogP 0.8, HBA 11, HBD 3, PSA 164.1, QED 0.27
Compound (SMILES): O=C1c2c(O)c(O)cc(=O)n2CCCN1Cc1ccc(F)cc1
InChIKey: PCAQQJNFPCFNBG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 318.3, ALogP 1.44, HBA 5, HBD 2, PSA 82.77, QED 0.88
Compound (SMILES): O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccc(F)cc1
InChIKey: DWGMJZOSEGIGHX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 304.28, ALogP 1.05, HBA 5, HBD 2, PSA 82.77, QED 0.87
Compound (SMILES): O=c1c2c(O)c(O)cc(=O)n2ccn1Cc1ccc(F)cc1
InChIKey: FIZLYPSCDVIWPS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 302.26, ALogP 1.06, HBA 6, HBD 2, PSA 83.94, QED 0.74
Compound (SMILES): O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccccc1
InChIKey: SGFNNLYTSVJUFM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 286.29, ALogP 0.92, HBA 5, HBD 2, PSA 82.77, QED 0.86
Compound (SMILES): O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccccc1Cl
InChIKey: ZWCPMSLKKDHALP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 320.73, ALogP 1.57, HBA 5, HBD 2, PSA 82.77, QED 0.88
Compound (SMILES): O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1cccc(Cl)c1
InChIKey: VPLYPNIQVTUPJL-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.73, ALogP 1.57, HBA 5, HBD 2, PSA 82.77, QED 0.88
Compound (SMILES): O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccc(Cl)cc1
InChIKey: DVSVTNSJQMSOBS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 320.73, ALogP 1.57, HBA 5, HBD 2, PSA 82.77, QED 0.88
Compound (SMILES): O=C1c2c(O)c(O)cc(=O)n2CCN1Cc1ccc(F)c(Cl)c1
InChIKey: NNXBNFFXSZUCOX-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 338.72, ALogP 1.71, HBA 5, HBD 2, PSA 82.77, QED 0.87
Compound (SMILES): N#Cc1c(O)c(O)c2n(c1=O)CCN(Cc1ccc(F)cc1)C2=O
InChIKey: KBPPMKCDNNNMGN-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 329.29, ALogP 0.93, HBA 6, HBD 2, PSA 106.56, QED 0.85
Compound (SMILES): O=C1c2c(O)c(O)c(Br)c(=O)n2CCN1Cc1ccc(F)cc1
InChIKey: DQJCPBNTEWWPSV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 383.17, ALogP 1.82, HBA 5, HBD 2, PSA 82.77, QED 0.83
Compound (SMILES): O=C1c2c(O)c(O)c(I)c(=O)n2CCN1Cc1ccc(F)cc1
InChIKey: QUTHJVAKAKENDV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of HIV1 recombinant integrase strand transfer activity
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 430.17, ALogP 1.66, HBA 5, HBD 2, PSA 82.77, QED 0.71
Compound (SMILES): COc1ccc([C@@H]2CN3CCC[C@@H]3c3cc(OCCCN4CCCCC4)ccc32)cc1
InChIKey: BDHLYFHGXMWWJR-RRPNLBNLSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 420.6, ALogP 5.23, HBA 4, HBD 0, PSA 24.94, QED 0.57
Compound (SMILES): COc1ccc([C@@H]2CN(C)Cc3cc(OCCCN4CCC(F)CC4)ccc32)cc1
InChIKey: AHOJZWPBIHIALS-VWLOTQADSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 412.55, ALogP 4.48, HBA 4, HBD 0, PSA 24.94, QED 0.63
Compound (SMILES): CCN(CC)CCCOc1cc2c(cn1)C(c1ccc(Cl)c(Cl)c1)CN(C)C2
InChIKey: KVVJWXBYIMMQTR-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to human histamine H3 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 422.4, ALogP 5.08, HBA 4, HBD 0, PSA 28.6, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)c1ccccc1NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: LJIGXMGGDXEACP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 402.38, ALogP 2.55, HBA 5, HBD 3, PSA 121.8, QED 0.59
Compound (SMILES): Cc1cccc(NC(=O)OCc2ccccc2)c1C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: USKFXMVLJQGYBN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 416.41, ALogP 2.86, HBA 5, HBD 3, PSA 121.8, QED 0.58
