lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(=O)C1=C(COC(C)=O)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
InChIKey: WGAJEQINWUJXSX-QHGLUPRGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 335.77, ALogP -0.01, HBA 6, HBD 0, PSA 97.82, QED 0.41
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](Sc3ccccn3)S(=O)(=O)C12
InChIKey: BKSUEUKAQBRNHT-KAKCIXEOSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 410.52, ALogP 2, HBA 7, HBD 0, PSA 93.64, QED 0.7
Compound (SMILES): COc1ccc(-c2c(C#N)c3n(Cc4ccccc4F)cc(C(=O)OC(C)C)c(=O)n3c2CN(C)CCc2ccccn2)cc1
InChIKey: MAZZXZLCOHJYLY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 607.69, ALogP 5.47, HBA 9, HBD 0, PSA 101.86, QED 0.18
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccc3)n2c1=O
InChIKey: SCQZUTFMWNDLMQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 652.74, ALogP 6.85, HBA 8, HBD 0, PSA 88.97, QED 0.13
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccncc3)n2c1=O
InChIKey: BYLUGJPYXQURNV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 653.73, ALogP 6.25, HBA 9, HBD 0, PSA 101.86, QED 0.14
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3nnnn3C)CS(=O)(=O)C12
InChIKey: APHYQGCBQJNXPO-NKUHCKNESA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 415.5, ALogP -0.22, HBA 10, HBD 0, PSA 124.35, QED 0.47
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)CS(=O)(=O)C12
InChIKey: TVWTXHGHVXYFKQ-LBAUFKAWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 435.49, ALogP 0.05, HBA 10, HBD 0, PSA 124.35, QED 0.35
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)c3ccccc3)=C(CSc3nnnn3C)[C@@H](Sc3nnnn3C)S(=O)(=O)C12
InChIKey: FRKBCTPLDZIVTP-NZEUDUFCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 549.62, ALogP -0.31, HBA 15, HBD 0, PSA 167.95, QED 0.2
Compound (SMILES): CCc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CSC(=O)c1ccccc1
InChIKey: GNDZHYWVELXVFR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 397.5, ALogP 3.8, HBA 4, HBD 1, PSA 74.68, QED 0.8
Compound (SMILES): CCCn1c(=O)c2nc(C(CC)c3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: ZFUJDWYGRZXMJC-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity carried out with [3H]cyclohexyladenosine in guinea pig forebrain membranes against adenosine A1 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 354.45, ALogP 3.25, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccccc3C(F)(F)F)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: MBCZMDSALKGQPM-NGKSUJSQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 1.32 nM (pChEMBL 8.880000114440918)
Descriptors: MW 788.79, ALogP 4.28, HBA 9, HBD 4, PSA 132.19, QED 0.15
Compound (SMILES): N#Cc1cccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)c1
InChIKey: QAEDTXWPNADCED-SSWFPHBZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 745.8, ALogP 3.13, HBA 10, HBD 4, PSA 155.98, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(F)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: MDIRMTMAUIDUHR-KRXYOAFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 738.78, ALogP 3.4, HBA 9, HBD 4, PSA 132.19, QED 0.15
Compound (SMILES): CCSC1CN(C)CCc2cc(Cl)c(O)cc21
InChIKey: VVFBHNJTTAXEPI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 271.81, ALogP 3.33, HBA 3, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c3ccc4ccccc4c3)S(=O)(=O)C12
InChIKey: IDLCVXBOHGAZFT-IAZWUMQMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 471.53, ALogP 2.82, HBA 7, HBD 0, PSA 107.05, QED 0.5
Compound (SMILES): COC(=O)[C@@H](CC(C)C)NC(=O)CNC(=O)[C@H](NC(=O)CCC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CCCN=C(N)N)NC(C)=O)C(C)C)C(C)C
InChIKey: SNTCAOUIVXOIOW-XFQPNXORSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibitory activity against furin
