lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: VEJXGCLHDBGQMF-YFKPBYRVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 306.73, ALogP 0.19, HBA 4, HBD 3, PSA 126.56, QED 0.73
Compound (SMILES): COc1cc(C(=O)O)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: KFQBKNCZRCRBOU-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes.
Measurement: Ki = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 422.48, ALogP 4.97, HBA 5, HBD 2, PSA 89.79, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCCC(=O)O)cc1
InChIKey: ODPJAESBYRCZEH-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 415 nM (pChEMBL 6.380000114440918)
Descriptors: MW 286.31, ALogP -0.07, HBA 4, HBD 3, PSA 126.56, QED 0.63
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: XVXCKHQWKUVAPE-LURJTMIESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 272.28, ALogP -0.46, HBA 4, HBD 3, PSA 126.56, QED 0.68
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of DAT (unknown origin) assessed as transporter-mediated dopamine reuptake
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)NCCc1ccccc1
InChIKey: VKPCYODWIYLFDI-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 397.54, ALogP 4.01, HBA 2, HBD 2, PSA 44.37, QED 0.63
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccc3C(C)=O)cc2)CC2CCC1N2C
InChIKey: IKFLALJPMIMFEC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 377.48, ALogP 4.3, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): CN(C)c1ccc(C(=O)c2cc(/C=C/C(=O)NO)n(C)c2)cc1
InChIKey: YYJNJTYRTHFTKU-CMDGGOBGSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Mus musculus
UniProt: O09106
Assay: In vitro for anti-HDAC1 (Histone deacetylase 1) activity in mouse A20 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 313.36, ALogP 1.84, HBA 5, HBD 2, PSA 74.57, QED 0.38
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)NCc1ccccc1
InChIKey: MLOQSCVFJJQLDB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 383.51, ALogP 3.97, HBA 2, HBD 2, PSA 44.37, QED 0.68
Compound (SMILES): C=C1C[C@H](C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: XYMDPKIGECPIII-ZKYQVNSYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 985 nM (pChEMBL 6.010000228881836)
Descriptors: MW 339.27, ALogP 4.94, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): CCCCc1nc2c(C(N)=O)cccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: KKTYSKIKXRYUFD-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 13001.7 nM (pChEMBL 4.889999866485596)
Descriptors: MW 451.53, ALogP 4.37, HBA 6, HBD 2, PSA 115.37, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCCCC(=O)O)ccc1Cl
InChIKey: LOUXXKDTCNOQEO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 320.75, ALogP 0.58, HBA 4, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: DUEPDEGQJUXNFY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.6, ALogP 4.2, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: UEFOOXBQBNWTDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 258.25, ALogP -0.85, HBA 4, HBD 3, PSA 126.56, QED 0.65
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1ccccc1C(F)(F)F
InChIKey: BKGDSYCWICQSPA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 437.48, ALogP 5.31, HBA 2, HBD 2, PSA 44.37, QED 0.46
Compound (SMILES): COc1cccc(C(=O)NCCCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: CVTGZSHIONODBU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 380.53, ALogP 4.16, HBA 3, HBD 1, PSA 41.57, QED 0.66
Compound (SMILES): O=C(NCCCCN1CCC(Cc2ccccc2)CC1)c1ccccc1
InChIKey: CLFPTLFVCTUNRM-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 350.51, ALogP 4.15, HBA 2, HBD 1, PSA 32.34, QED 0.73
Compound (SMILES): CN(C)c1ccc(NC(=O)NCCCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: WXIWAAYRLIHEQS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 394.56, ALogP 4.22, HBA 3, HBD 2, PSA 47.61, QED 0.66
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](C(C)C)N(C)C(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(=O)O
InChIKey: HRBYLFMJMRLSCD-SQSAXNKISA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 638.86, ALogP 0.57, HBA 9, HBD 6, PSA 188.16, QED 0.09
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: DFNOKXHMHRDRNE-QDKCGITRSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 612.82, ALogP 0.01, HBA 9, HBD 8, PSA 205.74, QED 0.06
Compound (SMILES): CCCCCC(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C
InChIKey: PVUUUGXKGSSVMK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 408.5, ALogP 4.99, HBA 4, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccc3OC)cc2)CC2CCC1N2C
InChIKey: CCWOTPZOCKHRAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Affinity for Serotonin transporter by displacing [3H]paroxetine from rat forebrain
Measurement: Ki = 79.5 nM (pChEMBL 7.099999904632568)
Descriptors: MW 365.47, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.76
Compound (SMILES): CCCC(CC)C(=O)Nc1ccc2c(c1)c(Cc1ccc(C(=O)O)cc1OC)cn2C
InChIKey: WIENUJFEQASGOK-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Inhibition constant for displacement of [3H]LTD4 on guinea pig lung parenchymal membranes.