Compound (SMILES): Cc1ccc(NC(=O)OCc2ccccc2)c(C(=O)NC(CC(=O)O)C(=O)CF)c1
InChIKey: NNNFOBXDUHWEQN-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 416.41, ALogP 2.86, HBA 5, HBD 3, PSA 121.8, QED 0.58
Compound (SMILES): Cc1cccc(C(=O)NC(CC(=O)O)C(=O)CF)c1NC(=O)OCc1ccccc1
InChIKey: DNXLRNNPQHYHOW-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 416.41, ALogP 2.86, HBA 5, HBD 3, PSA 121.8, QED 0.58
Compound (SMILES): Cc1cc(C)c(NC(=O)OCc2ccccc2)c(C(=O)NC(CC(=O)O)C(=O)CF)c1
InChIKey: AIDRUUBHVQWYRZ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 430.43, ALogP 3.16, HBA 5, HBD 3, PSA 121.8, QED 0.56
Compound (SMILES): O=C(O)CC(NC(=O)c1c(Cl)cccc1NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: TWCOBQBGPHPXOP-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 436.82, ALogP 3.2, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(Cl)ccc1NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: JITOQWXUHZCKLJ-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 436.82, ALogP 3.2, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): O=C(O)CC(NC(=O)c1ccc(Cl)cc1NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: LKYDZLNBQNYAIT-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 436.82, ALogP 3.2, HBA 5, HBD 3, PSA 121.8, QED 0.55
Compound (SMILES): O=C(O)CC(NC(=O)c1cc(F)ccc1NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: JIXLFYPVAKBQNE-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 420.37, ALogP 2.69, HBA 5, HBD 3, PSA 121.8, QED 0.57
Compound (SMILES): COc1cccc(C(=O)NC(CC(=O)O)C(=O)CF)c1NC(=O)OCc1ccccc1
InChIKey: RYUJDMGYZQEXSO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 432.4, ALogP 2.56, HBA 6, HBD 3, PSA 131.03, QED 0.53
Compound (SMILES): C(#Cc1cccc(CN2CCOCC2)c1)CCN1CCCCC1
InChIKey: HDRIBIYPLKZUDQ-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Antagonist activity at human histamine H3 receptor expressed in SK-N-MC cells assessed as inhibition of forskolin stimulated cAMP accumulation after 6 hrs
Measurement: Kd = 0.6026 nM (pChEMBL 9.220000267028809)
Descriptors: MW 312.46, ALogP 2.75, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=C(O)CC(NC(=O)c1sccc1NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: QOSKMNWGOGDUAS-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 408.41, ALogP 2.61, HBA 6, HBD 3, PSA 121.8, QED 0.59
Compound (SMILES): O=C(O)CC(NC(=O)[C@H]1CCCC[C@H]1NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: PZDSHWRUHRGIEY-QMRHZFGWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 408.43, ALogP 1.97, HBA 5, HBD 3, PSA 121.8, QED 0.57
Compound (SMILES): O=C(O)CC(NC(=O)[C@H]1CCCC[C@@H]1NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: PZDSHWRUHRGIEY-KSCSMHSMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.43, ALogP 1.97, HBA 5, HBD 3, PSA 121.8, QED 0.57
Compound (SMILES): O=C(O)CC(NC(=O)[C@H]1CCC[C@H]1NC(=O)OCc1ccccc1)C(=O)CF
InChIKey: LNKDHNRBMPZRNV-SNTRVMSOSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 394.4, ALogP 1.58, HBA 5, HBD 3, PSA 121.8, QED 0.58
Compound (SMILES): O=C(O)CN(C(=O)CF)C(=O)[C@H]1CCN1C(=O)OCc1ccccc1
InChIKey: WRWYSNQKOSTWQC-GFCCVEGCSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 352.32, ALogP 0.81, HBA 5, HBD 1, PSA 104.22, QED 0.81
Compound (SMILES): O=C(O)CN(C(=O)CF)C(=O)[C@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: OPILXAIBGUYPAD-CYBMUJFWSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.35, ALogP 1.2, HBA 5, HBD 1, PSA 104.22, QED 0.81
Compound (SMILES): O=C(O)CC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(CC(=O)O)C(=O)CF
