lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(c1cc(Cl)cc(Cl)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: UCQRXBZYKFZLPN-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 634.44, ALogP 6.58, HBA 4, HBD 1, PSA 55.89, QED 0.32
Compound (SMILES): COc1cc(OC)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: ANCRAJKTKYCZOD-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 625.6, ALogP 5.29, HBA 6, HBD 1, PSA 74.35, QED 0.35
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: QHHWMOKQVCJRPS-KRWDZBQOSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity of compound was determined against thyroid hormone receptor beta 1
Measurement: Kd = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 343.42, ALogP 3.88, HBA 4, HBD 3, PSA 92.78, QED 0.74
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CC=CC1
InChIKey: MACAGOCXWBPXTQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 236.27, ALogP 1.71, HBA 4, HBD 0, PSA 55.45, QED 0.7
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)C1CCCCC1
InChIKey: MMDRSNFCQKSEBA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 3.11, HBA 4, HBD 0, PSA 55.45, QED 0.84
Compound (SMILES): CCOC(=O)C1CCN(C(=O)n2oc(=O)c(C(C)C)c2C)CC1
InChIKey: POIJXCRUOGNAHC-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 324.38, ALogP 2.12, HBA 6, HBD 0, PSA 81.75, QED 0.8
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(O)CC1
InChIKey: NRDCIVABDKXKAM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 268.31, ALogP 1.3, HBA 5, HBD 1, PSA 75.68, QED 0.83
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(=O)CC1
InChIKey: YQGSMIHIFOUGQP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 266.3, ALogP 1.51, HBA 5, HBD 0, PSA 72.52, QED 0.77
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3N)CC2)CC1
InChIKey: SIGNOFGQWWUQJS-QCWLDUFUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 527.51, ALogP 5.1, HBA 5, HBD 1, PSA 71.16, QED 0.33
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC1CCCCC1
InChIKey: WSQKKWVOOOLTHJ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 416.05, ALogP 6.99, HBA 2, HBD 0, PSA 3.24, QED 0.47
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)C(C1CC1)C1CC1
InChIKey: PSQXEYSWQHCNDE-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]o-CRF binding to human Corticotropin releasing factor receptor 1 expressed in CHO cells.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 374.92, ALogP 4.55, HBA 5, HBD 0, PSA 43.18, QED 0.68
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)CCCC2(C)C
InChIKey: CMBRTFQBQGEDHH-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at RXRbeta (unknown origin)
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCCCCc2ccccc2)cc1
InChIKey: HSVNNPJEZQWEKQ-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 323.44, ALogP 3.66, HBA 2, HBD 3, PSA 64.98, QED 0.41
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccccc1
InChIKey: RCLSTPIEXORMJO-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 288.35, ALogP 2.97, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C(=O)c2ccccc2)CC1
InChIKey: QYRWRPGOXJDFSP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 356.42, ALogP 3.44, HBA 5, HBD 0, PSA 72.52, QED 0.79
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)cccc3O)CC2)CC1
InChIKey: JLFLNZCJUVHUGI-XLVZBRSZSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 528.49, ALogP 5.22, HBA 5, HBD 1, PSA 65.37, QED 0.43
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)c(Cl)c1
InChIKey: FXXODVQDKRTWKN-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 478.9, ALogP 7.92, HBA 2, HBD 0, PSA 3.24, QED 0.33
Compound (SMILES): CO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(N)cccc3Cl)CC2)CC1
