lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NCCCC[C@H](NC(=O)[C@@H](Cc1cc(Br)c(O)c(Br)c1)NC(=O)N1CCC(N2Cc3ccccc3NC2=O)CC1)C(=O)N1CCN(c2ccncc2)CC1
InChIKey: ITIXDWVDFFXNEG-JHOUSYSJSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63118
Assay: Displacement of [125I]CGRP from CGRP receptor in rat spleen homogenate after 180 mins by gamma counting
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 869.66, ALogP 4.41, HBA 8, HBD 5, PSA 176.47, QED 0.17
Compound (SMILES): O=C(O)c1cccc(-n2ncnc2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: MTKGUKLKEDNQSQ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 405.84, ALogP 4.86, HBA 5, HBD 1, PSA 77.24, QED 0.5
Compound (SMILES): N[C@@H](CCSC[C@@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-KVQBGUIXSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45578
Assay: Inhibition of cobalt substituted Escherichia coli LuxS
Measurement: Ki = 3200 nM (pChEMBL 5.5)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): N[C@@H](CCSC[C@H](O)[C@@H](O)C(=O)NO)C(=O)O
InChIKey: PWFBZASPUNGGAM-HCWXCVPCSA-N
Target: S-ribosylhomocysteine lyase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P45578
Assay: Inhibition of cobalt substituted Escherichia coli LuxS
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 268.29, ALogP -2.25, HBA 7, HBD 6, PSA 153.11, QED 0.16
Compound (SMILES): COc1cc(OC)cc(-c2cccc(-c3ccc(O)cc3)c2)c1
InChIKey: MWVCWBDXUJZBEC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: DVOYYJOBWWTHGZ-HHHXNRCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 522.61, ALogP 4.05, HBA 4, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): CN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: DVOYYJOBWWTHGZ-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q16602
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 522.61, ALogP 4.05, HBA 4, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): O=C(O)c1cccc(-c2ncnn2-c2cc(Cl)ccc2OCc2ccccc2)c1
InChIKey: YZYJORNXXMKHBW-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Antagonist activity against PGE2 activated EP1 receptor assessed as ability to inhibit intracellular calcium mobilisation by FLIPR
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 405.84, ALogP 4.86, HBA 5, HBD 1, PSA 77.24, QED 0.5
Compound (SMILES): CC(C)C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: NXFLVWLLWLHTRY-VABKMULXSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibition of cathepsin S
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 472.63, ALogP 3.91, HBA 5, HBD 3, PSA 120.32, QED 0.4
Compound (SMILES): O=C(O)c1cccc(C2=C(c3cc(Cl)ccc3OCc3ccccc3)CCC2)c1
InChIKey: BHIIXYUVEXKWSO-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Inhibition of human EP3 receptor
Measurement: IC50 < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 404.89, ALogP 6.71, HBA 2, HBD 1, PSA 46.53, QED 0.5
Compound (SMILES): COc1ccc(-c2cccc(-c3cc(OC)cc(OC)c3)c2)cc1
InChIKey: MDKFFJFTEBNHAN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): COc1cc(OC)cc(-c2ccccc2-c2ccc(O)cc2)c1
InChIKey: WBVVLROKTBXXTP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 306.36, ALogP 4.74, HBA 3, HBD 1, PSA 38.69, QED 0.76
Compound (SMILES): COc1ccc(-c2ccccc2-c2cc(OC)cc(OC)c2)cc1
InChIKey: YTEAKYDIQLKHMB-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 320.39, ALogP 5.05, HBA 3, HBD 0, PSA 27.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2ccc(-c3cc(O)cc(O)c3)cc2)cc1
InChIKey: DADMQAUVBPTTDT-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): Oc1ccc(-c2cccc(-c3cc(O)cc(O)c3)c2)cc1
InChIKey: LJGAJDBWKXSBGO-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Proapoptotic activity against MDR human HL60R cell line
Measurement: AC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 278.31, ALogP 4.14, HBA 3, HBD 3, PSA 60.69, QED 0.66
Compound (SMILES): COc1ccc(C[C@@H](C#N)NC(=O)[C@H](CC(C)C)NC(=O)OCc2ccccc2)cc1