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 422.53, ALogP 5.24, HBA 4, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1ccccc1
InChIKey: QHSIDOWZSDCHKB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 369.48, ALogP 4.29, HBA 2, HBD 2, PSA 44.37, QED 0.72
Compound (SMILES): CC[C@@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: UEKNCACYTQCRSI-DNRSQYFGSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 451.61, ALogP 4.5, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): CC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: UEKNCACYTQCRSI-RCXJIHSJSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 451.61, ALogP 4.5, HBA 4, HBD 3, PSA 81.67, QED 0.37
Compound (SMILES): C=C1CC[C@@H](Br)C(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-MLGOLLRUSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): N#Cc1ccc(NC(=O)NCCCN2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIKey: PNUJVCPETLATLT-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.49, ALogP 4.16, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccccc2)CC1)Nc1ccc(C(F)(F)F)cc1
InChIKey: UZLFFYMRSYPRFX-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 419.49, ALogP 5.17, HBA 2, HBD 2, PSA 44.37, QED 0.61
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSC(=O)OCc1ccccc1)C(=O)NCC(=O)O)C(=O)O
InChIKey: ASKLIFLGJJZFTM-STQMWFEESA-N
Target: Hydroxyacylglutathione hydrolase, mitochondrial (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35952
Assay: In vivo inhibitory activity against glyoxalase II in rat liver
Measurement: Ki = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 441.46, ALogP -0.07, HBA 8, HBD 5, PSA 185.12, QED 0.28
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: XIKCHHFMJZCKKA-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 404.56, ALogP 4.8, HBA 3, HBD 2, PSA 68.16, QED 0.59
Compound (SMILES): CN(C)c1ccc(NC(=O)NCCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CC4)cc1
InChIKey: JHMQJHNRUFSOMK-DHIUTWEWSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 419.57, ALogP 3.5, HBA 4, HBD 2, PSA 50.85, QED 0.7
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](CNC(=O)c1cc2n(n1)CCCN(CCC1CCNCC1)C2=O)C(=O)O
InChIKey: VYKRADAUJUCJRE-SFHVURJKSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 512.63, ALogP 0.02, HBA 8, HBD 4, PSA 162.73, QED 0.3
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of aggregation of human gel-filtered platelets measured by light transmittance method at 37 degrees C.
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ABJAWIURZINEPF-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 314.36, ALogP 0.56, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NC(C(=O)O)c2ccccc2)cc1
InChIKey: KRYRVYVUCKOBBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 334.35, ALogP 0.89, HBA 4, HBD 3, PSA 126.56, QED 0.75
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H](NC(=O)[C@H](S)NC(=O)[C@H](N)CCCCN)C(C)(C)C)C(=O)O
InChIKey: TZGPBIZTBHUSEI-XMLSHEPFSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 638.86, ALogP 0.62, HBA 9, HBD 7, PSA 196.95, QED 0.08
Compound (SMILES): C=C1C=CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: JNOHYAULZURALP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 783 nM (pChEMBL 6.110000133514404)
Descriptors: MW 337.26, ALogP 4.86, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): C=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: LMHUNJRFYIMKDB-SMDDNHRTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 458 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.3, ALogP 5.33, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)Nc2nnc(S)s2)ccc1Cl
InChIKey: PJOBQJXXLDUEAT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 350.83, ALogP 1.38, HBA 7, HBD 3, PSA 115.04, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIKey: IRYKXDYOTQBKHB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 417.9, ALogP 0.61, HBA 5, HBD 3, PSA 149.42, QED 0.63
Compound (SMILES): O=C(O)C1(c2ccc3c(c2)OC[C@H](Cc2ccc(-c4ccccc4)cc2)[C@H]3O)CCCC1
InChIKey: KMNLXCBYBKHKSK-BKMJKUGQSA-N