InChIKey: KHXJCLMSOWKPMR-BGABXYSRSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 547.93, ALogP 5.44, HBA 5, HBD 1, PSA 71.16, QED 0.31
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1cccc(Cl)c1
InChIKey: DMRFUCYLTMVYCS-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.45, ALogP 7.26, HBA 2, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): O=C(c1cc(F)cc(F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: RSRKUMMFMMRVHW-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 601.53, ALogP 5.55, HBA 4, HBD 1, PSA 55.89, QED 0.39
Compound (SMILES): Cc1c(CN(C)c2cc3ccccc3[nH]2)c(=O)on1C(=O)N1CCCCC1
InChIKey: UXIUBZDUPGNQBW-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 177 nM (pChEMBL 6.75)
Descriptors: MW 368.44, ALogP 3.32, HBA 5, HBD 1, PSA 74.48, QED 0.77
Compound (SMILES): Cc1cc(C[C@H](N)C(=O)O)cc(C)c1Cc1ccc(O)c(C(C)C)c1
InChIKey: JLTOIASKHIIHGN-IBGZPJMESA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity of compound was determined against thyroid hormone receptor beta 1
Measurement: Kd = 1.26 nM (pChEMBL 8.899999618530273)
Descriptors: MW 341.45, ALogP 3.68, HBA 3, HBD 3, PSA 83.55, QED 0.75
Compound (SMILES): Cc1cc(OCC(=O)O)cc(C)c1Oc1ccc(O)c(C(C)C)c1
InChIKey: OVTCIUMSNPONAS-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: Binding affinity of compound was determined against thyroid hormone receptor beta 1
Measurement: Kd = 0.36 nM (pChEMBL 9.4399995803833)
Descriptors: MW 330.38, ALogP 4.39, HBA 4, HBD 2, PSA 75.99, QED 0.82
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCc2ccccc21
InChIKey: PANJZDWZVPHSFL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 300.36, ALogP 3.29, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Cl)cc1
InChIKey: YFVOLUIACKGBQW-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 444.45, ALogP 7.26, HBA 2, HBD 0, PSA 3.24, QED 0.37
Compound (SMILES): CC(C)(C)c1ccc(C[N+](C)(C)CCCN2c3ccccc3Sc3ccc(Cl)cc32)cc1
InChIKey: XKNWWXYUMFBFGI-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 466.11, ALogP 7.91, HBA 2, HBD 0, PSA 3.24, QED 0.34
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(OCc2ccccc2)cc1
InChIKey: LSYBYGJFFLWZJR-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 516.13, ALogP 8.19, HBA 3, HBD 0, PSA 12.47, QED 0.21
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)Cc1ccc(Br)cc1
InChIKey: GQMRLLQNWQUYAQ-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 488.9, ALogP 7.37, HBA 2, HBD 0, PSA 3.24, QED 0.33
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MUQJKGMXKAWCJF-HKBQPEDESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 593.6, ALogP 5.89, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(CC2CC2)CCC314
InChIKey: UFCMYJRMNDFUEW-YQZVXKFSSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 527.58, ALogP 3.35, HBA 7, HBD 1, PSA 111.01, QED 0.33
Compound (SMILES): COc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@]4(NC(=O)/C=C/c5ccc([N+](=O)[O-])cc5)C(C2)N(C)CCC314
InChIKey: OIFWWNKFALFTTK-WJLVKOQPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 374 nM (pChEMBL 6.429999828338623)
Descriptors: MW 501.54, ALogP 2.96, HBA 7, HBD 1, PSA 111.01, QED 0.38
Compound (SMILES): Cc1c(-c2ccccc2)c(=O)on1C(=O)N1CCCCC1
InChIKey: LORGRNMIKLJAPQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.33, ALogP 2.87, HBA 4, HBD 0, PSA 55.45, QED 0.81
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)NC(C)(C)C
InChIKey: NXSRFPFYJDVTQN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 240.3, ALogP 2.23, HBA 4, HBD 1, PSA 64.24, QED 0.82
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)CCC#N
InChIKey: ZXWGZOBPOZUQAS-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 251.29, ALogP 1.69, HBA 5, HBD 0, PSA 79.24, QED 0.82
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: MUQJKGMXKAWCJF-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 593.6, ALogP 5.89, HBA 4, HBD 1, PSA 55.89, QED 0.37