InChIKey: OKJNLILEXZZDBY-OYKVQYDMSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 531.49, ALogP 1.9, HBA 7, HBD 5, PSA 188.2, QED 0.24
Compound (SMILES): CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccccc1C(=O)NC(C(=O)O)C(=O)CF
InChIKey: SIQQBFWEHZXLAO-XJDOXCRVSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of human recombinant caspase 3 by fluorometric assay
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 487.48, ALogP 2.3, HBA 6, HBD 4, PSA 150.9, QED 0.36
Compound (SMILES): CNCc1cc(Br)ccc1Oc1ccc(SC)cc1
InChIKey: MFIMYVJYQZCFGS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 338.27, ALogP 4.68, HBA 3, HBD 1, PSA 21.26, QED 0.8
Compound (SMILES): CNCc1ccc(C#CCCN2CCOCC2)cc1Oc1ccc(SC)cc1
InChIKey: OARTTZNTSJLCDS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 396.56, ALogP 3.99, HBA 5, HBD 1, PSA 33.73, QED 0.57
Compound (SMILES): CNCc1cc(CCCCN2CCSCC2)ccc1Oc1ccc(SC)cc1
InChIKey: JVYJGMIWWGWCJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 416.66, ALogP 5.29, HBA 5, HBD 1, PSA 24.5, QED 0.42
Compound (SMILES): CNCc1cc(CCCCN2CCN(C(C)C)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: OITIJKINXHWSKF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 441.69, ALogP 5.27, HBA 5, HBD 1, PSA 27.74, QED 0.38
Compound (SMILES): CNCc1cc(CCCCN2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1
InChIKey: KSRMXPIAWHFMID-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity to rat SERT
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 439.67, ALogP 5.02, HBA 5, HBD 1, PSA 27.74, QED 0.39
Compound (SMILES): C=C/C(C)=C/CCC(C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]12C
InChIKey: AERHIDACXVSXPV-HNJKUGETSA-N
Target: S-adenosyl-L-methionine:delta24-sterol-C-methyltransferase (SINGLE PROTEIN), Glycine max
UniProt: Q43445
Assay: Inhibition of soybean recombinant SMT expressed in Escherichia coli
Measurement: Ki = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 438.74, ALogP 8.34, HBA 1, HBD 1, PSA 20.23, QED 0.43
Compound (SMILES): C#C/C(C)=C/CCC(C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]12C
InChIKey: LGBIOWFICRZFSP-HNJKUGETSA-N
Target: S-adenosyl-L-methionine:delta24-sterol-C-methyltransferase (SINGLE PROTEIN), Glycine max
UniProt: Q43445
Assay: Inhibition of soybean recombinant SMT expressed in Escherichia coli
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 436.72, ALogP 7.78, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): CC(C)SCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]12C
InChIKey: RCCUSRZZXQUAQP-VMZLNZKESA-N
Target: S-adenosyl-L-methionine:delta24-sterol-C-methyltransferase (SINGLE PROTEIN), Glycine max
UniProt: Q43445
Assay: Inhibition of soybean recombinant SMT expressed in Escherichia coli
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 446.79, ALogP 7.95, HBA 2, HBD 1, PSA 20.23, QED 0.46
Compound (SMILES): CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CCC45CC35CC[C@]12C
InChIKey: ONQRKEUAIJMULO-COENLIPYSA-N
Target: S-adenosyl-L-methionine:delta24-sterol-C-methyltransferase (SINGLE PROTEIN), Glycine max
UniProt: Q43445
Assay: Inhibition of soybean recombinant SMT expressed in Escherichia coli
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 426.73, ALogP 8.17, HBA 1, HBD 1, PSA 20.23, QED 0.45
Compound (SMILES): NC(=O)[C@H]1CN(c2cc(F)c(N3CCOCC3)c(F)c2)C(=O)O1
InChIKey: DJUZFAHLCSKESR-LLVKDONJSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: Ki = 63000 nM (pChEMBL 4.199999809265137)
Descriptors: MW 327.29, ALogP 0.61, HBA 5, HBD 1, PSA 85.1, QED 0.88