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 939.17, ALogP -2.85, HBA 13, HBD 12, PSA 401.89, QED 0.01
Compound (SMILES): CCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CN[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)OC)C(C)C)C(C)C
InChIKey: YELDTJYKTKNIJB-FFIZALLVSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibitory activity against furin
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 953.29, ALogP -0.59, HBA 13, HBD 12, PSA 367.75, QED 0.02
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC(=O)c3ccccc3)S(=O)(=O)C12
InChIKey: CHAALFMUJSBWLN-OZIHFDBSSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 421.47, ALogP 1.67, HBA 7, HBD 0, PSA 107.05, QED 0.54
Compound (SMILES): CCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CN[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: OWJMREBZNKRWEZ-ZLMOTONKSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibitory activity against furin
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 938.28, ALogP -1.28, HBA 12, HBD 13, PSA 384.54, QED 0.02
Compound (SMILES): CCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CN[C@@H](C)C(=O)OC)C(C)C
InChIKey: NWDXUWNFSJNTDE-ANQBNUITSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibitory activity against furin
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 797.1, ALogP 0.15, HBA 11, HBD 10, PSA 309.55, QED 0.02
Compound (SMILES): CCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCC(=O)N[C@@H](C(=O)NCC(=O)OC)C(C)C)C(C)C
InChIKey: ZKLMDJBNYBXNLI-SGFLUHKJSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibitory activity against furin
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 924.25, ALogP 0.21, HBA 12, HBD 11, PSA 355.72, QED 0.02
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N3CCCC3)=C(CSc3nc(=O)c(=O)[nH]n3C)CS(=O)(=O)C12
InChIKey: CSHLZLLBIGKRRN-CHPOKUKFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 471.52, ALogP -1.95, HBA 10, HBD 1, PSA 151.74, QED 0.29
Compound (SMILES): COC(=O)C1=C(COC(C)=O)CS(=O)(=O)C2[C@@H](Cl)C(=O)N12
InChIKey: DRMKYSXMTKLEMK-BYDSUWOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 337.74, ALogP -0.82, HBA 7, HBD 0, PSA 107.05, QED 0.38
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: PSMWETCHLLHYKZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 605.7, ALogP 4.95, HBA 10, HBD 0, PSA 111.09, QED 0.18
Compound (SMILES): N=C(N)Nc1ccccn1
InChIKey: NVDXVBPBFJKQJG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: In vitro inhibition of HWMT human urokinase Plasminogen activator.
Measurement: Ki = 29500 nM (pChEMBL 4.53000020980835)
Descriptors: MW 136.16, ALogP 0.39, HBA 2, HBD 3, PSA 74.79, QED 0.39
Compound (SMILES): COc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: JOCIPRSPZCLXKS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 301.39, ALogP 3.13, HBA 4, HBD 1, PSA 39.72, QED 0.68
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3nnnn3C)[C@@H](OC(=O)c3ccccc3)S(=O)(=O)C12
InChIKey: PROKPTFPFXYIQT-JSFUQZLZSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 535.6, ALogP 0.97, HBA 12, HBD 0, PSA 150.65, QED 0.28
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2ccccc21
InChIKey: COCSQCRETSHJCO-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 485.54, ALogP 3.23, HBA 7, HBD 1, PSA 83.72, QED 0.39
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3nnnn3C)[C@@H](Sc3nnnn3C)S(=O)(=O)C12
InChIKey: ZVTUQOKUWCDBQP-LZRTYROISA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 529.63, ALogP -0.57, HBA 15, HBD 0, PSA 167.95, QED 0.33
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)NC(CC(C)C)C(=O)OC(C)(C)C
InChIKey: DTYAYCBNDOFVBM-JJZURMAISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of radiolabeled rat skin type I collagen degradation by purified human lung fibroblast collagenase.