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)Cc4c[nH]c5ccccc45)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: PAHVPEPWQTXJBD-CWTKIQHKSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 689.69, ALogP 5.27, HBA 5, HBD 3, PSA 114.77, QED 0.23
Compound (SMILES): Cc1ccc(CN(C)C(=O)n2oc(=O)c(C(C)C)c2C)cc1
InChIKey: HWQDSUMYRLFRNU-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 302.37, ALogP 3.28, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(CC3CCN(C4CCN(C(=O)c5ccc(F)c6ccccc56)CC4)CC3)cc2)cc1
InChIKey: XVOCHVRQMXWEQB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibitory activity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 600.76, ALogP 6.38, HBA 5, HBD 0, PSA 66.92, QED 0.25
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1ccco1
InChIKey: PJNVXONJCBQJKD-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 278.31, ALogP 2.57, HBA 5, HBD 0, PSA 68.59, QED 0.86
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@@H](N)Cc4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: NOGCECXKCJDXDN-ACHIHNKUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 650.65, ALogP 4.79, HBA 5, HBD 2, PSA 98.98, QED 0.37
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2ccc(C(F)(F)F)cc2)CC1
InChIKey: NMRYGYICRBFAPL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 396.41, ALogP 4.74, HBA 4, HBD 0, PSA 55.45, QED 0.74
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(c2ccc(C(C)(C)C)cc2)CC1
InChIKey: HRIDENLUHYQDNF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 384.52, ALogP 5.02, HBA 4, HBD 0, PSA 55.45, QED 0.73
Compound (SMILES): CCO/N=C(\c1ccc(Br)cc1)C1CCN(C2(C)CCN(C(=O)c3c(C)ccnc3C)CC2)CC1
InChIKey: UCANOSVRVFBCJE-GKPLWNPISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of RANTES binding to C-C chemokine receptor type 5
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 541.53, ALogP 5.61, HBA 5, HBD 0, PSA 58.03, QED 0.35
Compound (SMILES): Cc1cc2c(cc1C(=O)c1ccccc1C(=O)O)C(C)(C)CCC2(C)C
InChIKey: TVFDRZUBPCJTOL-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 350.46, ALogP 5.27, HBA 2, HBD 1, PSA 54.37, QED 0.77
Compound (SMILES): Cc1cc2c(cc1Oc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: RFZRCCVCGACDPY-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 338.45, ALogP 5.83, HBA 2, HBD 1, PSA 46.53, QED 0.77
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)CCc1ccccc1
InChIKey: BVFZHOCJRHPZQA-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 302.37, ALogP 3.02, HBA 4, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): NC[C@@H]1C=C[C@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-POYBYMJQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 11481.54 nM (pChEMBL 4.940000057220459)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-XPUUQOCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 218.78 nM (pChEMBL 6.659999847412109)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: KWWHIDCVULQSFZ-POYBYMJQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H3 receptor
Measurement: EC50 = 776.25 nM (pChEMBL 6.110000133514404)
Descriptors: MW 167.21, ALogP 0.59, HBA 3, HBD 2, PSA 63.93, QED 0.68
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N(C)Cc1cccs1
InChIKey: SDWXGFHYHUHBFP-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 294.38, ALogP 3.03, HBA 5, HBD 0, PSA 55.45, QED 0.87
Compound (SMILES): c1ccc(COC[C@@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-DZGCQCFKSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C=C[C@@]3(NC(=O)/C=C/c2ccc([N+](=O)[O-])cc2)C1C5
InChIKey: JOJXGDIGJKCTPG-RNWHYHCYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity against delta opioid receptor from calf frontal cortex.