Target: Leukotriene B4 receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15722
Assay: Compound was tested for inhibitory activity against Leukotriene B4 receptor binding
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 428.53, ALogP 5.53, HBA 3, HBD 2, PSA 66.76, QED 0.56
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@H](C(=O)O)C(O)c2ccccc2)cc1
InChIKey: NIDAQZVGJPKDSK-LSLKUGRBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 364.38, ALogP 0.25, HBA 5, HBD 4, PSA 146.79, QED 0.58
Compound (SMILES): C=C1CC[C@@H](Br)C(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-BLLLJJGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 549 nM (pChEMBL 6.260000228881836)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1cccc(-c2ncc[nH]2)c1
InChIKey: CFTGTDFHYVRNEP-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.55, ALogP 4.68, HBA 3, HBD 3, PSA 73.05, QED 0.45
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)s1
InChIKey: UOOFMVGXOCHAIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 397.85, ALogP -0.26, HBA 8, HBD 3, PSA 175.2, QED 0.59
Compound (SMILES): O=C(NCCCN1CCC(Cc2ccc(F)cc2)CC1)Nc1cccc(-c2cccs2)c1
InChIKey: YYWWCBOBWQSRAR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 451.61, ALogP 6.02, HBA 3, HBD 2, PSA 44.37, QED 0.41
Compound (SMILES): O=C(NCCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)C12CC3CC(CC(C3)C1)C2
InChIKey: SYGPRZVXACOFFG-NCNWNLKQSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 433.64, ALogP 4.33, HBA 3, HBD 1, PSA 35.58, QED 0.68
Compound (SMILES): O=C(NCCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)C1CCCCC1
InChIKey: AOIYRGJEOWHRNF-FGZHOGPDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 381.56, ALogP 3.7, HBA 3, HBD 1, PSA 35.58, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)NCCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3
InChIKey: DPPCNMGUWQNGFW-RTBURBONSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 25600 nM (pChEMBL 4.590000152587891)
Descriptors: MW 355.53, ALogP 3.16, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIKey: QJNBMRSJXIZVSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.87, ALogP 0.56, HBA 5, HBD 3, PSA 149.42, QED 0.67
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)NCC(=O)O
InChIKey: ZVFPBYICJBFDIA-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 405.86, ALogP 0.33, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)CC3CCCC3)cc21
InChIKey: QZUGWDCZZPNSMW-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 406.48, ALogP 4.92, HBA 4, HBD 2, PSA 80.56, QED 0.58
Compound (SMILES): Cc1ccc(CC2CCN(CCCNC(=O)Nc3cccc(C#N)c3)CC2)cc1
InChIKey: MWXMIUQKKOBQAH-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.53, ALogP 4.33, HBA 3, HBD 2, PSA 68.16, QED 0.69
Compound (SMILES): COc1cc(C(=O)O)ccc1Cn1ccc2ccc(NC(=O)OC3CCCC3)cc21
InChIKey: XJCLVUFSVBCYLV-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 408.45, ALogP 4.89, HBA 5, HBD 2, PSA 89.79, QED 0.61
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)c1ccccn1)CC(C)C
InChIKey: QKGIVFXXAJEIST-VGSWGCGISA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 434.54, ALogP 3.27, HBA 4, HBD 3, PSA 103.95, QED 0.43
Compound (SMILES): CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)NN)CC(C)C
InChIKey: UQQMFHHUUGVIPE-FWJOYPJLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of matrix metalloprotease-1
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 387.48, ALogP 0.98, HBA 4, HBD 5, PSA 129.11, QED 0.25
Compound (SMILES): COc1ccc(-c2nc(SCCCCCSc3nc4c(=O)n(C)c(=O)n(C)c4[nH]3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: QKGHZHWUWFQLQJ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 592.75, ALogP 5.09, HBA 10, HBD 2, PSA 119.82, QED 0.15
