lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(F)c(F)c1CC/N=C(\S)Nc1ccc(Br)cn1
InChIKey: YWRMGNFFDSLFNI-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 402.26, ALogP 4.07, HBA 3, HBD 2, PSA 46.51, QED 0.45
Compound (SMILES): C#C[C@]1(O)CC[C@H]2[C@H]3[C@H](CC[C@@]21C)C1=C(CC(=O)CC1)C[C@]3(C)Cl
InChIKey: PPKSCHXFPJKNHD-BCRJPVCJSA-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 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 346.9, ALogP 4.24, HBA 2, HBD 1, PSA 37.3, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3CN(Cc4nccs4)CC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: WKVGPQBRJBFDSN-ZEQRLZLVSA-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 531.64, ALogP 4.16, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(c2ccccc2)c2ccccc2)cc1
InChIKey: JIGPDMMPUDHDSE-LJAQVGFWSA-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 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 551.75, ALogP 5.13, HBA 5, HBD 2, PSA 89.95, QED 0.26
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(c2ccccc2)C(C)C)cc1
InChIKey: DKTCANLBUFELFO-SANMLTNESA-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 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 517.74, ALogP 4.2, HBA 5, HBD 2, PSA 89.95, QED 0.35
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)c2ccco2)CC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: UIQCNEYBEDSLMK-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 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 514.54, ALogP 3.63, HBA 7, HBD 3, PSA 134, QED 0.25
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2cccs2)Oc2cccnc2-n2cccc21
InChIKey: PFPMCHYEOUWMOR-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 381.46, ALogP 4.63, HBA 6, HBD 0, PSA 56.59, QED 0.66
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@H](CO)CCCCNC(=O)CN(Cc2ccccc2)c2ccccc2)cc1
InChIKey: WGNXTDDSGVECCL-PMERELPUSA-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 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 565.78, ALogP 5, HBA 5, HBD 2, PSA 89.95, QED 0.24
Compound (SMILES): CCN(CC)C(=O)OC1=C(c2cccc(C)c2)Oc2cccnc2-n2cccc21
InChIKey: QKWMMSJSFWASJB-UHFFFAOYSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Inhibition of [3H]PK11195 binding to Peripheral type benzodiazepine receptor (PBR) in rat cortex homogenate by 50%
Measurement: Ki = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 389.46, ALogP 4.88, HBA 5, HBD 0, PSA 56.59, QED 0.64
Compound (SMILES): CCCCCCCS(=O)(=O)c1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: OXBJGGNSRIXELF-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 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 394.54, ALogP 5.55, HBA 4, HBD 0, PSA 59.92, QED 0.45
Compound (SMILES): COc1cccc2c1CC1(CCCN1C(C)=O)CO2
InChIKey: TXPZOXUTTRNCSF-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 = 81400 nM (pChEMBL 4.090000152587891)
Descriptors: MW 261.32, ALogP 2.01, HBA 3, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3Cc3nccs3)cc2)c2ccccc2n1
InChIKey: RNWQPFKNMGJQAE-OZXSUGGESA-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 531.64, ALogP 4.3, HBA 8, HBD 3, PSA 116.68, QED 0.23
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@@H]3[C@@H](C(=O)NO)CCCN3CC3CC3)cc2)c2ccccc2n1
InChIKey: XORDSICOUVZNCB-AHWVRZQESA-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 4.06, HBA 6, HBD 3, PSA 103.79, QED 0.33
Compound (SMILES): CC1=C(CCCCCC(=O)O)C(=O)c2c(O)cccc2C1=O
InChIKey: LFIAVEOALIPIMK-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibitory activity against Trypanosoma cruzi trypanothione disulfide reductase, assay in presence of 57 uM T(S)2.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 302.33, ALogP 3.12, HBA 4, HBD 2, PSA 91.67, QED 0.79
Compound (SMILES): CCN1CCC[C@H](C(=O)NO)[C@H]1C(=O)Nc1ccc(OCc2cc(C)nc3ccccc23)cc1
InChIKey: ODDGTPKMNMBICU-UPVQGACJSA-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 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 462.55, ALogP 3.67, HBA 6, HBD 3, PSA 103.79, QED 0.37