Measurement: IC50 = 4.35 nM (pChEMBL 8.359999656677246)
Descriptors: MW 473.49, ALogP 2.27, HBA 7, HBD 2, PSA 122.01, QED 0.4
Compound (SMILES): CCCN(C/C=C/I)C1CCc2ccc(O)cc2C1
InChIKey: RTMIJLQPWFKAFE-FPYGCLRLSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity was tested against dopamine receptor D3 in rat striatal membrane homogenate
Measurement: Kd = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 371.26, ALogP 3.91, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)Nc1ccccc1
InChIKey: YUAMRUGGYORQMM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 260.29, ALogP 2.95, HBA 4, HBD 1, PSA 64.24, QED 0.9
Compound (SMILES): Cc1ccc(C2CCN(C(=O)n3oc(=O)c(C(C)C)c3C)CC2)cc1
InChIKey: XCBVKXKTPQDRPF-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 342.44, ALogP 4.03, HBA 4, HBD 0, PSA 55.45, QED 0.83
Compound (SMILES): CCC[C@@H]1N=C(N)O[C@@H]1CCC
InChIKey: LRHNWJTUXJXJRP-JGVFFNPUSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 170.26, ALogP 1.67, HBA 3, HBD 1, PSA 47.61, QED 0.7
Compound (SMILES): CCCCC[C@@H]1N=C(N)O[C@@H]1C
InChIKey: BUDMJYOFRMUMSR-SFYZADRCSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 170.26, ALogP 1.67, HBA 3, HBD 1, PSA 47.61, QED 0.65
Compound (SMILES): CCC[C@@H]1N=C(N)O[C@@H]1C
InChIKey: PKWLPWWYKVMMNO-RITPCOANSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 142.2, ALogP 0.89, HBA 3, HBD 1, PSA 47.61, QED 0.62
Compound (SMILES): CC[C@@H]1N=C(N)O[C@@H]1CC
InChIKey: KYKDCIRQVPPSOP-NTSWFWBYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 142.2, ALogP 0.89, HBA 3, HBD 1, PSA 47.61, QED 0.62
Compound (SMILES): CCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: SJIMHAZVVWCGGD-JLMCIHFGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 7217 nM (pChEMBL 5.139999866485596)
Descriptors: MW 314.86, ALogP 4.57, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): Cc1cc2c(cc1Cc1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: GGMOAAYTTMGFAE-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 336.48, ALogP 5.63, HBA 1, HBD 1, PSA 37.3, QED 0.79
Compound (SMILES): Cc1ccc(C(=O)NC(=N)NCCc2ccccc2)cc1
InChIKey: ZVURELUSYUBEQF-UHFFFAOYSA-N
Target: Sodium channel protein type 5 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q14524
Assay: Inhibition of sodium channel blockade in CHO cells expressing human cardiac (hHI) sodium channel
Measurement: IC50 = 5650 nM (pChEMBL 5.25)
Descriptors: MW 281.36, ALogP 2.49, HBA 2, HBD 3, PSA 64.98, QED 0.6
Compound (SMILES): NC[C@@H]1C=C[C@@H](c2c[nH]cn2)O1
InChIKey: DCDBUDNURLZBED-XPUUQOCRSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 165.2, ALogP 0.36, HBA 3, HBD 2, PSA 63.93, QED 0.62
Compound (SMILES): NC1=NCC(CBr)O1
InChIKey: DCJDVEKKUOXALB-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 179.02, ALogP 0.09, HBA 3, HBD 1, PSA 47.61, QED 0.58
Compound (SMILES): CC1CN=C(N)O1
InChIKey: ZHFKVNRMZIOKGZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 100.12, ALogP -0.28, HBA 3, HBD 1, PSA 47.61, QED 0.45
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(C(=O)[C@H](N)c4ccccc4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: AKWFEANKAWGNIH-XDFJSJKPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 636.62, ALogP 4.92, HBA 5, HBD 2, PSA 98.98, QED 0.38
Compound (SMILES): CC(=O)Nc1nc(CN2CCC(NCC(=O)N3CCN(C(=O)c4cc(C)cc(C)c4)C[C@H]3c3ccc(Cl)c(Cl)c3)CC2)cs1
InChIKey: PTIYKSDBVLRZAO-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 657.67, ALogP 5.31, HBA 7, HBD 2, PSA 97.88, QED 0.34