Measurement: IC50 = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 579.8, ALogP 3.69, HBA 7, HBD 4, PSA 122.83, QED 0.19
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](S(=O)(=O)c3ccccc3)S(=O)(=O)C12
InChIKey: GOCFVCKWBRGJLZ-HRWMIKOJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 441.53, ALogP 1.29, HBA 7, HBD 0, PSA 114.89, QED 0.65
Compound (SMILES): CCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCCN=C(N)N)C(=O)CN[C@@H](C)C(=O)N[C@H](C(=O)NCC(N)=O)C(C)C)C(C)C
InChIKey: OWJMREBZNKRWEZ-WJBNCBJFSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibitory activity against furin
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 938.28, ALogP -1.28, HBA 12, HBD 13, PSA 384.54, QED 0.02
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC4CCCC4)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: KBAZQJWNKNRFAG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 689.83, ALogP 7.56, HBA 9, HBD 0, PSA 101.86, QED 0.11
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCn1cc2c2ccccc21
InChIKey: BIGPNLBOTAHTOI-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 = 2730 nM (pChEMBL 5.559999942779541)
Descriptors: MW 441.49, ALogP 3.21, HBA 6, HBD 1, PSA 74.49, QED 0.43
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccc(Cl)c2n1
InChIKey: NPGVOFMRLSPTIT-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 441.92, ALogP 5.88, HBA 5, HBD 1, PSA 76.58, QED 0.36
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2)cc1
InChIKey: MJWITHOHGGKZJZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1cccc(OCCNCCCOc2ccccc2)c1
InChIKey: ACVXRXJQYWHUND-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cc1ccccc1OCCNCCCOc1ccccc1
InChIKey: ZOQYTWXGFAVKMT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@@H](S)CC(=O)OC
InChIKey: RXFIBNVNUQIYSK-NEWSRXKRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 433.57, ALogP 2.46, HBA 5, HBD 4, PSA 100.29, QED 0.34
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](CC(=O)OC)SC(C)=O
InChIKey: JZEPIVKJGNYWHP-GIVPXCGWSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 475.61, ALogP 2.81, HBA 6, HBD 3, PSA 117.36, QED 0.43
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)C(CC(C)C)C(C)S
InChIKey: CRNLQLRVDDAGHI-IMRCBTMISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 366.53, ALogP 2.45, HBA 4, HBD 3, PSA 67.43, QED 0.59
Compound (SMILES): CN(CCc1ccccn1)Cc1c(-c2ccc(OC3CCCC3)cc2)c(C#N)c2n(Cc3ccccc3F)cc(C(=O)OC3CCCC3)c(=O)n12
InChIKey: BJIUDYSNIPRIDK-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 687.82, ALogP 7.32, HBA 9, HBD 0, PSA 101.86, QED 0.13
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: YDMAKFAZWUHFEF-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 677.82, ALogP 7.28, HBA 9, HBD 0, PSA 101.86, QED 0.11
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(C2CCCCC2)C1
InChIKey: LTQIAJAFDWMJTE-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 293.84, ALogP 4.2, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C2(CCCC2)C1
InChIKey: RRJIUBJUSZTIFV-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 265.78, ALogP 3.35, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C(N2CCCCC2)C1
InChIKey: KMGQNUYJWJFJQG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards Dopamine receptor D1 in rat striatal tissue by [3H]-SCH- 23390 displacement.