Compound (SMILES): NC(=O)[C@H]1CN(c2ccc(C3CCOCC3)c(F)c2)C(=O)O1
InChIKey: RYZIGHGVLLKQPY-CYBMUJFWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human recombinant MAOA
Measurement: Ki = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 308.31, ALogP 1.53, HBA 4, HBD 1, PSA 81.86, QED 0.92
Compound (SMILES): COc1cccc(C2=Nc3ccc(C)cc3NC(=O)C2)c1
InChIKey: QDVTTXFANDAFOY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 6580 nM (pChEMBL 5.179999828338623)
Descriptors: MW 280.33, ALogP 3.47, HBA 3, HBD 1, PSA 50.69, QED 0.92
Compound (SMILES): Cc1ccc2c(c1)NC(=O)CC(c1cccc(Cl)c1)=N2
InChIKey: ISECIPVAVBYNLZ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 2820 nM (pChEMBL 5.550000190734863)
Descriptors: MW 284.75, ALogP 4.11, HBA 2, HBD 1, PSA 41.46, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)NC(=O)CC(c1cccc(C(F)(F)F)c1)=N2
InChIKey: SKZNQSSEFPVVCS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 318.3, ALogP 4.48, HBA 2, HBD 1, PSA 41.46, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIKey: FYMZUWKUNBPAQE-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 275.31, ALogP 3.33, HBA 3, HBD 1, PSA 65.25, QED 0.87
Compound (SMILES): O=C1CC(c2ccccc2)=Nc2ccc(C#Cc3ccccc3)cc2N1
InChIKey: QWNFPSHQDQDJLX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 336.39, ALogP 4.55, HBA 2, HBD 1, PSA 41.46, QED 0.65
Compound (SMILES): COc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: DLLZKQWDMQYPFQ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 366.42, ALogP 4.56, HBA 3, HBD 1, PSA 50.69, QED 0.68
Compound (SMILES): O=C1CC(c2cccc(Cl)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1
InChIKey: KPUGPRGWUXMDLJ-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 370.84, ALogP 5.2, HBA 2, HBD 1, PSA 41.46, QED 0.59
Compound (SMILES): O=C1CC(c2cccc(I)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1
InChIKey: AIYLGSKMEDZTFH-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 462.29, ALogP 5.15, HBA 2, HBD 1, PSA 41.46, QED 0.39
Compound (SMILES): NC(=O)c1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: TYEVGGACVMBTSL-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 358 nM (pChEMBL 6.449999809265137)
Descriptors: MW 379.42, ALogP 3.65, HBA 3, HBD 2, PSA 84.55, QED 0.67
Compound (SMILES): CCCCCCCCCCCCCC[C@@H](O)[C@@H](O)[C@@H](N)CO
InChIKey: AERBNCYCJBRYDG-KSZLIROESA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 317.51, ALogP 3.12, HBA 4, HBD 4, PSA 86.71, QED 0.33
Compound (SMILES): O=C1CC(c2cccc(C(=O)N3CCOCC3)c2)=Nc2ccc(C#Cc3ccccc3)cc2N1
InChIKey: RISXUSRWZVDWSS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 449.51, ALogP 4.02, HBA 4, HBD 1, PSA 71, QED 0.6
Compound (SMILES): CN1CCN(C(=O)c2cccc(C3=Nc4ccc(C#Cc5ccccc5)cc4NC(=O)C3)c2)CC1
InChIKey: RUYQROVMPDWUPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 462.55, ALogP 3.94, HBA 4, HBD 1, PSA 65.01, QED 0.59
Compound (SMILES): N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: YQYIKKPJWMTPST-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Antagonist activity at rat mGluR2 assessed as effect on (1S,3R)-ACPD-induced inhibition of forskolin-stimulated cAMP production
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 361.4, ALogP 4.42, HBA 3, HBD 1, PSA 65.25, QED 0.65
Compound (SMILES): N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4Cl)cc3NC(=O)C2)c1
InChIKey: LLHOABUETMECRR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 395.85, ALogP 5.07, HBA 3, HBD 1, PSA 65.25, QED 0.58
Compound (SMILES): Cc1ccc(C#Cc2ccc3c(c2)NC(=O)CC(c2cccc(C#N)c2)=N3)cc1