Compound (SMILES): Cc1cc(C)cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4cc[nH]c4)CC3)[C@H](c3ccc(Cl)c(Cl)c3)C2)c1
InChIKey: KIZBDFRCUJNMND-LJAQVGFWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 582.58, ALogP 5.22, HBA 4, HBD 2, PSA 71.68, QED 0.4
Compound (SMILES): N[C@@H](c1ccc(Cl)cc1)[C@@H]1CCN1C(c1ccccc1)c1ccccc1
InChIKey: CITUWUCPAPAZQE-VXKWHMMOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 362.9, ALogP 5.2, HBA 2, HBD 1, PSA 29.26, QED 0.68
Compound (SMILES): COc1ccc([C@H](N)[C@@H]2CCN2C(c2ccccc2)c2ccccc2)cc1
InChIKey: JNBBLYXYLWVZBN-GOTSBHOMSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 865 nM (pChEMBL 6.059999942779541)
Descriptors: MW 358.49, ALogP 4.56, HBA 3, HBD 1, PSA 38.49, QED 0.7
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CC(C)CCC1C
InChIKey: CKDIFLMYTPDDCV-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 280.37, ALogP 2.96, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCCC(C)(C)C1
InChIKey: NCEXOMOURHLMBI-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 280.37, ALogP 2.96, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CC(C)CC(C)C1
InChIKey: QHIHWVFGLMAKMM-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 280.37, ALogP 2.82, HBA 4, HBD 0, PSA 55.45, QED 0.79
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WPRPVWTQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-WCBMZHEXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [3H]Nalpha-methylhistamine from human histamine H3 receptor expressed in human SK-N-MC cells
Measurement: Ki = 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): CC[C@@H]1N=C(N)O[C@H]1CC
InChIKey: KYKDCIRQVPPSOP-WDSKDSINSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 142.2, ALogP 0.89, HBA 3, HBD 1, PSA 47.61, QED 0.62
Compound (SMILES): CC[C@@H]1N=C(N)O[C@H]1C
InChIKey: KHXXSTHNMREFPM-WHFBIAKZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 128.18, ALogP 0.5, HBA 3, HBD 1, PSA 47.61, QED 0.56
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)CC(=O)C12CC3CC(CC(C3)C1)C2
InChIKey: VVJDVYPRJHEPGT-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 496.14, ALogP 7.19, HBA 3, HBD 0, PSA 20.31, QED 0.38
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)C(c1ccccc1)c1ccccc1
InChIKey: KISYYIILFHZTFF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 486.1, ALogP 8.2, HBA 2, HBD 0, PSA 3.24, QED 0.24
Compound (SMILES): O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)[C@@H](c2ccc(Cl)c(Cl)c2)C1
InChIKey: WSYQSMJFBSIBRN-GDLZYMKVSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 701.54, ALogP 7.31, HBA 4, HBD 1, PSA 55.89, QED 0.26
Compound (SMILES): O=C(c1cc(Br)cc(Br)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: QRZABLVSQLMLCO-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 723.34, ALogP 6.8, HBA 4, HBD 1, PSA 55.89, QED 0.29
Compound (SMILES): O=C(c1cc(O)cc(O)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccc(Cl)c(Cl)c2)C1
InChIKey: VLRUJAUNTLRVJZ-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 597.54, ALogP 4.68, HBA 6, HBD 3, PSA 96.35, QED 0.37
Compound (SMILES): CCC[C@@H]1N=C(N)O[C@H]1C
InChIKey: PKWLPWWYKVMMNO-WDSKDSINSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 142.2, ALogP 0.89, HBA 3, HBD 1, PSA 47.61, QED 0.62
Compound (SMILES): CCC(c1ccccc1)N1CC[C@H]1[C@@H](N)c1cccc(Cl)c1
InChIKey: SJIMHAZVVWCGGD-MNNMKWMVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 8067 nM (pChEMBL 5.090000152587891)