InChIKey: MBRJRDMYBURHPH-UNMCSNQZSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 423.51, ALogP 3.59, HBA 5, HBD 2, PSA 100.45, QED 0.61
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(OC(C)(C)C)cc1
InChIKey: JCLZMEGDTZWDMD-UPVQGACJSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 465.59, ALogP 4.76, HBA 5, HBD 2, PSA 100.45, QED 0.53
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C#N)Cc1ccc(OCc2ccccc2)cc1
InChIKey: NDBRMEGBLLPQTH-XCZPVHLTSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of recombinant human cathepsin L
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.61, ALogP 5.16, HBA 5, HBD 2, PSA 100.45, QED 0.36
Compound (SMILES): O=C(NCc1ccc(O)cc1O)c1ccc(O)cc1O
InChIKey: SIXBAQROJXVKSF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 275.26, ALogP 1.44, HBA 5, HBD 5, PSA 110.02, QED 0.58
Compound (SMILES): O=C(OC[C@H]1O[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H](OC(=O)c2cc(O)c(O)c(O)c2)[C@@H]1OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIKey: QJYNZEYHSMRWBK-HXSHIISNSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 940.68, ALogP 1.69, HBA 26, HBD 15, PSA 444.18, QED 0.05
Compound (SMILES): NC(=O)c1nc(-c2ccc(C(F)(F)F)cc2)oc1N
InChIKey: DPUNFIBGNOBPIM-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: O15111
Assay: Inhibition of IKK alpha
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 271.2, ALogP 2.04, HBA 4, HBD 2, PSA 95.14, QED 0.87
Compound (SMILES): CN(C)c1ccc(/C=C/C=C/C=C/c2ccc(N(C)C)cc2)cc1
InChIKey: JGQHLETVKDCCET-NRIIQWGUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 837 nM (pChEMBL 6.079999923706055)
Descriptors: MW 318.46, ALogP 5.1, HBA 2, HBD 0, PSA 6.48, QED 0.68
Compound (SMILES): Nc1ccc(/C=C/C=C/C=C/c2ccc(NCCF)cc2)cc1
InChIKey: FVHZSWVKULWXON-CRQXNEITSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Displacement of [125I]2-(4'-dimethylaminophenyl)-6-iodoimidazo[1,2-a]pyridine from beta amyloid peptide in brain tissue at 50 uL
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 308.4, ALogP 4.93, HBA 2, HBD 2, PSA 38.05, QED 0.56
Compound (SMILES): CC(=O)N(c1ccc(S(C)(=O)=O)cc1)C(C)c1cccc(-c2cc(C(C)(C)S(C)(=O)=O)cc3cccnc23)c1
InChIKey: OLDNCOKMXZXSQN-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Ability to block TNFalpha release through inhibition of PDE4 in LPS-stimulated human whole blood
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 564.73, ALogP 5.7, HBA 6, HBD 0, PSA 101.48, QED 0.29
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: MMZOMTNDPGKUIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 399.32, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cccc3F)c2)cc1-c1ncccc1F
InChIKey: LCDOZBPYZHDFGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cncc3F)c2)cc1-c1ncccc1F
InChIKey: CVOASAXXOXOGQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): COc1cc(-c2nnc(Cc3ccc(CCC(=O)O)cc3)o2)ccc1NC(=O)Nc1ccccc1C
InChIKey: LOGCEVKOOFWDAC-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 486.53, ALogP 5.31, HBA 6, HBD 3, PSA 126.58, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)cc1
InChIKey: CQECYVMYMPYNBF-GOSISDBHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 445.52, ALogP 5.4, HBA 3, HBD 4, PSA 107.53, QED 0.37
Compound (SMILES): COc1cc(CC(=O)Nc2ccc([C@H](C)CC(=O)O)cc2)ccc1NC(=O)Nc1ccccc1C
InChIKey: VOCBDNRGLAJDJJ-GOSISDBHSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 475.55, ALogP 5.41, HBA 4, HBD 4, PSA 116.76, QED 0.33
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(-c3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: ZBSUYSJJZKOMOS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 467.53, ALogP 5.47, HBA 4, HBD 3, PSA 100.43, QED 0.34
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)cc1
InChIKey: SNUVKRNTJYMXOK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 454.53, ALogP 5.57, HBA 4, HBD 3, PSA 96.25, QED 0.32