Compound (SMILES): CCC(C)[C@H](NS(=O)(=O)c1cccc2ccccc12)C(=O)N[C@@H](C)C=O
InChIKey: OLGUEGSEWSHKEY-NOBWMKPMSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibition of human cathepsin L.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 376.48, ALogP 2.24, HBA 4, HBD 2, PSA 92.34, QED 0.69
Compound (SMILES): COc1ccccc1CN1CN(c2ccccc2)C2(CCN(CCCC(=O)c3ccc(F)cc3)CC2)C1=O
InChIKey: ROIJHJVHNPMWIT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 by displacing [3H]spiperone
Measurement: Ki = 0.047 nM (pChEMBL 10.329999923706055)
Descriptors: MW 515.63, ALogP 5.14, HBA 5, HBD 0, PSA 53.09, QED 0.37
Compound (SMILES): O=C(CCN1CCN(c2ccccc2Cl)CC1)c1ccccc1
InChIKey: NCLLHIIDGKNHRA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to 5HT1A receptor
Measurement: Ki = 181.97 nM (pChEMBL 6.739999771118164)
Descriptors: MW 328.84, ALogP 3.74, HBA 3, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2cc(C)sc2C)CC1
InChIKey: XUCDKYNDDOUUDO-DYTRJAOYSA-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 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 373.52, ALogP 3.76, HBA 6, HBD 1, PSA 48.3, QED 0.48
Compound (SMILES): Cc1cc(COc2ccc(NC(=O)[C@H]3NCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1
InChIKey: JNLVNYQWIZOKGL-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 = 1 nM (pChEMBL 9)
Descriptors: MW 434.5, ALogP 2.93, HBA 6, HBD 4, PSA 112.58, QED 0.35
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc3ccccc3n2)N=C(c2ccccc2)c2ccccc21
InChIKey: JLPAWQQFBRNSBM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 435.49, ALogP 4.2, HBA 4, HBD 2, PSA 86.69, QED 0.51
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Cl)nc2)N=C(c2ccccc2)c2ccccc21
InChIKey: NGKCROPRWPNLFE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 419.87, ALogP 3.7, HBA 4, HBD 2, PSA 86.69, QED 0.63
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)COc2ccccc2)C(=O)O)cc1
InChIKey: YWKIWUVMOWTVFX-QHCPKHFHSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 490.62, ALogP 3.46, HBA 5, HBD 2, PSA 113.01, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NCc2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: ZQUKOOKWYJWUNL-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 449.58, ALogP 4.61, HBA 5, HBD 3, PSA 91.32, QED 0.42
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(NC(=O)c2cccnc2)cc1-c1ccccc1C)C(=O)O
InChIKey: BAHKOJQJPOYSCN-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 463.56, ALogP 4.25, HBA 5, HBD 3, PSA 108.39, QED 0.44
Compound (SMILES): CCc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: QNAFAZZAFRTFMZ-DEOSSOPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 464.59, ALogP 4.83, HBA 5, HBD 2, PSA 88.52, QED 0.42
Compound (SMILES): O=C(O)CCCC[C@@H]1CCSS1
InChIKey: AGBQKNBQESQNJD-SSDOTTSWSA-N
Target: TAR DNA-binding protein 43 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13148
Assay: Inhibition of TDP-43 (unknown origin) binding to RNA
Measurement: IC50 = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 206.33, ALogP 2.79, HBA 3, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc([N+](=O)[O-])c2)N=C(c2ccccc2)c2ccccc21
InChIKey: YGXNEKGXSLNWFW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 429.44, ALogP 3.56, HBA 5, HBD 2, PSA 116.94, QED 0.49
Compound (SMILES): CCO[C@@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@@]1(C)Br
InChIKey: PEXTUNYSUGCNRK-SEKBPNPPSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration in vitro against HIV-1-infected CEM cells relative to uninfected untreated controls
Measurement: EC50 = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 392.21, ALogP 0.84, HBA 6, HBD 2, PSA 136.86, QED 0.31
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1ccns1
InChIKey: ODIXSVXECWIULF-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 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 336.24, ALogP 4.73, HBA 3, HBD 1, PSA 33.12, QED 0.75