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 294.83, ALogP 3.06, HBA 3, HBD 1, PSA 26.71, QED 0.86
Compound (SMILES): N#Cc1ccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)cc1
InChIKey: ZJBRKIRKNPBADJ-SSWFPHBZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 745.8, ALogP 3.13, HBA 10, HBD 4, PSA 155.98, QED 0.16
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cc3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: JHLHCZGWXCUYAR-KRXYOAFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 788.79, ALogP 4.28, HBA 9, HBD 4, PSA 132.19, QED 0.15
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(COC(C)=O)[C@@H](Sc3nnnn3C)S(=O)(=O)C12
InChIKey: ARPGKZAAFHTFLZ-NGKXAEKTSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 473.53, ALogP -0.33, HBA 12, HBD 0, PSA 150.65, QED 0.39
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIKey: CZHTVPAZYQJIGP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 369.42, ALogP 5.49, HBA 3, HBD 1, PSA 59.42, QED 0.51
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)S(=O)(=O)C12
InChIKey: QNYMAMUJOMUUAS-RZFHSFIVSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki < 2 nM (pChEMBL 8.699000358581543)
Descriptors: MW 541.58, ALogP 2.51, HBA 9, HBD 0, PSA 133.35, QED 0.38
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C(CC(C)C)C(S)CC(=O)OC
InChIKey: RXFIBNVNUQIYSK-AVAKVYKDSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 433.57, ALogP 2.46, HBA 5, HBD 4, PSA 100.29, QED 0.34
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ccccc13)CCOCCOCCOCCn1cc2c2cccnc21
InChIKey: SYLBCDWZFLYHIX-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 486.53, ALogP 2.62, HBA 8, HBD 1, PSA 96.61, QED 0.38
Compound (SMILES): Cc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2cccc(C)c2n1
InChIKey: ASIFGKOXGPKZAR-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 407.48, ALogP 5.28, HBA 5, HBD 1, PSA 76.58, QED 0.43
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(OC)cc2n1
InChIKey: CONFRUZBBKSUKV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 437.5, ALogP 5.23, HBA 6, HBD 1, PSA 85.81, QED 0.38
Compound (SMILES): C=C(C)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: ZSRCASDLTPZUAJ-NSHDSACASA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 231.25, ALogP 1.6, HBA 2, HBD 1, PSA 57.61, QED 0.79
Compound (SMILES): Cc1ccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)cc1
InChIKey: BKEXZOJHHKGPBQ-SSWFPHBZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.06 nM (pChEMBL 10.220000267028809)
Descriptors: MW 734.82, ALogP 3.57, HBA 9, HBD 4, PSA 132.19, QED 0.16
Compound (SMILES): CCC(CC)OC(=O)c1cn(Cc2ccccc2F)c2c(C#N)c(-c3ccc(OC)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: YBCJKXKWUVGLAZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 635.74, ALogP 6.25, HBA 9, HBD 0, PSA 101.86, QED 0.14
Compound (SMILES): CCCc1cc(OCc2ccc(-c3ccccc3C(=O)O)cc2)c2ccccc2n1
InChIKey: NOBNOIVDXOQHJK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 397.47, ALogP 6.13, HBA 3, HBD 1, PSA 59.42, QED 0.41
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSC3N=NC(C)S3)[C@@H](SC3N=NC(C)S3)S(=O)(=O)C12
InChIKey: ZSOMJQDOOPWCON-DWYQGUNGSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 565.79, ALogP 3.92, HBA 13, HBD 0, PSA 130.19, QED 0.42
Compound (SMILES): c1ccc(-c2nn[nH]n2)c(-c2ccc(COc3ccnc4ccccc34)cc2)c1
InChIKey: GPILKRSHVXTOEV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 379.42, ALogP 4.66, HBA 5, HBD 1, PSA 76.58, QED 0.48
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCCCC4)cc(Cl)nc32)O1
InChIKey: LVTQBRHVNWJLNJ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 350.85, ALogP 3.5, HBA 6, HBD 2, PSA 72.2, QED 0.83
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCCC4)ccnc32)O1
