lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1c[nH]cn1
InChIKey: NULSKRCGTMOMJW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 27.99 nM (pChEMBL 7.550000190734863)
Descriptors: MW 319.19, ALogP 4, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)N(C)Cc2ccccc2)C(=O)O)cc1
InChIKey: GXVFZTDCQPAGSZ-DEOSSOPVSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 503.67, ALogP 4.11, HBA 4, HBD 2, PSA 107.02, QED 0.4
Compound (SMILES): CCCCCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: JWGQYDRSKJXYBK-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 359.52, ALogP 6.58, HBA 3, HBD 1, PSA 37.81, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(CC4CC4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: HMHMTFRLVFSEQY-DQEYMECFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 488.59, ALogP 3.91, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CCCN1CCCC12COc1cccc(OCCCCN3C(=O)CC4(CCCC4)CC3=O)c1C2
InChIKey: CVBMSXGNWVNTDT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 101 nM (pChEMBL 7)
Descriptors: MW 468.64, ALogP 4.73, HBA 5, HBD 0, PSA 59.08, QED 0.41
Compound (SMILES): CCCN1CCCC12COc1cccc(O)c1C2
InChIKey: SHUXJMKMECCNTK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was evaluated for binding affinity on 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding
Measurement: IC50 = 38.5 nM (pChEMBL 7.420000076293945)
Descriptors: MW 247.34, ALogP 2.57, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): CCCN1CCCC12COc1ccccc1C2
InChIKey: KVWQUSCIHSGNTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 231.34, ALogP 2.87, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CCCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: GOJJCRILHCDOAP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 36000 nM (pChEMBL 4.440000057220459)
Descriptors: MW 408.57, ALogP 5.94, HBA 4, HBD 0, PSA 59.92, QED 0.39
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1ccc(O)cc1
InChIKey: VOLBXQXGWYNABH-OUSZHMKWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 468.58, ALogP 3.16, HBA 5, HBD 3, PSA 112.57, QED 0.4
Compound (SMILES): C[C@@H](OC1OCCN(Cc2n[nH]nc2CN2CCC2)[C@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: BUZFNMDWWXZBPX-JBDIKNGWSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]-substance P to tachykinin receptor 1
Measurement: IC50 = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 587.54, ALogP 5.86, HBA 6, HBD 1, PSA 66.51, QED 0.33
Compound (SMILES): CCCCCCCCC[S+]([O-])c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: WOCSKTREXCZPDR-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 87000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 406.6, ALogP 6.67, HBA 3, HBD 0, PSA 48.84, QED 0.26
Compound (SMILES): O=C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CNS(=O)(=O)c1cccc2ccccc12
InChIKey: OUJSKEQQBPYQMY-GOSISDBHSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 435.51, ALogP 2.53, HBA 4, HBD 3, PSA 108.13, QED 0.37
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCCC12COc1ccccc1C2
InChIKey: HOYFSXBLFWVLAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor in rat hippocampus membranes,3H-8-OH-DPAT and buspirone for nonspecific binding (NSB)
Measurement: IC50 = 178 nM (pChEMBL 6.75)
Descriptors: MW 410.56, ALogP 3.95, HBA 4, HBD 0, PSA 49.85, QED 0.54
Compound (SMILES): COC(=O)C[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C=O)Cc1c[nH]c2ccccc12
InChIKey: VQKHIDNPFSGTTG-XXBNENTESA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 507.57, ALogP 2.46, HBA 6, HBD 3, PSA 134.43, QED 0.22
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3C)cc2)c2ccccc2n1
InChIKey: RJSKOAOWDAMMHR-GMAHTHKFSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 448.52, ALogP 3.28, HBA 6, HBD 3, PSA 103.79, QED 0.4
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(Oc2ccnc3ccccc23)cc1
InChIKey: SXUMCLTUZSYGJQ-FPOVZHCZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 474.52, ALogP 3.35, HBA 6, HBD 3, PSA 120.86, QED 0.37
Compound (SMILES): O=C(O)CCc1ccc(O)c(O)c1
InChIKey: DZAUWHJDUNRCTF-UHFFFAOYSA-N
Target: Mothers against decapentaplegic homolog 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P84022
Assay: PUBCHEM_BIOASSAY: SMAD Transcription Factor Inhibitors Secondary Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 715 (Primary dose response assay preceding this secondary confirmation assay.), 630 (Primary screen preceding this secondary confirmation assay.)]