Compound (SMILES): COc1cc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)ccc1NC(=O)Nc1ccccc1C
InChIKey: MOQBCMVOFUTVHS-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Inhibition of integrin alpha-4-beta-1 receptor expressed in Jurkat J6 cells by SPA
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 511.58, ALogP 5.54, HBA 5, HBD 3, PSA 109.66, QED 0.27
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3cccc(CCC(=O)O)c3)c2=O)cc1
InChIKey: SGNBDDWCPLULSJ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccccc3CCC(=O)O)c2=O)cc1
InChIKey: WQAYHUCTNDIWGZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2ncn(Cc3ccc(CCC(=O)O)cc3)n2)cc1
InChIKey: YZGZXEVXJMDQLK-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 455.52, ALogP 4.96, HBA 5, HBD 3, PSA 109.14, QED 0.35
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cn(Cc3ccc(CCC(=O)O)cc3)cn2)cc1
InChIKey: KAOZWLKHAHVFCO-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 454.53, ALogP 5.57, HBA 4, HBD 3, PSA 96.25, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cnn(Cc3ccc(CCC(=O)O)cc3)c2)cc1
InChIKey: PMEAVLJPQNCBGW-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 454.53, ALogP 5.57, HBA 4, HBD 3, PSA 96.25, QED 0.32
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CC(=O)O)cc3)c2=O)cc1
InChIKey: YDSHGKWTPATILZ-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.53, ALogP 5.14, HBA 4, HBD 3, PSA 100.43, QED 0.35
Compound (SMILES): COc1cc(-c2ccn(Cc3ccc(CCC(=O)O)cc3)n2)ccc1NC(=O)Nc1ccccc1C
InChIKey: DNCZRXJEVONPQW-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 484.56, ALogP 5.58, HBA 5, HBD 3, PSA 105.48, QED 0.29
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(C(=O)O)cc3)c2=O)cc1
InChIKey: BEOABKWPNCTOHA-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-1 expressed in jurkat J6 cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 453.5, ALogP 5.21, HBA 4, HBD 3, PSA 100.43, QED 0.37
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: ASHKGQSWULXZOV-SHVIVCPWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 248.28, ALogP 0.27, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: OFSIBXOWPSRGLA-RPFQZYLTSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-2 nACHR expressed in human HEK293 cells
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 246.31, ALogP 1.08, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): O=c1ccccn1CC1CCCNC1
InChIKey: CRXGPVZZFUWGAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 4630 nM (pChEMBL 5.329999923706055)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CN1CCCC(Cn2ccccc2=O)C1
InChIKey: FMWYSRDSTFSEEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 206.29, ALogP 1.19, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1ccccn1CC1CCNCC1
InChIKey: WLPUWPRHPIZJQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CN(C)c1ccc2c(CC(=O)O[C@@H]3CC(=O)c4coc5c4[C@@]3(C)c3ccc4c(c3C5=O)CCC4=O)cc(=O)oc2c1
InChIKey: GMXSPYGTCNQZFR-GOXGLGGOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 551.55, ALogP 4.17, HBA 9, HBD 0, PSA 124.1, QED 0.27
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIKey: GCJHRGSBHDJDMS-XFAFFCHDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q9NZ42
Assay: Inhibition of gamma secretase-mediated total amyloid beta production in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 544.11, ALogP 5.71, HBA 3, HBD 2, PSA 92.5, QED 0.38
Compound (SMILES): O=c1ccccn1CC1CCN(Cc2ccccc2)CC1
InChIKey: JLXAMBVJCCMIFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha2beta2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CC[C@H](OC(=O)Cc3cc(=O)oc4cc(N(C)C)ccc34)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: QVSXUCZWUUCHJC-IXTNMUCTSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 695 nM (pChEMBL 6.159999847412109)
Descriptors: MW 659.69, ALogP 4.29, HBA 12, HBD 0, PSA 151.79, QED 0.2