InChIKey: GPJWNZKHYBTVFX-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 302.38, ALogP 2.46, HBA 6, HBD 2, PSA 72.2, QED 0.91
Compound (SMILES): OC1CCN(C2(c3cc4ccccc4s3)CCCCC2)CC1
InChIKey: FLLKDPKROCKSAD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory activity of compound against [3H]BTCP binding to neuronal dopamine transporter of rat striatal membrane
Measurement: IC50 = 15.9 nM (pChEMBL 7.800000190734863)
Descriptors: MW 315.48, ALogP 4.52, HBA 3, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCc1cc(OCc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)c2ccc(C#N)cc2n1
InChIKey: HXMUQMOPAYNISW-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9WV26
Assay: In vitro inhibition of the specific binding of [125I]angiotensin II to a guinea pig adrenal membrane preparation
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 432.49, ALogP 5.09, HBA 6, HBD 1, PSA 100.37, QED 0.4
Compound (SMILES): CCOC(=O)c1cn(Cc2ccc(F)cc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: YNSNLSWXVAZPET-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 653.73, ALogP 6.25, HBA 9, HBD 0, PSA 101.86, QED 0.14
Compound (SMILES): CCOC(=O)c1cn(Cc2c(F)cccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: JQUJZHYUBDGGCA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 653.73, ALogP 6.25, HBA 9, HBD 0, PSA 101.86, QED 0.14
Compound (SMILES): O=C1NC(=O)C2=C1c1cn(c3ncccc13)CCOCCOCCOCCOCCOCCn1cc2c2cccnc21
InChIKey: MLIMHLLKRTXTTD-UHFFFAOYSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma (PKC-gamma)
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 575.62, ALogP 2.05, HBA 11, HBD 1, PSA 127.96, QED 0.31
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2)cc1Cl
InChIKey: FLJUYWJINNZFMZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 319.83, ALogP 4.09, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCCCCCC4)ccnc32)O1
InChIKey: BCAXASVAFZIQDJ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 344.46, ALogP 3.63, HBA 6, HBD 2, PSA 72.2, QED 0.89
Compound (SMILES): Cc1ccc(OCCNCCCOc2cccc(C)c2)cc1
InChIKey: RUVQMQUPSVELIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): Cn1c(=O)c2c(ncn2CCCN2CCC(C(c3ccccc3)c3ccccc3)CC2)n(C)c1=O.O=C(O)/C=C/C(=O)O
InChIKey: WKFCYPFWSNYPKN-WLHGVMLRSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P31389
Assay: Compound is evaluated for in vitro receptor binding affinity against H1 receptor
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 471.61, ALogP 3.37, HBA 7, HBD 0, PSA 65.06, QED 0.41
Compound (SMILES): Fc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIKey: CUIKAPOUIHQKER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 323.8, ALogP 3.92, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(C)C)[C@H](S)CC(=O)OC
InChIKey: RXFIBNVNUQIYSK-YTQUADARSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 433.57, ALogP 2.46, HBA 5, HBD 4, PSA 100.29, QED 0.34
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3ccccn3)CS(=O)(=O)C12
InChIKey: SEKPCSDHJMUOMS-MBIQTGHCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 410.52, ALogP 1.65, HBA 7, HBD 0, PSA 93.64, QED 0.54
Compound (SMILES): CCCCCCCCCCN[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)CCC(=O)N[C@@H](C(=O)NCC(=O)N[C@H](CC(C)C)C(=O)OC)C(C)C)C(C)C
InChIKey: XXZLKFVUTRTUDT-JBDAZZQPSA-N
Target: Furin (SINGLE PROTEIN), Homo sapiens
UniProt: P09958
Assay: Inhibitory activity against furin
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 1037.41
Compound (SMILES): CC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)C2S(=O)(=O)[C@@H]1Sc1nnnn1C
InChIKey: UWWDCBAYMIOXQW-WAJWKUKPSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 439.91, ALogP 0.99, HBA 9, HBD 0, PSA 115.12, QED 0.39
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(CSc3nc(=O)c(=O)[nH]n3C)CS(=O)(=O)C12