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 182.18, ALogP 1.11, HBA 3, HBD 3, PSA 77.76, QED 0.61
Compound (SMILES): FC(F)(F)c1ccc(OC(CCN2CCN(c3ccccc3Cl)CC2)c2ccccc2)cc1
InChIKey: FAVQYEYEEFOPQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.95, ALogP 6.69, HBA 3, HBD 0, PSA 15.71, QED 0.38
Compound (SMILES): OC(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: CFSSJPMMVUWJTM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 330.86, ALogP 3.59, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): COc1ccc(F)c(CC/N=C(\S)Nc2ccc(C#N)cn2)c1C#N
InChIKey: XERIEOGWOGJQKP-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 355.4, ALogP 2.91, HBA 5, HBD 2, PSA 94.09, QED 0.49
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ncc[nH]1
InChIKey: IQBWTZMAYRSYJV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 669.88 nM (pChEMBL 6.170000076293945)
Descriptors: MW 319.19, ALogP 4, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): CCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O
InChIKey: LSBFBSAKJORSIS-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro acyl-coenzyme A:cholesterol acyltransferase inhibition in rat liver microsomes
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.5, ALogP 5.94, HBA 3, HBD 0, PSA 34.89, QED 0.44
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: BSVPADVPYPFFPL-YAFIIORZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase SH2 domain
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 898.86, ALogP -2.34, HBA 12, HBD 11, PSA 393.35, QED 0.04
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@H](C=O)Cc1ccccc1
InChIKey: RCRDLQNAUGVQKY-ZCAYSAGXSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 452.58, ALogP 3.46, HBA 4, HBD 2, PSA 92.34, QED 0.46
Compound (SMILES): COC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
InChIKey: LXQWWLANZWFJBQ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 1599.56 nM (pChEMBL 5.800000190734863)
Descriptors: MW 344.24, ALogP 5.33, HBA 2, HBD 0, PSA 22.12, QED 0.64
Compound (SMILES): CC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
InChIKey: JEAJDLQMOILVMU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22443
Assay: In vitro Cytochrome P450 19A1 inhibition concentration to decrease aromatization of androstenedione in rat ovarian microsome
Measurement: EC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 328.24, ALogP 5.74, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): FC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cccnc1
InChIKey: MMXCWPWFOVFBCS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.21, ALogP 5.65, HBA 1, HBD 0, PSA 12.89, QED 0.6
Compound (SMILES): Clc1ccc(C(Cl)(c2ccc(Cl)cc2)c2cccnc2)cc1
InChIKey: ONEYSAJJOODYFE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of human aromatase using ASD as substrate pre-incubated for 5 mins followed by substrate addition and measured after 16 hrs by UV/vis-spectrophotometry
Measurement: IC50 = 199.99 nM (pChEMBL 6.699999809265137)
Descriptors: MW 348.66, ALogP 5.92, HBA 1, HBD 0, PSA 12.89, QED 0.54
Compound (SMILES): CNCc1n[nH]nc1CN1CCOC(O[C@H](C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccc(F)cc1
InChIKey: GSEXKIPDORFXEH-IUFPCKGZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: In vitro inhibition of binding of [125I]-substance P to tachykinin receptor 1
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 561.5, ALogP 5.38, HBA 6, HBD 2, PSA 75.3, QED 0.36
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: KCZGFJPNYDYQHF-UNMCSNQZSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: In vitro binding affinity against porcine TACE
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 488.54, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): N/C(=N/CCC[C@H](NC(=O)[C@H](CC1CCCCC1)[C@H](CCC(F)(F)F)N(O)C=O)C(=O)Nc1nccs1)N[N+](=O)[O-]