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)(c2ccccn2)n2ccnc2)cc1
InChIKey: NZRRSFAGOFPYPR-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 = 28.51 nM (pChEMBL 7.539999961853027)
Descriptors: MW 380.28, ALogP 5.43, HBA 3, HBD 0, PSA 30.71, QED 0.47
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: OOTVLKSCGYKBDY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 527.59, ALogP 5.7, HBA 8, HBD 1, PSA 103.14, QED 0.27
Compound (SMILES): O=C(Cc1cccc2ccccc12)Nc1nc2nn(CCc3ccccc3)cc2c2nc(-c3ccco3)nn12
InChIKey: ZWOVBVVGJSVBEE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 513.56, ALogP 5.31, HBA 8, HBD 1, PSA 103.14, QED 0.31
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Br)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: JRKSHNSHXXMBFL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 463.33, ALogP 4.41, HBA 3, HBD 2, PSA 73.8, QED 0.6
Compound (SMILES): Cc1nc(N)nc(N)c1-c1cccc2ccccc12
InChIKey: OOADONIMSXONCE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Competitive inhibition of mammalian Dihydrofolate reductase
Measurement: Ki = 56000 nM (pChEMBL 4.25)
Descriptors: MW 250.31, ALogP 2.77, HBA 4, HBD 2, PSA 77.82, QED 0.7
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C(=O)Cc2ccccc2)C(=O)O)cc1
InChIKey: JNQDZKNQSKURFC-QHCPKHFHSA-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 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 502.63, ALogP 3.19, HBA 5, HBD 2, PSA 120.85, QED 0.3
Compound (SMILES): CCCCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O
InChIKey: NOIUQSIMNMZHIP-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 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 374.53, ALogP 6.33, HBA 3, HBD 0, PSA 34.89, QED 0.39
Compound (SMILES): CCCCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: ULTMGWFLUDWFJR-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 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 345.49, ALogP 6.19, HBA 3, HBD 1, PSA 37.81, QED 0.47
Compound (SMILES): CCCCCCCCCNc1cc(-c2ccccc2)c(-c2ccccc2)nn1
InChIKey: DJEVJRYRHKTJOE-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 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 373.54, ALogP 6.97, HBA 3, HBD 1, PSA 37.81, QED 0.37
Compound (SMILES): Cc1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2C3c4ccccc4C(c4ccccc43)C2C(=O)NCC23CC4CC(CC(C4)C2)C3)cc1C
InChIKey: YMRVQXOCHIMGJT-HGHTUFSFSA-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 = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 691.92, ALogP 7.83, HBA 3, HBD 3, PSA 87.3, QED 0.17
Compound (SMILES): CO[C@@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@@]1(C)I
InChIKey: UAZORMJZFVHZFJ-SFUXRWESSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration in vitro against HIV-1-infected CEM cells relative to uninfected untreated controls
Measurement: EC50 = 5.15 nM (pChEMBL 8.289999961853027)
Descriptors: MW 425.18, ALogP 0.49, HBA 6, HBD 2, PSA 136.86, QED 0.22
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(Br)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: OEVJVZBGSGPADR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.33, ALogP 4.41, HBA 3, HBD 2, PSA 73.8, QED 0.6
Compound (SMILES): CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4ccccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: DTKRCIBCJDXQMT-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 = 1 nM (pChEMBL 9)
Descriptors: MW 462.51, ALogP 2.74, HBA 6, HBD 3, PSA 120.86, QED 0.38
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(F)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: QBJGCAMDCHNRMU-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 402.43, ALogP 3.79, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(F)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: AMWVZOVNBJVEHM-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 402.43, ALogP 3.79, HBA 3, HBD 2, PSA 73.8, QED 0.7
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccccn2)N=C(c2ccccc2)c2ccccc21