InChIKey: VAXLTVRAJAPMMZ-MYHCZTBNSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.52, ALogP -0.96, HBA 10, HBD 1, PSA 148.5, QED 0.33
Compound (SMILES): CC(=O)OCC1=C(C(=O)c2ccccc2)N2C(=O)[C@H](Cl)C2S(=O)(=O)C1
InChIKey: OREAVLNSEZEURL-HKALDPMFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 383.81, ALogP 0.89, HBA 6, HBD 0, PSA 97.82, QED 0.33
Compound (SMILES): Cc1ccc(OCCNCCCOc2ccccc2C)cc1
InChIKey: DGFGHVHKQCWUJA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 296 nM (pChEMBL 6.53000020980835)
Descriptors: MW 299.41, ALogP 3.74, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(SCCC(=O)N1c2ccccc2CC1C(=O)O)c1ccccc1
InChIKey: YKFWAGJPIWVMBS-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 355.42, ALogP 2.99, HBA 4, HBD 1, PSA 74.68, QED 0.89
Compound (SMILES): Clc1ccc(OCCNCCCOc2ccc(Br)cc2)cc1
InChIKey: PFKZREOHDYTZJM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki > 5880 nM (pChEMBL 5.230999946594238)
Descriptors: MW 384.7, ALogP 4.54, HBA 3, HBD 1, PSA 30.49, QED 0.64
Compound (SMILES): Cc1ccc(OCCCNCCOc2ccc(Cl)cc2)cc1
InChIKey: TXYPYDVBBSFEGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 1320 nM (pChEMBL 5.880000114440918)
Descriptors: MW 319.83, ALogP 4.09, HBA 3, HBD 1, PSA 30.49, QED 0.71
Compound (SMILES): O=C(O)C1Cc2ccccc2N1C(=O)CS
InChIKey: OSXDUMBLCRICAK-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 237.28, ALogP 0.96, HBA 3, HBD 2, PSA 57.61, QED 0.75
Compound (SMILES): Cc1cccc(-n2ccc(CN3CCN(C[C@@H](O)C[C@@H](Cc4cccnc4)C(=O)N[C@H]4c5ccccc5OC[C@H]4O)[C@H](C(=O)NCC(F)(F)F)C3)c2)c1
InChIKey: CRGBWRPKHYQBLG-SSWFPHBZSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 734.82, ALogP 3.57, HBA 9, HBD 4, PSA 132.19, QED 0.16
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)N3CCC[C@H]3C(=O)O)=C(COC(C)=O)CS(=O)(=O)C12
InChIKey: SMZXYXKZTNLAKY-NIUIKUMDSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 416.41, ALogP -1.51, HBA 8, HBD 1, PSA 147.59, QED 0.42
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(CSc3ccccn3)CS(=O)(=O)C12
InChIKey: KPLZQGYZDHQGLE-LBAUFKAWSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 426.52, ALogP 1.38, HBA 8, HBD 0, PSA 102.87, QED 0.4
Compound (SMILES): CCCCCSc1nccnc1C1=CCCN(C)C1
InChIKey: XHSUBOMQUPXBQH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 277.44, ALogP 3.48, HBA 4, HBD 0, PSA 29.02, QED 0.59
Compound (SMILES): CCCCCOc1nccnc1C1=CCCN(C)C1
InChIKey: KXFOJZBZXFHJEH-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus M1 receptor using [3H]oxotremorine-M (Oxo-M) as radioligand
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 261.37, ALogP 2.76, HBA 4, HBD 0, PSA 38.25, QED 0.74
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCCCCCC4)cc(Cl)nc32)O1
InChIKey: QRRLQZHQBPJCFO-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 378.9, ALogP 4.28, HBA 6, HBD 2, PSA 72.2, QED 0.78
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCCCCC4)ccnc32)O1
InChIKey: JHPSVUBZLJAPCW-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 330.43, ALogP 3.24, HBA 6, HBD 2, PSA 72.2, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CC(C(=O)O)N2C(=O)C(C)CSC(=O)c1ccccc1
InChIKey: OTMYNJIFQALLAX-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.47, ALogP 3.25, HBA 5, HBD 1, PSA 83.91, QED 0.8
Compound (SMILES): C1=C(c2ccccc2)CCN(CCc2c[nH]c3ccccc23)C1
InChIKey: ANEFQMOYWNJZFI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Evaluated for its ability to displace tritiated receptor ligand in rat striatal membranes 3[H]spiperone, a dopamine antagonist
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 302.42, ALogP 4.5, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): Cc1ccc(OCCCNCCOc2ccccc2)cc1
InChIKey: YEUKYYRBGVTVHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against cloned human dopamine receptor D2 expressed in Chinese hamster ovary (CHO) K-1 cells by displacement of [3H]spiperone.