InChIKey: SULCASCXIAOJIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 375.43, ALogP 4.73, HBA 3, HBD 1, PSA 65.25, QED 0.63
Compound (SMILES): COc1ccc(C#Cc2ccc3c(c2)NC(=O)CC(c2cccc(C#N)c2)=N3)cc1
InChIKey: YQCISTWYORXBED-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 391.43, ALogP 4.43, HBA 4, HBD 1, PSA 74.48, QED 0.66
Compound (SMILES): N#Cc1cccc(C2=Nc3ccc(C#Cc4ccc(F)cc4)cc3NC(=O)C2)c1
InChIKey: VLEYFHUPZPELSM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 379.39, ALogP 4.56, HBA 3, HBD 1, PSA 65.25, QED 0.63
Compound (SMILES): N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccc4F)cc3NC(=O)C2)c1
InChIKey: GFDYBTKFCSJSMR-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 379.39, ALogP 4.56, HBA 3, HBD 1, PSA 65.25, QED 0.63
Compound (SMILES): N#Cc1cccc(C2=Nc3ccc(C#Cc4ccc(F)cc4F)cc3NC(=O)C2)c1
InChIKey: LZRDCWOBOTZABS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 397.38, ALogP 4.7, HBA 3, HBD 1, PSA 65.25, QED 0.61
Compound (SMILES): N#Cc1cccc(C2=Nc3ccc(C#Cc4cccs4)cc3NC(=O)C2)c1
InChIKey: INPOBALNOUNKHA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 367.43, ALogP 4.48, HBA 4, HBD 1, PSA 65.25, QED 0.64
Compound (SMILES): N#Cc1cccc(C2=Nc3ccc(C#Cc4nccs4)cc3NC(=O)C2)c1
InChIKey: HAJUWJPQPMIYAX-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 368.42, ALogP 3.88, HBA 5, HBD 1, PSA 78.14, QED 0.66
Compound (SMILES): N#Cc1cccc(C2=Nc3ccc(C#Cc4ccccn4)cc3NC(=O)C2)c1
InChIKey: ZGTFTBBVGFPVIU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 362.39, ALogP 3.82, HBA 4, HBD 1, PSA 78.14, QED 0.67
Compound (SMILES): CC(C)(O)C#Cc1ccc2c(c1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIKey: GPITVZAXPPGWDC-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 343.39, ALogP 3.14, HBA 4, HBD 2, PSA 85.48, QED 0.78
Compound (SMILES): C=C(C)C#Cc1ccc2c(c1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIKey: OJLOSCMOWPZBIV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 325.37, ALogP 3.95, HBA 3, HBD 1, PSA 65.25, QED 0.81
Compound (SMILES): CN(C)c1cc2c(cc1C#Cc1ccccc1)NC(=O)CC(c1cccc(C#N)c1)=N2
InChIKey: JFHSXTVRMLNYBV-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 404.47, ALogP 4.49, HBA 4, HBD 1, PSA 68.49, QED 0.64
Compound (SMILES): N#Cc1cccc(C2=Nc3cc(N4CCOCC4)c(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: FGNZXALQOFFQIB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 378 nM (pChEMBL 6.420000076293945)
Descriptors: MW 446.51, ALogP 4.26, HBA 5, HBD 1, PSA 77.72, QED 0.6
Compound (SMILES): CN1CCN(c2cc3c(cc2C#Cc2ccccc2)NC(=O)CC(c2cccc(C#N)c2)=N3)CC1
InChIKey: QRRFEMJQTYRNMN-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 278 nM (pChEMBL 6.559999942779541)
Descriptors: MW 459.55, ALogP 4.17, HBA 5, HBD 1, PSA 71.73, QED 0.58
Compound (SMILES): N#Cc1cccc(C2=Nc3cc(N4CCSCC4)c(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: JRCPWACHCGGGFU-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 462.58, ALogP 4.97, HBA 5, HBD 1, PSA 68.49, QED 0.55
Compound (SMILES): N#Cc1cccc(C2=Nc3cc(N4CC[S+]([O-])CC4)c(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: XTRSRHZIKGNVHK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 478.58, ALogP 3.99, HBA 5, HBD 1, PSA 91.55, QED 0.45
Compound (SMILES): N#Cc1cccc(C2=Nc3cc(N4CCS(=O)(=O)CC4)c(C#Cc4ccccc4)cc3NC(=O)C2)c1
InChIKey: FTWHMDBXCRYRPI-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31421
Assay: Displacement of [3H]LY354740 from rat mGluR2 expressed in CHO cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 494.58, ALogP 3.66, HBA 6, HBD 1, PSA 102.63, QED 0.55