InChIKey: OCYOPUXNKHBTCP-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 337 nM (pChEMBL 6.46999979019165)
Descriptors: MW 385.43, ALogP 3.04, HBA 4, HBD 2, PSA 86.69, QED 0.73
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccncc2)N=C(c2ccccc2)c2ccccc21
InChIKey: DEHMKGDWUFOKQG-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 385.43, ALogP 3.04, HBA 4, HBD 2, PSA 86.69, QED 0.73
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2cnnc2)cc1
InChIKey: AIKBWGFUDXJFEP-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 = 9.29 nM (pChEMBL 8.029999732971191)
Descriptors: MW 304.18, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2cncn2)cc1
InChIKey: UZDYDLXXMIVUMU-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 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 304.18, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2cccn2)cc1
InChIKey: DTFGQQKWZKGCGT-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 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 303.19, ALogP 4.83, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)N2CCNCC2)cc1
InChIKey: PTLFMGDNZYQISN-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 = 1931.97 nM (pChEMBL 5.710000038146973)
Descriptors: MW 321.25, ALogP 3.99, HBA 2, HBD 1, PSA 15.27, QED 0.92
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)C1C2c3ccccc3C(c3ccccc32)C1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(CO)cc(CO)c1
InChIKey: FAESKQGIFZWELQ-JZFOZEKSSA-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 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 723.91, ALogP 6.19, HBA 5, HBD 5, PSA 127.76, QED 0.13
Compound (SMILES): O=C(NCC12CC3CC(CC(C3)C1)C2)C1C2c3ccccc3C(c3ccccc32)C1C(=O)N[C@@H](Cc1ccccc1)C(=O)Nc1cc(-n2cnnn2)cc(-n2cnnn2)c1
InChIKey: XUEXTSCZDZCTEP-JZFOZEKSSA-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 = 17.78 nM (pChEMBL 7.75)
Descriptors: MW 799.94, ALogP 5.16, HBA 11, HBD 3, PSA 174.5, QED 0.16
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: XFPUHEASCSXICK-SQNIBIBYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 390.53, ALogP 1.1, HBA 4, HBD 4, PSA 127.31, QED 0.45
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCCN)C(=O)Nc1ccccc1
InChIKey: YLFRNDPMRQUKDD-OIBXWCBGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 467.61, ALogP 2.09, HBA 5, HBD 5, PSA 139.34, QED 0.27
Compound (SMILES): C[C@@H](N)C(=O)N[C@@H](CCc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)Nc1ccccc1
InChIKey: XVGNAZNOVPHPDB-COPCDDAFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 453.59, ALogP 1.7, HBA 5, HBD 5, PSA 139.34, QED 0.29
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)c2ccccc2)C(=O)O)cc1
InChIKey: YWKADOPMUBHRJH-QFIPXVFZSA-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 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 460.6, ALogP 3.7, HBA 4, HBD 2, PSA 103.78, QED 0.47
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CCCc2ccccc2)C(=O)O)cc1
InChIKey: PYLTWZXLMIVOSX-VWLOTQADSA-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 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 502.68, ALogP 4.4, HBA 4, HBD 2, PSA 103.78, QED 0.35
Compound (SMILES): COC(=O)[C@H](CCSC)NC(=O)c1ccc(NC[C@@H](N)CS)cc1-c1ccccc1
InChIKey: GKFPROVOIQKYTO-UZLBHIALSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 447.63, ALogP 3.05, HBA 7, HBD 4, PSA 93.45, QED 0.31
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1C(F)(F)F)C(=O)O
InChIKey: QJFOISIWMUDNQL-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 504.53, ALogP 5.28, HBA 5, HBD 2, PSA 88.52, QED 0.39
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1ccccc1Cl)C(=O)O
InChIKey: QRPJKDFOVPEXGU-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 470.98, ALogP 4.92, HBA 5, HBD 2, PSA 88.52, QED 0.44
Compound (SMILES): CC(=O)N1CC[C@H](C(=O)Nc2ccc(COc3ccnc4cc(C(F)(F)F)ccc34)cc2)[C@@H](C(=O)NO)C1
InChIKey: DWPJTZNVLPANSJ-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 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 530.5, ALogP 3.76, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccnc2)N=C(c2ccccc2)c2ccccc21