Compound (SMILES): COc1cccc(NC(=O)N2CCO[C@@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: CBNWNPGNUKPULD-DEOSSOPVSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 441.55, ALogP 4.02, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): C=C1CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: ZHVKQLMQUPEPHX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: QLTIGDUKNMBVNZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 1295 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.28, ALogP 5.25, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): C=C1CCCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 4020 nM (pChEMBL 5.400000095367432)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): COc1cccc(NC(=O)N2CCO[C@H](CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: CBNWNPGNUKPULD-XMMPIXPASA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.55, ALogP 4.02, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIKey: MASVSKIWULLJAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 389.84, ALogP 0.89, HBA 5, HBD 3, PSA 149.42, QED 0.71
Compound (SMILES): COc1cccc(NC(=O)N2CCN(C(=O)OC(C)(C)C)C(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: BYJSSJUUKGUDHW-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro C-C chemokine receptor type 3 receptor activity of compound to inhibit eotaxin induced [Ca2+] mobilization in human eosinophil chemotaxis assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 540.68, ALogP 5.24, HBA 5, HBD 1, PSA 74.35, QED 0.54
Compound (SMILES): O=S(=O)(NCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1
InChIKey: CMKNQJOAZVUIFF-NHCUHLMSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 10100 nM (pChEMBL 5)
Descriptors: MW 415.53, ALogP 2.73, HBA 4, HBD 1, PSA 52.65, QED 0.74
Compound (SMILES): C[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: DWAIMSFNOPCDEE-NHYWBVRUSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 453.9, ALogP 0.92, HBA 5, HBD 4, PSA 155.66, QED 0.47
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc2nonc2c1
InChIKey: TXUCEYPUSCJMMT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 1950 nM (pChEMBL 5.710000038146973)
Descriptors: MW 268.36, ALogP 4.31, HBA 3, HBD 0, PSA 38.92, QED 0.81
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCC(=O)O)ccc1Cl
InChIKey: LBJJOMPPSOOUCI-NSHDSACASA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 429.84, ALogP -0.75, HBA 6, HBD 5, PSA 184.34, QED 0.37
Compound (SMILES): COc1ccc(-c2nc(SCCCCCSc3nc4c[nH]cnc-4n3)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: LFCFCIJOZVAJCP-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 532.7, ALogP 6.43, HBA 8, HBD 2, PSA 101.6, QED 0.14
Compound (SMILES): COc1ccc(-c2nc(SCCCCCSc3[nH]cnc4ncnc3-4)[nH]c2-c2ccc(OC)cc2)cc1
InChIKey: FMIQAKNYKLYCLT-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q61263
Assay: Inhibition of Acyl coenzyme A:cholesterol acyltransferase in J774 Macrophage cell culture
Measurement: IC50 = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 532.7, ALogP 6.43, HBA 8, HBD 2, PSA 101.6, QED 0.11
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCC(=O)NCC(=O)O)ccc1Cl
InChIKey: XBUJFXNXJUKJHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 349.75, ALogP -1.08, HBA 5, HBD 4, PSA 155.66, QED 0.51
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NC(Cc2ccc(O)c(O)c2)C(=O)O)ccc1Cl
InChIKey: MABKMBPQXYIXPP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 414.82, ALogP 0.82, HBA 6, HBD 5, PSA 167.02, QED 0.44
Compound (SMILES): CCCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(-c2nnnn2C)c1
InChIKey: BAAFLUWVDPBRCL-MVNQZMKCSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 519.69, ALogP 4.26, HBA 7, HBD 3, PSA 108.2, QED 0.31
Compound (SMILES): COc1cccc(NC(=O)N2CCNC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: MYEGDSXUBNEVSB-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro C-C chemokine receptor type 3 receptor activity of compound to inhibit eotaxin induced [Ca2+] mobilization in human eosinophil chemotaxis assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 440.56, ALogP 3.59, HBA 4, HBD 2, PSA 56.84, QED 0.72
Compound (SMILES): O=S(=O)(NCCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)c1ccc(F)cc1
InChIKey: RDGKSJPQKMCGPY-FGZHOGPDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 429.56, ALogP 3.12, HBA 4, HBD 1, PSA 52.65, QED 0.69