InChIKey: JLPMPXKOGZSSRK-SQNIBIBYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE using scintillation proximity assay (SPA)
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 608.64, ALogP 2.59, HBA 9, HBD 5, PSA 205.18, QED 0.04
Compound (SMILES): Cc1cnc2c(c1)CCc1cc(Cl)ccc1C2=C1CCN(C(=O)Cc2cccnc2)CC1
InChIKey: MGWLKIQUEZCJEU-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 43000 nM (pChEMBL 4.367000102996826)
Descriptors: MW 443.98, ALogP 5.2, HBA 3, HBD 0, PSA 46.09, QED 0.55
Compound (SMILES): O=C(Cc1cccnc1)N1CCC(=C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CC1
InChIKey: VEUVTUXBZCCPJW-UHFFFAOYSA-N
Target: Geranylgeranyl transferase type I (PROTEIN COMPLEX), Homo sapiens
UniProt: P53609
Assay: Compound was tested for the inhibition of Geranylgeranyl transferase type I
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 508.85, ALogP 5.66, HBA 3, HBD 0, PSA 46.09, QED 0.45
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: GPFZIRCLBKRQSX-RRXGRGEISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 13.18 nM (pChEMBL 7.880000114440918)
Descriptors: MW 769.87, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): OC(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: DMLVDDOTMAJLAG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 330.86, ALogP 3.59, HBA 3, HBD 1, PSA 26.71, QED 0.91
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: WSPGJGOBUJGMBV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.84, ALogP 3.74, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccc(OC(CCN2CCN(c3ccccc3OC)CC2)c2ccccc2)cc1
InChIKey: UJPPBKZKXYUAMB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 432.56, ALogP 5.04, HBA 5, HBD 0, PSA 34.17, QED 0.47
Compound (SMILES): CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1
InChIKey: GRVGTOXQLNRLGJ-MURFETPASA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of recombinant prenyl protein-specific protease Rcel expressed in Sf9 cells
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 609.88, ALogP 8.36, HBA 4, HBD 3, PSA 104.37, QED 0.1
Compound (SMILES): CCCCCCCCCCCCCCCCC(=O)NCC(=O)Nc1cccc(S(=O)(=O)Nc2cccc(C)c2C)c1
InChIKey: CYSRBNOFNVFPLU-UHFFFAOYSA-N
Target: CAAX prenyl protease 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y256
Assay: Inhibition of recombinant prenyl protein-specific protease Rce1 expressed in Sf9 cells at 10 uM
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 585.86, ALogP 8.03, HBA 4, HBD 3, PSA 104.37, QED 0.13
Compound (SMILES): Fc1ccoc1CC/N=C(\S)Nc1ccc(Cl)cn1
InChIKey: FJELSMKNWJAVBM-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Tested for the inhibition of wild type HIV-1 (IIIB) RT
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 299.76, ALogP 3.41, HBA 3, HBD 2, PSA 50.42, QED 0.52
Compound (SMILES): CCCCCCCCCCCCCCC(CCCCCCCCCCCCCC)C(=O)N[C@H](COC1OC(C)C(O)C(O)C1O)C(=O)NC(CC(=O)O)C(=O)NC
InChIKey: DVACAGDTEQQYSM-JNPUFNBSSA-N
Target: P-selectin (SINGLE PROTEIN), Homo sapiens
UniProt: P16109
Assay: Inhibition of Selectin P binding
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 814.16, ALogP 6.82, HBA 9, HBD 7, PSA 203.75, QED 0.03
Compound (SMILES): Nc1ncc(Cc2ccccc2Cl)c(N)n1
InChIKey: SAIIUKTXZZMVHR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Gallus gallus
UniProt: P00378
Assay: Inhibition of chicken liver Dihydrofolate reductase (dihydrofolate reductase)
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 234.69, ALogP 1.89, HBA 4, HBD 2, PSA 77.82, QED 0.83
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: LNUJUPFFYBZBOE-VJJCSAPKSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase SH2 domain
Measurement: IC50 = 22800 nM (pChEMBL 4.639999866485596)
Descriptors: MW 1057.03
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](CCC(N)=O)NC(C)=O)C(=O)N1CCC[C@H]1C(N)=O
InChIKey: YAFXDPIPWQWCOF-YAFIIORZSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory activity against Src protein tyrosine kinase SH2 domain