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(=O)CN(C)c1ccc([N+](=O)[O-])c2nonc12
InChIKey: YQOIVBRBVRWIRB-YMYCCPJLSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 620.57, ALogP 3.1, HBA 14, HBD 0, PSA 194.41, QED 0.21
Compound (SMILES): CN(CC(=O)O[C@@H]1CC(=O)c2coc3c2[C@@]1(C)c1ccc2c(c1C3=O)CCC2=O)c1ccc([N+](=O)[O-])c2nonc12
InChIKey: ZNCVAFNQSVANHZ-NGOKVRLYSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 556.49, ALogP 3.34, HBA 12, HBD 0, PSA 175.95, QED 0.2
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CC[C@H](OC(=O)CN(C)c3ccc([N+](=O)[O-])c4nonc34)[C@@]2(C)C[C@H]1OC(C)=O
InChIKey: KEVHMUKRLYZRKU-WQTLYCGOSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 664.62, ALogP 3.46, HBA 15, HBD 0, PSA 203.64, QED 0.15
Compound (SMILES): COC[C@H]1OC(=O)c2coc3c2[C@@]1(C)C1=C(C3=O)C2CCC(=O)[C@@]2(C)C[C@H]1OC(=O)Cc1cc(=O)oc2cc(N(C)C)ccc12
InChIKey: PWDRROVTSUCBEV-ZLVPXDONSA-N
Target: PI3-kinase p110-alpha/p85-alpha (PROTEIN COMPLEX), Homo sapiens
UniProt: P27986
Assay: Inhibition of PI3 kinase p110alpha/p85-alpha complex
Measurement: IC50 = 10.1 nM (pChEMBL 8)
Descriptors: MW 615.64, ALogP 3.93, HBA 11, HBD 0, PSA 142.56, QED 0.29
Compound (SMILES): CN1C(=O)C(NC(=O)N2CCC(n3c(O)nc4ccccc43)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: VGQYNXXXCZGDOW-UHFFFAOYSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki > 13000 nM (pChEMBL 4.886000156402588)
Descriptors: MW 508.58, ALogP 3.93, HBA 6, HBD 2, PSA 103.06, QED 0.44
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: DVOYYJOBWWTHGZ-HHHXNRCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 522.61, ALogP 4.05, HBA 4, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): CN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: DVOYYJOBWWTHGZ-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Displacement of [125I]CGRP from human cloned CLR/RAMP1 receptor expressed in E10 cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 522.61, ALogP 4.05, HBA 4, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: MMZOMTNDPGKUIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 399.32, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cccc3F)c2)cc1-c1ncccc1F
InChIKey: LCDOZBPYZHDFGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cncc3F)c2)cc1-c1ncccc1F
InChIKey: CVOASAXXOXOGQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): Cn1cc(/C=C2\C(=O)NN=C2c2nccs2)c2cc3c(cc21)OCO3
InChIKey: GZLIBUFWDADIDU-WCIBSUBMSA-N
Target: Cyclin-dependent kinase 1/cyclin B1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14635
Assay: Inhibition of CDK1/CyclinB1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 352.38, ALogP 2.28, HBA 7, HBD 1, PSA 77.74, QED 0.72
Compound (SMILES): Cc1ccccc1NC(=O)Nc1ccc(-c2cccn(Cc3ccc(CCC(=O)O)cc3)c2=O)cc1
InChIKey: RYYQCANRHNEFSA-UHFFFAOYSA-N
Target: Integrin alpha-4/beta-7 (PROTEIN COMPLEX), Homo sapiens
UniProt: P13612
Assay: Binding affinity to integrin alpha-4-beta-7 expressed in jurkat J6 cells
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 481.55, ALogP 5.53, HBA 4, HBD 3, PSA 100.43, QED 0.31
Compound (SMILES): Cc1cc2n(c(=O)c1)CC1CNCC2C1
InChIKey: BMELFMSHGRMUAH-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 204.27, ALogP 0.86, HBA 3, HBD 1, PSA 34.03, QED 0.68
Compound (SMILES): Cc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)s1
InChIKey: GDOJWRLPIHNADV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 286.4, ALogP 2.59, HBA 4, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): C=Cc1ccc2n(c1=O)CC1CNCC2C1
InChIKey: VHMDFCVLQUZHMQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 216.28, ALogP 1.2, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): O=c1c(-c2ccc(F)cc2)ccc2n1CC1CNCC2C1
InChIKey: SYZZNDUHVRATSW-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 284.33, ALogP 2.36, HBA 3, HBD 1, PSA 34.03, QED 0.87
Compound (SMILES): CCCCc1ccc(-c2ccc3n(c2=O)CC2CNCC3C2)cc1