Measurement: Ki = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 285.39, ALogP 3.43, HBA 3, HBD 1, PSA 30.49, QED 0.72
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCCCC1CN1CCCC1
InChIKey: RFTWMVGLYKJUCZ-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 0.57 nM (pChEMBL 9.239999771118164)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)[C@H](CC(=O)OC)SS[C@@H](CC(=O)OC)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: LWUHOOLBXGGHDX-HRBSCIILSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of rat skin type I collagen degradation by purified human lung fibroblast collagenase
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 865.13, ALogP 5.47, HBA 10, HBD 6, PSA 200.58, QED 0.04
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)C(C)(C)C)=C(C)[C@@H](OC=O)S(=O)(=O)C12
InChIKey: IQKODTBJRQUGIS-SKGBEAKQSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 345.37, ALogP -0.01, HBA 7, HBD 0, PSA 107.05, QED 0.52
Compound (SMILES): N#Cc1ccc(S(=O)(=O)Cc2cccc(C(c3c(O)oc4c(c3=O)CCCCCC4)C3CC3)c2)cc1
InChIKey: QSNLPOUOPUCCQP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 503.62, ALogP 5.39, HBA 6, HBD 1, PSA 108.37, QED 0.48
Compound (SMILES): CCCn1c(=O)c2nc([C@H](C)Cc3ccccc3)[nH]c2n(CCC)c1=O
InChIKey: MFDOIDPESZOBLK-CQSZACIVSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of [3H]-CHA binding to rat brain membrane Adenosine A1 receptor
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 354.45, ALogP 3.05, HBA 5, HBD 1, PSA 72.68, QED 0.71
Compound (SMILES): Cn1ccnc1S(=O)(=O)Nc1cccc(C(c2c(O)c3c(oc2=O)CCCCCC3)C2CC2)c1
InChIKey: LQTZORITLMTFBO-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 483.59, ALogP 4.08, HBA 7, HBD 2, PSA 114.43, QED 0.55
Compound (SMILES): CO[C@H]1C(=O)N2C(C(=O)OC(C)(C)C)=C(C)[C@@H](Sc3ccccn3)S(=O)(=O)C12
InChIKey: NEVRLIGKDQEOBP-YRFPZCSCSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibition constant (steady state) against Human Leukocyte Elastase (HLE)
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 426.52, ALogP 1.73, HBA 8, HBD 0, PSA 102.87, QED 0.53
Compound (SMILES): COc1ccccc1CN1CCC(C2CCN(CCCCCCCCN3CCC(C4CCN(Cc5ccccc5OC)CC4)CC3)CC2)CC1
InChIKey: HECAWZFPXYNICY-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Affinity for human M1 cloned muscarinic receptor subtype expressed in CHO-K1 cells
Measurement: Ki = 19.8 nM (pChEMBL 7.699999809265137)
Descriptors: MW 687.07, ALogP 8.59, HBA 6, HBD 0, PSA 31.42, QED 0.16
Compound (SMILES): CCOC(=O)c1cn(Cc2cc(F)ccc2F)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: HQBZBPOFKJOFHW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 653.73, ALogP 6.25, HBA 9, HBD 0, PSA 101.86, QED 0.14
Compound (SMILES): CCOC(=O)c1cn(Cc2ccccc2OC)c2c(C#N)c(-c3ccc(OCC(C)C)cc3)c(CN(C)CCc3ccccn3)n2c1=O
InChIKey: XFFFOLDSTZOALD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Binding affinity against human GnRH receptor expressed in HEK293 cells using des-Gly10[125I]Tyr5, D-Leu, NMeLeu, Pro-NEt GnRH as radioligand.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 647.78, ALogP 5.98, HBA 10, HBD 0, PSA 111.09, QED 0.14