InChIKey: WOAOPOJFRPETIS-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 385.43, ALogP 3.04, HBA 4, HBD 2, PSA 86.69, QED 0.73
Compound (SMILES): COc1cccc(-c2cc(COc3cccnc3)ccc2C(=O)N[C@@H](CCSC)C(=O)O)c1
InChIKey: ZKMGCRAOUHROOG-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 466.56, ALogP 4.27, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): COc1ccccc1-c1cc(COc2cccnc2)ccc1C(=O)N[C@@H](CCSC)C(=O)O
InChIKey: MHYPUQIQKQUZDY-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 466.56, ALogP 4.27, HBA 6, HBD 2, PSA 97.75, QED 0.44
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(COc2cccnc2)cc1-c1cccc(C)c1)C(=O)O
InChIKey: WIMKUMQZGRXRCD-QHCPKHFHSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 450.56, ALogP 4.57, HBA 5, HBD 2, PSA 88.52, QED 0.47
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(OCc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: MIEQINSUANMKFC-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
Descriptors: MW 436.53, ALogP 4.26, HBA 5, HBD 2, PSA 88.52, QED 0.49
Compound (SMILES): O=C(Nc1ccc(Cl)cc1)NC1N=C(c2ccccc2)c2ccccc2NC1=O
InChIKey: LJCDYOZXZSZCAO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 404.86, ALogP 4.28, HBA 3, HBD 3, PSA 82.59, QED 0.61
Compound (SMILES): CCOC(=O)CN1C(=O)C(NC(=O)N[C@@H](C)c2ccccc2)N=C(c2ccccc2)c2ccccc21
InChIKey: GGAUMLUJTJWGNY-SXMXNQBWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 484.56, ALogP 3.82, HBA 5, HBD 2, PSA 100.1, QED 0.5
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)C2CC2c2ccccc2)C(=O)O)cc1
InChIKey: KFUNJVIECLIQDL-STEQJIOHSA-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 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 500.66, ALogP 4.19, HBA 4, HBD 2, PSA 103.78, QED 0.4
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: ZWWUPVSGWDQSED-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]2-(di-N-propylamino)-8-hydroxytetralin binding to 5-HT1A receptor of rat frontal cortex homogenates
Measurement: Ki = 0.7079 nM (pChEMBL 9.149999618530273)
Descriptors: MW 413.52, ALogP 2.29, HBA 6, HBD 0, PSA 62.32, QED 0.71
Compound (SMILES): NCCCC(=O)N1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: QCFYGJJTWBCGJI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 607 nM (pChEMBL 6.21999979019165)
Descriptors: MW 358.87, ALogP 3.3, HBA 3, HBD 2, PSA 66.56, QED 0.88
Compound (SMILES): CCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: XSXUSVIDKUVHNZ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 634 nM (pChEMBL 6.199999809265137)
Descriptors: MW 329.87, ALogP 4.84, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CNCCCCN1CCc2cc(Cl)c(O)cc2C(c2ccccc2)C1
InChIKey: JQYPCXSMFIVWTI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal membranes using [3H]-SCH- 23390 as radioligand.
Measurement: Ki = 106 nM (pChEMBL 6.96999979019165)
Descriptors: MW 358.91, ALogP 4.04, HBA 3, HBD 2, PSA 35.5, QED 0.76
Compound (SMILES): CCCCCCCn1nc(-c2ccccc2)c(-c2ccccc2)cc1=O
InChIKey: FJCDJZMWXVKJLR-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 = 86000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 346.47, ALogP 5.55, HBA 3, HBD 0, PSA 34.89, QED 0.5
Compound (SMILES): CCNC(=O)CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21
InChIKey: XEZLUNNFRDYGIL-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 489.96, ALogP 3.81, HBA 4, HBD 3, PSA 102.9, QED 0.49
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(CSc2cccnc2)cc1-c1ccccc1)C(=O)O
InChIKey: MAEKAQMLARCSLM-QFIPXVFZSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: In vitro inhibition of farnesyltransferase from bovine brain
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 452.6, ALogP 4.98, HBA 5, HBD 2, PSA 79.29, QED 0.42
Compound (SMILES): CNC(C)[C@H]1CCC(NC(=O)OCC2c3ccccc3-c3ccc(S(=O)(=O)O)cc32)[C@@H](O[C@@H]2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)O1