InChIKey: RYTIXJNTYSZOIC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 322.45, ALogP 3.56, HBA 3, HBD 1, PSA 34.03, QED 0.93
Compound (SMILES): O=c1cc(CO)cc2n1CC1CNCC2C1
InChIKey: XEGIBXIZNONLNZ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 220.27, ALogP 0.05, HBA 4, HBD 2, PSA 54.26, QED 0.7
Compound (SMILES): COC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: ASHKGQSWULXZOV-SHVIVCPWSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 248.28, ALogP 0.27, HBA 5, HBD 1, PSA 60.33, QED 0.72
Compound (SMILES): CCC(=O)[C@H]1C2CNCC(C2)c2cccc(=O)n21
InChIKey: OFSIBXOWPSRGLA-RPFQZYLTSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells
Measurement: Ki = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 246.31, ALogP 1.08, HBA 4, HBD 1, PSA 51.1, QED 0.85
Compound (SMILES): O=c1ccccn1CC1CCCNC1
InChIKey: CRXGPVZZFUWGAF-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 18700 nM (pChEMBL 4.730000019073486)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): CN1CCCC(Cn2ccccc2=O)C1
InChIKey: FMWYSRDSTFSEEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 206.29, ALogP 1.19, HBA 3, HBD 0, PSA 25.24, QED 0.73
Compound (SMILES): O=c1ccccn1CC1CCCN(Cc2ccccc2)C1
InChIKey: BVHSHDLWBLTBGD-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 91000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): O=c1ccccn1CC1CCNCC1
InChIKey: WLPUWPRHPIZJQK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12389
Assay: Displacement of [3H]epibatidine from rat alpha-2-beta-4 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 192.26, ALogP 0.85, HBA 3, HBD 1, PSA 34.03, QED 0.75
Compound (SMILES): O=c1ccccn1CC1CCN(Cc2ccccc2)CC1
InChIKey: JLXAMBVJCCMIFT-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Displacement of [3H]epibatidine from rat alpha-3-beta-2 nACHR expressed in human HEK293 cells at 10 uM
Measurement: Ki = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 282.39, ALogP 2.76, HBA 3, HBD 0, PSA 25.24, QED 0.86
Compound (SMILES): CN1C(=O)[C@@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: DVOYYJOBWWTHGZ-HHHXNRCGSA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 4450 nM (pChEMBL 5.349999904632568)
Descriptors: MW 522.61, ALogP 4.05, HBA 4, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): CN1C(=O)[C@H](NC(=O)N2CCC(N3Cc4ccccc4NC3=O)CC2)N=C(c2ccccc2)c2ccccc21
InChIKey: DVOYYJOBWWTHGZ-MHZLTWQESA-N
Target: Calcitonin-gene-related peptide receptor, CALCRL/RAMP1 (PROTEIN COMPLEX), Homo sapiens
UniProt: O60894
Assay: Antagonist activity at human cloned CLR/RAMP1 receptor expressed in E10 cells measured as inhibition of CGRP-mediated cAMP production
Measurement: IC50 = 3640 nM (pChEMBL 5.440000057220459)
Descriptors: MW 522.61, ALogP 4.05, HBA 4, HBD 2, PSA 97.35, QED 0.54
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: MMZOMTNDPGKUIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 399.32, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cccc3F)c2)cc1-c1ncccc1F
InChIKey: LCDOZBPYZHDFGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cncc3F)c2)cc1-c1ncccc1F
InChIKey: CVOASAXXOXOGQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P14867
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha1 receptor plus beta3gamma2
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIKey: GCJHRGSBHDJDMS-XFAFFCHDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q92542
Assay: Inhibition of gamma secretase-mediated total amyloid beta production in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 544.11, ALogP 5.71, HBA 3, HBD 2, PSA 92.5, QED 0.38
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)c(-c4ncc(F)cc4F)c3)cnn2)c(F)c1
InChIKey: MMZOMTNDPGKUIA-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P31644
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 399.32, ALogP 5.57, HBA 3, HBD 0, PSA 38.67, QED 0.42