Descriptors: MW 314.86, ALogP 4.57, HBA 2, HBD 1, PSA 29.26, QED 0.88
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(O)(c2ccccc2)CC1
InChIKey: SILUHPKLQGKATN-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 344.41, ALogP 2.82, HBA 5, HBD 1, PSA 75.68, QED 0.91
Compound (SMILES): C[N+](C)(CCCN1c2ccccc2Sc2ccc(Cl)cc21)c1ccc2ccccc2c1
InChIKey: HZEMGIIPIAHLJA-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione reductase
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 446.04, ALogP 7.75, HBA 2, HBD 0, PSA 3.24, QED 0.29
Compound (SMILES): CCCCC(c1ccccc1)N1CC[C@H]1[C@H](N)c1cccc(Cl)c1
InChIKey: XGJBQLUMKAYNAP-GJGLBJJNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at human opioid receptor mu 1 was determined by using [3H]diprenorphine radioligand in CHO cell membranes at a concentration of 0.12 nM
Measurement: Ki = 1815 nM (pChEMBL 5.739999771118164)
Descriptors: MW 342.91, ALogP 5.35, HBA 2, HBD 1, PSA 29.26, QED 0.73
Compound (SMILES): C=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIKey: ALRYLNXZUBATMZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.47, ALogP 5.5, HBA 2, HBD 1, PSA 50.19, QED 0.8
Compound (SMILES): CC[C@@H]1OC(N)=N[C@H]1C
InChIKey: PDSCDFTZWQFMTC-WHFBIAKZSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 128.18, ALogP 0.5, HBA 3, HBD 1, PSA 47.61, QED 0.56
Compound (SMILES): C[C@@H]1N=C(N)O[C@@H]1C
InChIKey: CBBZZWUQMBKNEY-IUYQGCFVSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z0J4
Assay: Inhibition of neuronal nitric oxide synthase (nNOS) in mice
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 114.15, ALogP 0.11, HBA 3, HBD 1, PSA 47.61, QED 0.49
Compound (SMILES): Cc1cc2c(cc1C(C)(C)c1ccc(C(=O)O)cc1)C(C)(C)CCC2(C)C
InChIKey: PMIFCTYXFYHHCF-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Mus musculus
UniProt: P28704
Assay: Ability to activate gene expression at Retinoic acid receptor RXR-beta was evaluated in a cotransfection assay.
Measurement: EC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 364.53, ALogP 6.37, HBA 1, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCC(C(=O)N(C)C)CC1
InChIKey: KRKLXOUKCLVHLQ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of HSL in Wistar rat isolated fat cells by spectrophotometric assay
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 323.39, ALogP 1.64, HBA 5, HBD 0, PSA 75.76, QED 0.83
Compound (SMILES): C/N=C(\NC#N)NC[C@H]1CC[C@@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-SCZZXKLOSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Inhibition of the forskolin-stimulated cAMP production in SK-N-MC cells expressing human Histamine H4 receptor
Measurement: EC50 = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): C/N=C(\NC#N)NC[C@H]1CC[C@H](c2c[nH]cn2)O1
InChIKey: CCOQWVUQXNRKKP-PSASIEDQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 2187.76 nM (pChEMBL 5.659999847412109)
Descriptors: MW 248.29, ALogP 0.28, HBA 4, HBD 3, PSA 98.12, QED 0.31
Compound (SMILES): CC(C)C[C@H](CN(O)C=O)C(=O)NC(=O)[C@H](C)N
InChIKey: UZQQSSXSYSWTCT-DTWKUNHWSA-N
Target: Thermolysin (SINGLE PROTEIN), Bacillus thermoproteolyticus
UniProt: P00800
Assay: Inhibitory activity against thermolysin
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 259.31, ALogP -0.51, HBA 5, HBD 3, PSA 112.73, QED 0.32
Compound (SMILES): C=CCN1CCC=C(c2csc(N)n2)C1
InChIKey: JMEQXIANNKFBTB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 257 nM (pChEMBL 6.590000152587891)