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 920.93, ALogP -2.89, HBA 13, HBD 11, PSA 410.42, QED 0.04
Compound (SMILES): O=C(CCN1CCN(c2ccc(Cl)cc2)CC1)c1csc2ccccc12
InChIKey: AEOGPKNAMFVZTP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.93, ALogP 4.95, HBA 4, HBD 0, PSA 23.55, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2csc3ccccc23)CC1
InChIKey: VFVYVWQENQPQHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 380.51, ALogP 4.3, HBA 5, HBD 0, PSA 32.78, QED 0.6
Compound (SMILES): O=C(CCN1CCN(c2ccccc2O)CC1)c1ccc2ccccc2c1
InChIKey: UNMXNUUYLCZEGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 360.46, ALogP 3.94, HBA 4, HBD 1, PSA 43.78, QED 0.7
Compound (SMILES): COc1ccc(N2CCN(CCC(Oc3ccc(C(F)(F)F)cc3)c3ccccc3)CC2)cc1
InChIKey: LDDSHOSYEDBQET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 470.54, ALogP 6.05, HBA 4, HBD 0, PSA 24.94, QED 0.4
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H](Cc2cccc(F)c2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: VCPZYDDOAIWVJT-RRXGRGEISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 769.87, ALogP 6.74, HBA 5, HBD 5, PSA 161.9, QED 0.11
Compound (SMILES): O=C(O)c1cc(NC(=O)[C@@H]2CCCN2C(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc(C(=O)O)c1
InChIKey: VWBYYVYWBITGIF-NKEXQLRFSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Mus musculus
UniProt: P56481
Assay: Competition with 20 pM [125I]BH-CCK-8S for Cholecystokinin type B receptor binding sites in mouse cortical homogenates
Measurement: Ki = 70.79 nM (pChEMBL 7.150000095367432)
Descriptors: MW 701.82, ALogP 5.87, HBA 5, HBD 4, PSA 153.11, QED 0.23
Compound (SMILES): COc1ccc(N2CCN(CCC(O)c3ccccc3)CC2)cc1
InChIKey: XJDBPHRIKPQDFL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 326.44, ALogP 2.94, HBA 4, HBD 1, PSA 35.94, QED 0.89
Compound (SMILES): O/N=C(\CCN1CCN(c2ccc(Cl)cc2)CC1)c1ccccc1
InChIKey: FMFYWCUXOKUXQN-XUTLUUPISA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity to 5-hydroxytryptamine 1A receptor (5-HT 1A receptor, serotonin receptor) from rat cortex using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 343.86, ALogP 3.73, HBA 4, HBD 1, PSA 39.07, QED 0.51
Compound (SMILES): Cc1ccc2oc(-c3ccccc3)cc(=O)c2c1
InChIKey: NOQJBXPAMJLUSS-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 236.27, ALogP 3.77, HBA 2, HBD 0, PSA 30.21, QED 0.64
Compound (SMILES): CCOP(=O)(COC(=O)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1)OCC
InChIKey: BVXAIUDGELYZPI-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 563.77, ALogP 5.8, HBA 8, HBD 1, PSA 116.71, QED 0.18
Compound (SMILES): CC(C(=O)OC1CC2CC([C@@H]1C)C2(C)C)c1cccnc1
InChIKey: LTFXSOGYCIGJBD-LHPYZWBGSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 287.4, ALogP 3.8, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3sc(C#N)cc3Br)cc21
InChIKey: CSRWPEVBPMBABI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 359.29, ALogP 5.66, HBA 3, HBD 1, PSA 35.82, QED 0.71
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc(C#N)s3)cc21
InChIKey: LSOBAHZDRVSYKZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity against human progesterone receptor (hPR) using cotransfection assay in CV-1 cells
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 280.4, ALogP 4.89, HBA 3, HBD 1, PSA 35.82, QED 0.81
Compound (SMILES): CC1=CC(C)(C)Nc2ccc(-c3ccc([N+](=O)[O-])s3)cc21
InChIKey: DCFLRZWZJAAAGE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity against human progesterone receptor (hPR) in a competitive binding assay
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 300.38, ALogP 4.93, HBA 4, HBD 1, PSA 55.17, QED 0.63
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1C[C@@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-SUUSVYONSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 1190 nM (pChEMBL 5.920000076293945)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1C[C@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-ZBFBRDKDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(C)=O)C(C)C)C1=O)C(N)=O