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cccc3F)c2)cc1-c1ncccc1F
InChIKey: LCDOZBPYZHDFGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cncc3F)c2)cc1-c1ncccc1F
InChIKey: CVOASAXXOXOGQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-3/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha3 receptor plus beta3gamma2
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIKey: GCJHRGSBHDJDMS-XFAFFCHDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q96BI3
Assay: Inhibition of gamma secretase-mediated total amyloid beta production in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 544.11, ALogP 5.71, HBA 3, HBD 2, PSA 92.5, QED 0.38
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIKey: GCJHRGSBHDJDMS-XFAFFCHDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49768
Assay: Inhibition of gamma secretase-mediated total amyloid beta production in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 544.11, ALogP 5.71, HBA 3, HBD 2, PSA 92.5, QED 0.38
Compound (SMILES): CCC[C@H](C(N)=O)[C@@H](CC(C)C)C(=O)N[C@H]1CCCCN(Cc2cccc(-c3ccc(F)c(Cl)c3)c2)C1=O
InChIKey: GCJHRGSBHDJDMS-XFAFFCHDSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: Q8WW43
Assay: Inhibition of gamma secretase-mediated total amyloid beta production in HEK293 cells
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 544.11, ALogP 5.71, HBA 3, HBD 2, PSA 92.5, QED 0.38
Compound (SMILES): CC(=O)Nc1ccc(SC2=C(C(C)C)C(=O)C(=O)c3c2ccc2c3CCCC2(C)C)cc1
InChIKey: FCEPCEYXXOGTDK-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 447.6, ALogP 6.18, HBA 4, HBD 1, PSA 63.24, QED 0.57
Compound (SMILES): COc1ccc2c(=O)cc(C(=O)NC3CCN(Cc4ccc5c(c4)OCO5)CC3)oc2c1
InChIKey: BLVUILRZDGFJPZ-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHr1 assessed as inhibition of MCH-mediated calcium ion release in intact IMR32 cells by FLIPR assay
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 436.46, ALogP 2.92, HBA 7, HBD 1, PSA 90.24, QED 0.66
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cccc3F)c2)cc1-c1ncccc1F
InChIKey: LCDOZBPYZHDFGO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 381.33, ALogP 5.43, HBA 3, HBD 0, PSA 38.67, QED 0.44
Compound (SMILES): O=C(O)C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccccc2o1
InChIKey: PLORMMYDFRWDDE-GMAHTHKFSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 508.59, ALogP 4.74, HBA 6, HBD 3, PSA 107.7, QED 0.36
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C=O)ccc32)cc1
InChIKey: SPULLVSMHOMOCO-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 405.54, ALogP 6, HBA 4, HBD 0, PSA 48.3, QED 0.26
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2ccc3cc(C(N)=O)ccc32)cc1
InChIKey: YZCYTZMIWDBOHZ-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH from rat brain microsomes by RP-HPLC
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 420.55, ALogP 5.29, HBA 4, HBD 1, PSA 74.32, QED 0.38
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIKey: HISKNFWMNKKLHK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid release in human platelet
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 479.57, ALogP 5.68, HBA 6, HBD 1, PSA 94.83, QED 0.24
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CCC1CCC(O)Cc1cccc(Cl)c1
InChIKey: NGRWIKNLASBEQP-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 395.93, ALogP 4.05, HBA 3, HBD 2, PSA 77.84, QED 0.52
Compound (SMILES): O=C(O)CCCCCCN1C(=O)CC[C@@H]1CC[C@@H](O)Cc1cccc(O)c1
InChIKey: IIZAOGXLJXSPNY-PKOBYXMFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 377.48, ALogP 3.1, HBA 4, HBD 3, PSA 98.07, QED 0.49
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1
InChIKey: OFJRNBWSFXEHSA-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibition of human activated protein C
Measurement: Ki > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): Fc1ccc(-c2cnnc(-c3c(F)cncc3F)c2)cc1-c1ncccc1F