Descriptors: MW 221.33, ALogP 2, HBA 4, HBD 1, PSA 42.15, QED 0.79
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: YWQADNDOSHAXBY-ZHACJKMWSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 488.5, ALogP 6.47, HBA 4, HBD 1, PSA 59.06, QED 0.39
Compound (SMILES): O=S(=O)(/C=C/c1ccc(F)c(F)c1)Nc1nc(-c2ccccc2)c(-c2ccccc2)s1
InChIKey: CQSRWNSLQYMOJI-BUHFOSPRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 454.52, ALogP 6.17, HBA 4, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): CC(C)C[C@@H](C(N)=O)N1CN(C(=O)CNC(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)[C@@H](Cc2ccccc2)C1=O
InChIKey: DCKGMGBQOKQQDP-HJOGWXRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 was determined using U69,593 as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.66, ALogP -0.37, HBA 7, HBD 5, PSA 188.16, QED 0.22
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)N1CN(C(=O)CNC(=O)[C@@H](N)Cc2ccc(O)cc2)CC1=O)C(N)=O
InChIKey: HOQWNXUMXBJTHL-HJOGWXRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 was determined using U69,593 as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.66, ALogP -0.37, HBA 7, HBD 5, PSA 188.16, QED 0.22
Compound (SMILES): c1ccc(COC[C@H]2CC[C@H](c3c[nH]cn3)O2)cc1
InChIKey: RETVAMKTDRMQFH-UKRRQHHQSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Histamine H3 receptor competition binding using [3H]Na-methylhistamine
Measurement: Ki = 245.47 nM (pChEMBL 6.610000133514404)
Descriptors: MW 258.32, ALogP 2.85, HBA 3, HBD 1, PSA 47.14, QED 0.9
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2cc(F)ccc2c1)[C@H](O)C(=O)NO
InChIKey: OYZQESBTDIZNIE-HKBOAZHASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.47, ALogP 1.22, HBA 5, HBD 5, PSA 141.75, QED 0.24
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc(C)cc2)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: UQLXZIMZWXRENI-BUHFOSPRSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 466.55, ALogP 6.5, HBA 4, HBD 1, PSA 59.06, QED 0.43
Compound (SMILES): CCCCc1ccc(/C=C/S(=O)(=O)Nc2nc(-c3ccc(-c4ccccc4)cc3)c(CCC)s2)cc1
InChIKey: BNPGEAZLOCGDRW-QURGRASLSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 516.73, ALogP 8.18, HBA 4, HBD 1, PSA 59.06, QED 0.22
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(C(F)(F)F)cc1
InChIKey: LEZOGQIPZGNLHW-OUKQBFOZSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 486.97, ALogP 6.85, HBA 4, HBD 1, PSA 59.06, QED 0.4
Compound (SMILES): CCCc1sc(NS(=O)(=O)/C=C/c2ccc3ccccc3c2)nc1-c1ccc(-c2ccccc2)cc1
InChIKey: VZRXLVZKTFWEOG-FMQUCBEESA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 57000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 510.68, ALogP 8, HBA 4, HBD 1, PSA 59.06, QED 0.23
Compound (SMILES): Cc1sc(NS(=O)(=O)/C=C/c2ccccc2Cl)nc1-c1ccc(Cl)cc1
InChIKey: UWBJIJJFQAHWFY-ZHACJKMWSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 425.36, ALogP 5.84, HBA 4, HBD 1, PSA 59.06, QED 0.56
Compound (SMILES): O=S(=O)(/C=C/c1ccccc1Cl)Nc1nc(-c2ccc(Cl)cc2)cs1
InChIKey: ZAHOUPABGRXZET-MDZDMXLPSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 411.33, ALogP 5.53, HBA 4, HBD 1, PSA 59.06, QED 0.6
Compound (SMILES): O=C(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCN(C(=O)CNC2CCN(Cc3ccccc3)CC2)C(c2ccccc2)C1
InChIKey: IORNNFZUEYOWBO-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 646.68, ALogP 5.93, HBA 4, HBD 1, PSA 55.89, QED 0.31
Compound (SMILES): O=C(CN(NC1CCN(Cc2ccccc2)CC1)NC1CCN(Cc2ccccc2)CC1)N1CCN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC1c1ccc(Cl)c(Cl)c1