InChIKey: LOMJQACLACNTJR-GIZXYOPUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 963.17, ALogP -2.22, HBA 13, HBD 11, PSA 350.65, QED 0.04
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C1=O)C(N)=O
InChIKey: HVUNRXRFMQDMBO-BPZYSUIOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 921.13, ALogP -2.4, HBA 13, HBD 11, PSA 347.57, QED 0.04
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: QZVQSVZEEJEZSI-YXRKCGNLSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 777.06, ALogP 5.93, HBA 8, HBD 6, PSA 163.34, QED 0.1
Compound (SMILES): O=C(OC1CCCCC1)c1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: VIBQBHLRZGBOKM-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 495.81, ALogP 5.91, HBA 5, HBD 1, PSA 81.18, QED 0.32
Compound (SMILES): C[C@@H]1C(OC(=O)Cc2ccccn2)CC2CC1C2(C)C
InChIKey: YDAMVJCAROVWAP-DGHYUSQUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 273.38, ALogP 3.24, HBA 3, HBD 0, PSA 39.19, QED 0.79
Compound (SMILES): C[C@@H]1CCC2C(C)(C)C3CC21CC[C@@]3(C)OC(=O)Cc1cccnc1
InChIKey: ABHKGUVAJPJXRQ-NAYOJDKUSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Tested for inhibition of human testicular C17,20-Lyase.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 341.5, ALogP 4.8, HBA 3, HBD 0, PSA 39.19, QED 0.74
Compound (SMILES): COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2N)c1
InChIKey: XXQRJTXNOCEQLF-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 296.33, ALogP 2.48, HBA 6, HBD 2, PSA 96.28, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)Nc1nc2cc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: TZTRVJQYPIHZBA-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 404.3, ALogP 5.11, HBA 4, HBD 3, PSA 92.93, QED 0.55
Compound (SMILES): CCNC(=O)Nc1nc2cc(N)ncc2cc1-c1c(Cl)cccc1Cl
InChIKey: SHMZPLWJQVFWLG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P05622
Assay: Inhibition of the phosphorylation of a random glutamate-tyrosine (4:1) copolymer by isolated mouse Platelet-derived growth factor protein.
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 376.25, ALogP 4.33, HBA 4, HBD 3, PSA 92.93, QED 0.63
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: WXHVZCMNTHRWOL-XKJABPBFSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 67.8 nM (pChEMBL 7.170000076293945)
Descriptors: MW 664.85, ALogP 2.81, HBA 8, HBD 6, PSA 163.34, QED 0.2
Compound (SMILES): O=C(CCNC(=O)c1ccccc1)OC(=O)CCNC(=O)c1ccccc1
InChIKey: CNDRARDTWAJOKU-UHFFFAOYSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against bovine pancreatic alpha-chymotrypsin (alpha-CT)
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 368.39, ALogP 1.7, HBA 5, HBD 2, PSA 101.57, QED 0.55
Compound (SMILES): COc1ccc(/C=C2\CCCN=C2c2cccnc2)c(OC)c1
InChIKey: RPYWXZCFYPVCNQ-RVDMUPIBSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 308.38, ALogP 3.77, HBA 4, HBD 0, PSA 43.71, QED 0.86
Compound (SMILES): COc1cc(C[C@@H](C)N)c(OC)cc1I
InChIKey: BGMZUEKZENQUJY-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Tested for functional response on CHO cells expressing cloned human 5-hydroxytryptamine 1A receptor
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.16, ALogP 2.2, HBA 3, HBD 1, PSA 44.48, QED 0.86
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: PPGHRBWECGBPPP-BHBXGUOQSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 5.75 nM (pChEMBL 8.239999771118164)
Descriptors: MW 720.96, ALogP 4.37, HBA 8, HBD 6, PSA 163.34, QED 0.15
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3csc(-c4ccc(C(=O)O)cc4)n3)cnc21
InChIKey: RLBKELXRLMNRJB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic Acid Receptor beta (RAR beta)
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 393.51, ALogP 5.31, HBA 5, HBD 1, PSA 75.97, QED 0.65
Compound (SMILES): CC1(C)CCC(C)(C)c2nc(-c3cc(-c4ccc(C(=O)O)cc4)cs3)cnc21