InChIKey: CVOASAXXOXOGQG-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]Ro-151788 from recombinant human GABA-Aalpha5 receptor plus beta3gamma2
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 382.32, ALogP 4.82, HBA 4, HBD 0, PSA 51.56, QED 0.48
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2ccc(F)cc2)s1
InChIKey: IWHWHHOQHHCGTQ-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 419.52, ALogP 3.89, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): CCCCCCCCc1ccc(OCC(=O)Cn2cc(C(=O)O)c3cc(C(=O)O)ccc32)cc1
InChIKey: KXTLZIRJKKLWMK-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid release in human platelet
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 465.55, ALogP 5.59, HBA 5, HBD 2, PSA 105.83, QED 0.3
Compound (SMILES): CCCCCCCCCCOc1ccc(OCC(=O)Cn2cc(C(=O)OC)c3cc(C(=O)O)ccc32)cc1
InChIKey: NXDZVUAKVFVDSL-UHFFFAOYSA-N
Target: Cytosolic phospholipase A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47712
Assay: Inhibition of cPLA2-alpha activity assessed by TPA-induced arachidonic acid release in human platelet
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 523.63, ALogP 6.29, HBA 7, HBD 1, PSA 104.06, QED 0.16
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(-c3ccccc3)c2)s1
InChIKey: BCBYBNIDJGIOQL-UXMRNZNESA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 477.63, ALogP 5.42, HBA 4, HBD 2, PSA 77.84, QED 0.39
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2cccc(F)c2)s1
InChIKey: RMYHMNDSXOKJLR-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 419.52, ALogP 3.89, HBA 4, HBD 2, PSA 77.84, QED 0.61
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CCC(O)Cc2ccc(Cl)cc2)s1
InChIKey: MEGLXJYQFSBUAK-ZENAZSQFSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P43115
Assay: Binding affinity to human EP3 receptor expressed in HEK293 cells
Measurement: IC50 > 3200 nM (pChEMBL 5.494999885559082)
Descriptors: MW 435.97, ALogP 4.41, HBA 4, HBD 2, PSA 77.84, QED 0.58
Compound (SMILES): CC(C)C1=C(Nc2ccc([N+](=O)[O-])cc2)c2ccccc2C(=O)C1=O
InChIKey: QTXQNOWOARADNP-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 19080 nM (pChEMBL 4.71999979019165)
Descriptors: MW 336.35, ALogP 3.84, HBA 5, HBD 1, PSA 89.31, QED 0.52
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)cc1
InChIKey: SRSAPNTYWCSITR-FCHUYYIVSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 463.5, ALogP 4.71, HBA 3, HBD 2, PSA 77.84, QED 0.54
Compound (SMILES): O=C(O)c1ccc(CCCN2C(=O)CC[C@@H]2CC[C@@H](O)Cc2cccc(C(F)(F)F)c2)s1
InChIKey: JYZXGURJKNAFPT-ZWKOTPCHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 469.52, ALogP 4.77, HBA 4, HBD 2, PSA 77.84, QED 0.53
Compound (SMILES): Cc1ccc(NC2=C(C(C)C)C(=O)C(=O)c3ccccc32)cc1
InChIKey: JFLZSYUNGPXQEX-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory activity against human PTP1B
Measurement: IC50 = 19590 nM (pChEMBL 4.710000038146973)
Descriptors: MW 305.38, ALogP 4.24, HBA 3, HBD 1, PSA 46.17, QED 0.86
Compound (SMILES): N#Cc1cccc(C[C@H](O)CC[C@H]2CCC(=O)N2CCCCCCC(=O)O)c1
InChIKey: GZYGDVPAEYSBBK-VQTJNVASSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43114
Assay: Activity at rat EP4 transfected in HEK293 cells by cAMP accumulation
Measurement: EC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 386.49, ALogP 3.27, HBA 4, HBD 2, PSA 101.63, QED 0.54
Compound (SMILES): C[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: CCRYLYQFZRTTLY-SBUREZEXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 9670 nM (pChEMBL 5.010000228881836)
Descriptors: MW 499.03, ALogP 5.94, HBA 5, HBD 2, PSA 70.4, QED 0.4
Compound (SMILES): CS(=O)(=O)CC[C@@H](CN1CCc2cc(F)ccc21)NC(=O)[C@H](CC1CCCCC1)Nc1nc2ccc(Cl)cc2o1
InChIKey: FSXZTYDYWLKOJJ-ZCYQVOJMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of Cathepsin L
Measurement: Ki = 369 nM (pChEMBL 6.429999828338623)
Descriptors: MW 591.15, ALogP 5.35, HBA 7, HBD 2, PSA 104.54, QED 0.31