Compound (SMILES): Cn1ccnc1S(=O)(=O)Cc1cccc(C(c2c(O)cc(C(CC3CC3)CC3CC3)oc2=O)C2CC2)c1
InChIKey: GHMJSCWBXPMWLF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 522.67, ALogP 5.28, HBA 7, HBD 1, PSA 102.4, QED 0.37
Compound (SMILES): O=c1cc(C(CC2CC2)CC2CC2)oc(O)c1C(c1cccc(CS(=O)(=O)c2ccccn2)c1)C1CC1
InChIKey: UVPFSGQRUDOKFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 519.66, ALogP 5.94, HBA 6, HBD 1, PSA 97.47, QED 0.34
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCCCCC4)cc(Cl)nc32)O1
InChIKey: GXUKERFUHADYJZ-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 364.88, ALogP 3.89, HBA 6, HBD 2, PSA 72.2, QED 0.64
Compound (SMILES): OCC1CCC(n2cnc3c(NC4CCCCC4)ccnc32)O1
InChIKey: AAKYHYMPGLTQDH-UHFFFAOYSA-N
Target: Adenosine deaminase (SINGLE PROTEIN), Bos taurus
UniProt: P56658
Assay: Inhibition calf intestine adenosine deaminase
Measurement: Ki = 69000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 316.41, ALogP 2.85, HBA 6, HBD 2, PSA 72.2, QED 0.91
Compound (SMILES): C=C(CCC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)[C@H](OC(=O)/C=C/[C@@H](C)C[C@@H](C)CC)[C@H]2O)C[C@H](C)Cc1ccccc1
InChIKey: AABBWGRBUNATRS-QGPRMEMTSA-N
Target: Squalene synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q02769
Assay: Tested for inhibition against squalene synthase enzyme in rat liver
Measurement: IC50 = 0.24 nM (pChEMBL 9.619999885559082)
Descriptors: MW 632.7, ALogP 3.34, HBA 9, HBD 5, PSA 197.12, QED 0.1
Compound (SMILES): C[C@@H]1NC(=O)CNC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC1=O
InChIKey: XNBSEJMSOXMIPH-HAWNEHGESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 1498.81
Compound (SMILES): C[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: YETZMORROTUQBZ-HAWNEHGESA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 1500.82
Compound (SMILES): C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)[C@@H](C)O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: VICQQBALNUQPGD-VJCCQZEDSA-N
Target: Nociceptin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41146
Assay: Displacement of [3H]NC from human ORL1 receptor expressing HEK293 cell membrane
Measurement: IC50 = 2710 nM (pChEMBL 5.570000171661377)
Descriptors: MW 1530.85
Compound (SMILES): O=C(Cc1ccccc1C(F)(F)F)N1CCCCC1CN1CCCC1
InChIKey: HSPFUIOJKZSLQI-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 8.54 nM (pChEMBL 8.069999694824219)
Descriptors: MW 354.42, ALogP 3.72, HBA 2, HBD 0, PSA 23.55, QED 0.82
Compound (SMILES): O=C(Cc1ccc(O)cc1)N1CCCCC1CN1CCCC1
InChIKey: ZXDHAKBZZDCMGU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from kappa opioid receptors in guine pig brain (minus cerebellum).
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 302.42, ALogP 2.41, HBA 3, HBD 1, PSA 43.78, QED 0.93
Compound (SMILES): O=C(N[C@H]1c2ccccc2OC[C@H]1O)[C@H](Cc1cccnc1)C[C@H](O)CN1CCN(Cc2ccn(-c3cccc(F)c3)c2)C[C@H]1C(=O)NCC(F)(F)F
InChIKey: DYKNOWOXJACNMI-KRXYOAFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease (NL4-3 strain).
Measurement: IC50 = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 738.78, ALogP 3.4, HBA 9, HBD 4, PSA 132.19, QED 0.15