InChIKey: PIFBVNOZZDELKU-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity for Retinoic Acid Receptor beta (RAR beta)
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 392.52, ALogP 5.92, HBA 4, HBD 1, PSA 63.08, QED 0.6
Compound (SMILES): CC(C)[C@H]1C(=O)N[C@H](CO)Cc2cc(NC(=O)CCCCCCCCCCCCCCCCCCCCC(=O)Nc3ccc4c(c3)N(C)[C@@H](C(C)C)C(=O)N[C@H](CO)C4)ccc2N1C
InChIKey: TUTALUCFNHQWCD-AHSOFXLDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Mus musculus
UniProt: P28867
Assay: Tested for ability to displace [20e3] phorbol 12,13- dibutyrate binding from recombinant murine Protein kinase C delta in presence of [Ca2+]
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 889.28, ALogP 9.05, HBA 8, HBD 6, PSA 163.34, QED 0.05
Compound (SMILES): O=C(Nc1cc(Cl)nc(Cl)n1)c1cnc(Cl)nc1C(F)(F)F
InChIKey: VJBLSDVEUIUMEE-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 372.52, ALogP 3.5, HBA 5, HBD 1, PSA 80.66, QED 0.64
Compound (SMILES): COc1cc(NC(=O)c2cnc(Cl)nc2C(F)(F)F)cc(OC)c1
InChIKey: DXYNQZPOUWZUED-UHFFFAOYSA-N
Target: Cyclic AMP-dependent transcription factor ATF-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18846
Assay: In vitro inhibitory activity against human Jurkat T-Cells stably transfected with activating transcription factor 1
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 361.71, ALogP 3.42, HBA 5, HBD 1, PSA 73.34, QED 0.84
Compound (SMILES): COC(=O)c1cc2ccc(O)c(O)c2cn1
InChIKey: FYZSTQBJIYNWIC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Ability to inhibit autophosphorylation of immunopurified p56Ick
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 219.2, ALogP 1.43, HBA 5, HBD 2, PSA 79.65, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H](CC(C)C)N1C[C@@H]2CCN(C(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)CCCCN)[C@@H]2C1=O)C(N)=O
InChIKey: URIRKOHAMZPMCD-ZOLLQGMZSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 566 nM (pChEMBL 6.25)
Descriptors: MW 764.01, ALogP 1.77, HBA 8, HBD 5, PSA 197.03, QED 0.12
Compound (SMILES): CCC(=O)NCCc1c(OC(=O)CCl)ccc2ccc(OC)cc12
InChIKey: VCUPVUDJKVDTBD-UHFFFAOYSA-N
Target: Melatonin receptor type 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P49286
Assay: Inhibition of the 2-[125I]- iodomelatonin binding to Melatonin receptor type 1B expressed in CHO cells
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 349.81, ALogP 3.06, HBA 4, HBD 1, PSA 64.63, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(C)C)C(N)=O
InChIKey: OJDODIHJSWIVJF-ODPDCLKQSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 895.09, ALogP -2.88, HBA 13, HBD 12, PSA 356.36, QED 0.03
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(Cc2cc(CO)no2)CC1
InChIKey: VQWUSRRSHHAZMT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity was determined against 5-hydroxytryptamine 1A receptor using [3H]WB-4101
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 331.42, ALogP 2.28, HBA 6, HBD 1, PSA 61.97, QED 0.88
Compound (SMILES): CCC[C@]12c3c4ccc(O)c3O[C@@]1(C)C(=O)C=C[C@@]2(OCCCc1ccccc1)C(NC)C4
InChIKey: PEAVSPVCAZROFP-OZCDKMRVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 isolated from rat brain membrane was determined using [3H][Ile]-deltorphin as radioligand
Measurement: Ki = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 447.58, ALogP 4.25, HBA 5, HBD 2, PSA 67.79, QED 0.59
Compound (SMILES): C#CCOc1ccc2c3c1O[C@@]1(C)C(=O)C=C[C@@](OCCCc4ccccc4)(C(NC)C2)[C@@]31CCC
InChIKey: DVRSAVHYANYYAI-XJHIRHBFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against Opioid receptor delta 1 isolated from rat brain membrane was determined using [3H][Ile]-deltorphin as radioligand
Measurement: Ki = 13.1 nM (pChEMBL 7.880000114440918)
Descriptors: MW 485.62, ALogP 4.56, HBA 5, HBD 1, PSA 56.79, QED 0.4
Compound (SMILES): CC1Cn2c(O)nc3cccc(c32)CN1