InChIKey: NYSHXYQZVIXQLS-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 890.84, ALogP 9.06, HBA 7, HBD 2, PSA 57.33, QED 0.1
Compound (SMILES): C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2
InChIKey: XNAPXGWQBFMCAZ-UHFFFAOYSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Agonist activity at RXRbeta (unknown origin)
Measurement: EC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 320.43, ALogP 5.37, HBA 1, HBD 1, PSA 37.3, QED 0.83
Compound (SMILES): COc1cc(C(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RMHALYQZHFLFFL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 655.62, ALogP 5.3, HBA 7, HBD 1, PSA 83.58, QED 0.32
Compound (SMILES): COc1cc(CC(=O)N2CCN(C(=O)CNC3CCN(Cc4ccccc4)CC3)C(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: STZNIAPDQODKPV-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity in membrane preparations containing recombinant human Tachykinin receptor 2 in CHO cells by using [3H]NKA as the radioligand.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 669.65, ALogP 5.23, HBA 7, HBD 1, PSA 83.58, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CN1CN[C@@H](Cc2ccc(O)cc2)C1=O)C(N)=O
InChIKey: LLHPWKIBWLLBLR-HJOGWXRNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Binding affinity towards Opioid receptor kappa 1 was determined using U69,593 as the radioligand.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 566.66, ALogP -0.45, HBA 7, HBD 6, PSA 182.96, QED 0.18
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(C)CC1
InChIKey: HKLCFVIKGGOOJL-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of human recombinant hormone sensitive lipase (HSL)
Measurement: IC50 = 314 nM (pChEMBL 6.5)
Descriptors: MW 267.33, ALogP 1.09, HBA 5, HBD 0, PSA 58.69, QED 0.76
Compound (SMILES): Cc1sc(NS(=O)(=O)/C=C/c2ccc(F)c(F)c2)nc1-c1ccc(Cl)cc1
InChIKey: NAWXNZODUFRWRS-CMDGGOBGSA-N
Target: Dual specificity protein phosphatase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51452
Assay: In vitro inhibitory activity against human recombinant VHR phosphatase enzyme
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 426.9, ALogP 5.46, HBA 4, HBD 1, PSA 59.06, QED 0.59
Compound (SMILES): CCN1CCC=C(c2csc(N)n2)C1
InChIKey: CSGZCYPSSIETMO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H]N-propylnorapomorphine binding to Dopamine receptor D2 of rat striatal membranes
Measurement: IC50 = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 209.32, ALogP 1.83, HBA 4, HBD 1, PSA 42.15, QED 0.81
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc2ccc(F)cc2c1)[C@H](O)C(=O)NO
InChIKey: GNPAIDLIYRBNSS-HKBOAZHASA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 453.47, ALogP 1.22, HBA 5, HBD 5, PSA 141.75, QED 0.24
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1nc2ccccc2s1)[C@H](O)C(=O)NO
InChIKey: MZPHSEVZVLKPSW-XUWXXGDYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease (MMP-1)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 442.5, ALogP 0.53, HBA 7, HBD 5, PSA 154.64, QED 0.24
Compound (SMILES): Cc1c(C(C)C)c(=O)on1C(=O)N1CCN(Cc2ccccc2)CC1
InChIKey: QOFXNCTZQHCZEJ-UHFFFAOYSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Homo sapiens
UniProt: Q05469
Assay: Inhibition of forskolin-stimulated lipolysis in differentiated 3T3-L1 cells
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 343.43, ALogP 2.66, HBA 5, HBD 0, PSA 58.69, QED 0.86