InChIKey: KMGRSQYALCCYNB-BUAXULEFSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Evaluated for inhibition of Serum albumin evoked PNPA hydrolysis in presence of 0.7 M of FMS
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 1384.52
Compound (SMILES): CNC(C)[C@H]1CCC(N)[C@@H](O[C@@H]2C(N)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)O1
InChIKey: SUYQBHMHGJMLRF-DIXJEUFJSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: The compound was evaluated for pharmacokinetic parameters Serum albumin associating affinity
Measurement: Kd = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 779.91, ALogP -0.5, HBA 15, HBD 9, PSA 266.41, QED 0.13
Compound (SMILES): CNC(C)[C@H]1CCC(N)[C@@H](O[C@@H]2C(NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C[C@@H](NC(=O)OCC3c4ccccc4-c4ccc(S(=O)(=O)O)cc43)C(O[C@H]3OC[C@](C)(O)C(NC)[C@@H]3O)[C@@H]2O)O1
InChIKey: BLIDMTGJZBZRTA-HOPATGJDSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: The compound was evaluated for pharmacokinetic parameters Serum albumin associating affinity
Measurement: Kd = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 1082.22
Compound (SMILES): OC(c1ccc(Cl)cc1)(c1ccc(Cl)cc1)c1cc[nH]n1
InChIKey: FCQLKGAQFFLRHH-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 = 89.95 nM (pChEMBL 7.050000190734863)
Descriptors: MW 319.19, ALogP 4, HBA 2, HBD 2, PSA 48.91, QED 0.77
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(C#Cc2ccc3ncccc3c2)cc1
InChIKey: JFZMYYGJKATRJG-VXKWHMMOSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 7240 nM (pChEMBL 5.139999866485596)
Descriptors: MW 413.48, ALogP 3.88, HBA 4, HBD 3, PSA 91.32, QED 0.35
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccc3ncccc3c2)cc1
InChIKey: SAHHDJPYSWCBQK-SFTDATJTSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)NCc1ccccc1
InChIKey: SMGJLVKJUBCWKY-STXQHDJLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 519.69, ALogP 3.42, HBA 4, HBD 5, PSA 129.11, QED 0.24
Compound (SMILES): O=C(NO)[C@H]1CCCC[C@@H]1C(=O)Nc1ccc(COc2ccnc3ccccc23)cc1
InChIKey: CTQQHSLVVFZJEY-OALUTQOASA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 419.48, ALogP 4.06, HBA 5, HBD 3, PSA 100.55, QED 0.41
Compound (SMILES): O=C(NO)[C@H]1CCC[C@@H]1C(=O)Nc1ccc(OCc2ccncc2)cc1
InChIKey: RSQQVXDXQWIKTP-IRXDYDNUSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Sus scrofa
UniProt: O77636
Assay: Inhibition of porcine TACE
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 355.39, ALogP 2.52, HBA 5, HBD 3, PSA 100.55, QED 0.55
Compound (SMILES): CC1(C)CC(=O)N(CCN2CCN(c3cccc4c3OCCO4)CC2)C(=O)C1
InChIKey: GEGRDJULNMFLQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]2-(di-N-propylamino)-8-hydroxytetralin binding to 5-HT1A receptor of rat frontal cortex homogenates
Measurement: Ki = 4.677 nM (pChEMBL 8.329999923706055)
Descriptors: MW 387.48, ALogP 1.75, HBA 6, HBD 0, PSA 62.32, QED 0.73
Compound (SMILES): O=C1CCCC(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: LJGCLMAARJYFGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]2-(di-N-propylamino)-8-hydroxytetralin binding to 5-HT1A receptor of rat frontal cortex homogenates
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 359.43, ALogP 1.12, HBA 6, HBD 0, PSA 62.32, QED 0.75
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2nccn2)cc1
InChIKey: YZCGKHJOYXRHSB-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 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 304.18, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2ccnn2)cc1
InChIKey: PRRSYFZERBDOEZ-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 = 18.49 nM (pChEMBL 7.730000019073486)
Descriptors: MW 304.18, ALogP 4.22, HBA 3, HBD 0, PSA 30.71, QED 0.72
Compound (SMILES): Cc1cc(C)n(CCCCCC[S+]([O-])c2nc(-c3ccccc3)c(-c3ccccc3)[nH]2)n1
InChIKey: TVSPJKIQOPZAPE-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 = 100 nM (pChEMBL 7)
Descriptors: MW 446.62, ALogP 5.93, HBA 4, HBD 1, PSA 69.56, QED 0.24