InChIKey: GTNCOIIPIKEYMW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Cross Resistance (antiviral activity) with L74V (Non nucleoside reverse transcriptase inhibitor) resistant HIV isolate from cytopathic cell killing assay
Measurement: EC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 203.25, ALogP 1.23, HBA 4, HBD 2, PSA 50.08, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(C)C)C(N)=O
InChIKey: AXBNZSCWPTYORA-MGDCHWCSSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 663.89, ALogP 0.35, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
InChIKey: BWXRCFNZBHEVIO-ZTTXAYQISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 752, ALogP 1.82, HBA 8, HBD 6, PSA 205.82, QED 0.1
Compound (SMILES): Fc1ccc([Si]2(c3ccc(F)cc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: SUBRNIMHHUWIJU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards dopamine D2 receptor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 434.61
Compound (SMILES): Fc1ccc([Si]2(c3ccccc3)CCC(N3CCN(c4ccccc4)CC3)C2)cc1
InChIKey: GAOQEODVVZUJNQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro binding affinity towards serotonin 5-HT2A receptor in rat cortical membranes using [3H]ketanserin as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 416.62
Compound (SMILES): CCCNC1CCc2ccc(O)cc2C1
InChIKey: NBGJODUAUISAEF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 205.3, ALogP 2.25, HBA 2, HBD 2, PSA 32.26, QED 0.79
Compound (SMILES): CCCOC(=O)c1c(CCSC(C)=O)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: VYQXZNJPPZTQNF-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 538 nM (pChEMBL 6.269999980926514)
Descriptors: MW 474.67, ALogP 5.02, HBA 6, HBD 0, PSA 64.32, QED 0.36
Compound (SMILES): CCCOC(=O)c1c(CCC)c(C(=O)SCCCF)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: QGMUENBIVHZKST-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 465 nM (pChEMBL 6.329999923706055)
Descriptors: MW 446.61, ALogP 5.49, HBA 4, HBD 0, PSA 47.25, QED 0.26
Compound (SMILES): CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: NZEOLXQTRIXHFL-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Displacement of specific [125I]AB-MECA binding at rat Adenosine A3 receptor stably expressed in CHO cells
Measurement: Ki = 4260 nM (pChEMBL 5.369999885559082)
Descriptors: MW 414.59, ALogP 5.15, HBA 4, HBD 0, PSA 47.25, QED 0.42
Compound (SMILES): CCCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: QXHDCYOFYUHUTA-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 483 nM (pChEMBL 6.320000171661377)
Descriptors: MW 400.56, ALogP 4.76, HBA 4, HBD 0, PSA 47.25, QED 0.47
Compound (SMILES): CCCNC1CCc2c(cccc2OC)C1
InChIKey: ICJPCRXVYMMSJY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): CCNC1CCc2c(cccc2OC)C1
InChIKey: PBBXHMUHWXEQJW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 205.3, ALogP 2.16, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccc(I)cc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: NVIBFTUPAARCBA-JWTSGICISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: pA2 against human melanocortin receptor, hMC3R
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 1150.09
Compound (SMILES): CCC[n+]1c(CC)c(C(=O)SCC)c(CC)c(C(=O)OCC)c1-c1ccccc1.[I-]
InChIKey: YBZDYAVLNWAUCX-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 414.59, ALogP 5.25, HBA 4, HBD 0, PSA 47.25, QED 0.42
Compound (SMILES): CCCOC(=O)c1c(CCC)c(C(=O)SCC)c(CCOCc2ccccc2)[n+](C)c1-c1ccccc1.[I-]
InChIKey: RHWBVXDVHQJLNQ-UHFFFAOYSA-M
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [3H]AB-MECA from human Adenosine A3 receptor expressed in HEK cells
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 520.72, ALogP 6.35, HBA 5, HBD 0, PSA 56.48, QED 0.15
Compound (SMILES): CCOC(=O)c1c(CC)c(C(=O)SCC)c(CC)[n+](C)c1-c1ccccc1.[I-]
InChIKey: LQEVFBAPKDLOOH-UHFFFAOYSA-M
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]CGS-21680 from Adenosine A2A receptor of rat striatal membranes.
Measurement: Ki = 11600 nM (pChEMBL 4.940000057220459)
Descriptors: MW 386.54, ALogP 4.37, HBA 4, HBD 0, PSA 47.25, QED 0.52
Compound (SMILES): NC1CCc2ccc(O)cc2C1
InChIKey: VIYAPIMIOKKYNF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 78 nM (pChEMBL 7.110000133514404)
Descriptors: MW 163.22, ALogP 1.21, HBA 2, HBD 2, PSA 46.25, QED 0.6
Compound (SMILES): CCCN(CCc1cccs1)[C@H]1CCc2ccc(OC)cc2C1
InChIKey: OWXFTDUHWKXJTL-SFHVURJKSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D3 expressed on CHO K-1 cells.
Measurement: Ki = 154 nM (pChEMBL 6.809999942779541)
Descriptors: MW 329.51, ALogP 4.57, HBA 3, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): O[C@@H]1[C@H](NC[C@@H]2COc3ccccc3O2)CC[C@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-XNFNUYLZSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenergic receptor
Measurement: Ki = 93.33 nM (pChEMBL 7.03000020980835)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)N1CCC(NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCN)C1=O)C(N)=O
InChIKey: YHTHZLNINQWFCI-YGTOZAMFSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 737.97, ALogP 1.43, HBA 8, HBD 6, PSA 205.82, QED 0.1
Compound (SMILES): O[C@H]1[C@@H](NC[C@@H]2COc3ccccc3O2)CC[C@@H]1Oc1ccccc1
InChIKey: STBHTUOPFMOXDX-LPWQTFTOSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Displacement of [3H]prazosin from human cloned Alpha-1B adrenergic receptor
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 341.41, ALogP 2.39, HBA 5, HBD 2, PSA 59.95, QED 0.87
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)c2c(c1OC)OC(C1CC1)C=C2
InChIKey: HWJPWWYTGBZDEG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: P0A017
Assay: Inhibition of Staphylococcus aureus DHFR assessed as oxidation of NADPH using dihydrofolate as substrate pre-incubated for 10 mins before substrate addition by spectrophotometry
Measurement: Ki = 0.081 nM (pChEMBL 10.09000015258789)
Descriptors: MW 354.41, ALogP 2.43, HBA 7, HBD 2, PSA 105.51, QED 0.85
Compound (SMILES): CCC(=O)NCC[C@@H]1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-LBPRGKRZSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Binding affinity against human Melatonin receptor type 1A (MT1)
Measurement: Ki = 0.0138 nM (pChEMBL 10.859999656677246)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CCC(=O)NCCC1CCc2ccc3c(c21)CCO3
InChIKey: YLXDSYKOBKBWJQ-UHFFFAOYSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.35, ALogP 2.57, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCCN)C(N)=O
InChIKey: BWXRCFNZBHEVIO-PMUGGPHNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: In vitro agonistic activity against tachykinin receptor 2 of rat colon muscularis mucosae.
Measurement: EC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 752, ALogP 1.82, HBA 8, HBD 6, PSA 205.82, QED 0.1