Compound (SMILES): COC(=O)Cc1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: JQLYBDRQGLNGEO-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 32.6 nM (pChEMBL 7.489999771118164)
Descriptors: MW 456.5, ALogP 3.36, HBA 5, HBD 2, PSA 100.1, QED 0.58
Compound (SMILES): COc1ccccc1N1CCN(CCC(=O)c2ccc(C)s2)CC1
InChIKey: GKFAMQWFMFWCRS-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 344.48, ALogP 3.46, HBA 5, HBD 0, PSA 32.78, QED 0.75
Compound (SMILES): Cc1ccc(C(O)(c2ccc(Cl)cc2)c2cccnc2)cc1
InChIKey: DTBXINDIVNSDJJ-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 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 309.8, ALogP 4.33, HBA 2, HBD 1, PSA 33.12, QED 0.78
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)CSc2ccccc2)C(=O)O)cc1
InChIKey: FPCXMILVEIMFDV-QHCPKHFHSA-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 = 18 nM (pChEMBL 7.75)
Descriptors: MW 506.69, ALogP 4.17, HBA 5, HBD 2, PSA 103.78, QED 0.29
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2)N=C(c2ccccc2)c2ccccc21)NCc1ccccc1
InChIKey: OEDAOQUACKHAEX-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 552.03, ALogP 4.99, HBA 4, HBD 3, PSA 102.9, QED 0.3
Compound (SMILES): CCN(CC)CC(=O)OCCN1C(=O)C(NC(=O)Nc2cccc(C)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: RSOKAKNJZRWVOW-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 541.65, ALogP 4.21, HBA 6, HBD 2, PSA 103.34, QED 0.37
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](C)N)C(=O)Nc1ccccc1
InChIKey: JYURJYKWTOMFTE-VSDWSMLSSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 463.58, ALogP 2.71, HBA 4, HBD 5, PSA 129.11, QED 0.32
Compound (SMILES): CC(C)C[C@@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCc1ccccc1
InChIKey: CLEOQVDSXZQLLG-DSITVLBTSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human fibroblast stromelysin
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 480.65, ALogP 2.93, HBA 4, HBD 4, PSA 113.32, QED 0.35
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: PTYJJEPYLJIREH-YSOFMPHNSA-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 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 645.8, ALogP 4.77, HBA 4, HBD 4, PSA 124.6, QED 0.25
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Cl)c(Cl)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: GXDXCSPGUAUTAJ-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 453.33, ALogP 4.96, HBA 3, HBD 2, PSA 73.8, QED 0.59
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2ccc(Cl)cc2Cl)N=C(c2ccccc2)c2ccccc21
InChIKey: RMFQRAHXLSVHHC-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 453.33, ALogP 4.96, HBA 3, HBD 2, PSA 73.8, QED 0.59
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(Nc3ccccc3)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: PBDYWZQYCKEXIQ-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of binding of [125I]CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue
Measurement: IC50 = 2560 nM (pChEMBL 5.590000152587891)
Descriptors: MW 475.55, ALogP 5.39, HBA 4, HBD 3, PSA 85.83, QED 0.36
Compound (SMILES): Clc1ccc(C(c2ccc(Cl)cc2)n2ncnn2)cc1
InChIKey: DIKFTTPTTFVNPW-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 = 149.97 nM (pChEMBL 6.820000171661377)
Descriptors: MW 305.17, ALogP 3.62, HBA 4, HBD 0, PSA 43.6, QED 0.74
Compound (SMILES): CC(=O)c1cccc(NC(=O)NC2N=C(c3ccccc3)c3ccccc3N(C)C2=O)c1
InChIKey: MJHZDMPFYMPLDE-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 426.48, ALogP 3.85, HBA 4, HBD 2, PSA 90.87, QED 0.62
Compound (SMILES): COc1ccccc1N1CCN(CC/C(=N\O)c2ccccc2)CC1
InChIKey: ATWJQYZJOYHFBK-DYTRJAOYSA-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 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 339.44, ALogP 3.09, HBA 5, HBD 1, PSA 48.3, QED 0.5
Compound (SMILES): CN(Cc1ccccc1)C(=O)/C=C1\c2nc3ccccc3cc2C(=O)N1c1ccc(Cl)cc1
InChIKey: LFAGETZMINAACK-LFVJCYFKSA-N
Target: Translocator protein (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16257
Assay: Binding affinity against peripheral benzodiazepine receptor( PBR).
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 453.93, ALogP 5.55, HBA 3, HBD 0, PSA 53.51, QED 0.38
Compound (SMILES): Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)[C@@H](O)Cc2ccccc2)C(=O)O)cc1
InChIKey: OZFMLABPBWLLNO-ZEQRLZLVSA-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 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 504.65, ALogP 2.99, HBA 5, HBD 3, PSA 124.01, QED 0.34
Compound (SMILES): CO[C@H]1N(C2CC(N=[N+]=[N-])C(CO)O2)C(=O)NC(=O)[C@]1(C)Br
InChIKey: DKNXBVBXWMIPTC-VDAHKBHNSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Effective concentration in vitro against HIV-1-infected CEM cells relative to uninfected untreated controls
Measurement: EC50 = 3.27 nM (pChEMBL 8.479999542236328)
Descriptors: MW 378.18, ALogP 0.45, HBA 6, HBD 2, PSA 136.86, QED 0.32
Compound (SMILES): O=C(O)CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1C2c3ccccc3C(c3ccccc32)C1C(=O)NCC12CC3CC(CC(C3)C1)C2
InChIKey: TUGLFOOUIBUAGY-DDMGOZEOSA-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 = 870.96 nM (pChEMBL 6.059999942779541)
Descriptors: MW 684.84, ALogP 5.25, HBA 4, HBD 5, PSA 140.39, QED 0.16
Compound (SMILES): O=C(NO)[C@H]1CN(C(=O)C2CC2)CC[C@@H]1C(=O)Nc1ccc(OCc2ccnc3ccccc23)cc1
InChIKey: HWWUSFMLISZBRB-GOTSBHOMSA-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 488.54, ALogP 3.13, HBA 6, HBD 3, PSA 120.86, QED 0.35
Compound (SMILES): C=C1CCC(c2ccc(CNC(=N)N)cc2)C(=O)O1
InChIKey: UMOBBFIXDWSJPG-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for its binding affinity against the enzyme Urokinase-type plasminogen activator
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 259.31, ALogP 1.6, HBA 3, HBD 3, PSA 88.2, QED 0.44
Compound (SMILES): N=C(N)NCc1ccc(C2CC/C(=C/I)OC2=O)cc1
InChIKey: HNGQAWXKSWVXIP-XFFZJAGNSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Compound was tested for its binding affinity against the enzyme Urokinase-type plasminogen activator
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 385.2, ALogP 2.37, HBA 3, HBD 3, PSA 88.2, QED 0.32
Compound (SMILES): N=C(N)Nc1ccc(C2C/C(=C/I)OC(=O)C2NC(=O)c2ccccc2)cc1
InChIKey: XDKMLHUPRBBCGK-PTNGSMBKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for its binding affinity against the enzyme trypsin
Measurement: Ki = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 490.3, ALogP 3.1, HBA 4, HBD 4, PSA 117.3, QED 0.23
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(Cl)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: LUSQLJBVTOBLCB-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 418.88, ALogP 4.3, HBA 3, HBD 2, PSA 73.8, QED 0.67
Compound (SMILES): Cc1cccc(NC(=O)NC2N=C(c3ccncc3)c3ccccc3N(C)C2=O)c1
InChIKey: OJASYJSBXRPJBV-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 399.45, ALogP 3.35, HBA 4, HBD 2, PSA 86.69, QED 0.71
Compound (SMILES): CN1C(=O)C(NC(=O)Nc2cccc(CNC(=O)OC(C)(C)C)c2)N=C(c2ccccc2)c2ccccc21
InChIKey: ZMXCNSFRIWUHKR-UHFFFAOYSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 513.6, ALogP 4.67, HBA 5, HBD 3, PSA 112.13, QED 0.46