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCCN2CCC(Cc3ccccc3)CC2)c1
InChIKey: HPLOYQYERAKCCS-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 390.53, ALogP 4.41, HBA 3, HBD 2, PSA 68.16, QED 0.66
Compound (SMILES): C=C1C[C@H](CO)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HHTOHVPKRLNAMM-GXTWGEPZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 369.3, ALogP 4.31, HBA 3, HBD 2, PSA 49.69, QED 0.78
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1Cl
InChIKey: CNASCDCRNFSTMP-ROUUACIJSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 519.97, ALogP 0.86, HBA 6, HBD 5, PSA 184.34, QED 0.26
Compound (SMILES): COc1cccc(NC(=O)N2CCOC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: CBNWNPGNUKPULD-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro C-C chemokine receptor type 3 receptor activity of compound to inhibit eotaxin induced [Ca2+] mobilization in human eosinophil chemotaxis assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 441.55, ALogP 4.02, HBA 4, HBD 1, PSA 54.04, QED 0.74
Compound (SMILES): Nc1ccc2c(c1)-c1ccccc1C(=O)C2=O
InChIKey: UYLSKNZAXKMXKJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): Cc1ccnc(N2C(=O)CSC2c2c(F)cccc2F)c1
InChIKey: NRNTZKJLIWRPHG-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: HIV-1 reverse transcriptase (RT) activity using Poly (rC)/oligo (dG) as template/primer and [3H]dGTP
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 306.34, ALogP 3.45, HBA 3, HBD 0, PSA 33.2, QED 0.85
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
InChIKey: RUBRWONSGNOQIS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 271.36, ALogP 4.69, HBA 2, HBD 0, PSA 43.14, QED 0.59
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1
InChIKey: ARDKBOYBRBHJCL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 285.39, ALogP 4.99, HBA 2, HBD 0, PSA 43.14, QED 0.58
Compound (SMILES): COc1cccc(NC(=O)N2CCCC(N3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: KAGQMZHDWWRBEU-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 425.55, ALogP 4.79, HBA 3, HBD 1, PSA 44.81, QED 0.75
Compound (SMILES): CCCCc1nc2cc(OC)ccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HBSLDOJMYCLNOV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Bos taurus
UniProt: P25104
Assay: Displacement of [125I]angiotensin 2 from type-1 angiotensin 2 receptor in Bos taurus (bovine) adrenal cortical membrane
Measurement: IC50 = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 438.54, ALogP 5.28, HBA 6, HBD 1, PSA 81.51, QED 0.36
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccccc2)C(=O)O)ccc1Cl
InChIKey: LQMFCWRONUNRTP-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 382.82, ALogP 1.41, HBA 4, HBD 3, PSA 126.56, QED 0.7
Compound (SMILES): COc1cccc(NC(=O)N2CCC(CN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: ZGWSSZLLOHMLII-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 425.55, ALogP 4.64, HBA 3, HBD 1, PSA 44.81, QED 0.73
Compound (SMILES): COc1cccc(NC(=O)N2CCCCC2CN2CCC(Cc3ccc(F)cc3)CC2)c1
InChIKey: BSZULKCGCBLLIO-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 439.58, ALogP 5.18, HBA 3, HBD 1, PSA 44.81, QED 0.67
Compound (SMILES): CCCN(CCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: YWQPGEKXVRZIHU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 414.55, ALogP 3.42, HBA 5, HBD 0, PSA 59.08, QED 0.64
Compound (SMILES): CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: SHGHGOQBPVDIOY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 428.57, ALogP 3.81, HBA 5, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): CCCC[C@H](O)[C@H]1C[C@@H](Cc2ccc(F)cc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: LBZQIGRJYPPJEU-QPVYNBJUSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 497.66, ALogP 5.41, HBA 4, HBD 3, PSA 81.67, QED 0.27
Compound (SMILES): O=C(NCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)Nc1cccc(I)c1
InChIKey: CEMHMXWUBPDAQL-NHCUHLMSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 502.4, ALogP 4.04, HBA 3, HBD 2, PSA 47.61, QED 0.48
Compound (SMILES): O=C(NCCCN1CC[C@@H]2[C@H](C1)c1cccc3c1N2CC3)Nc1ccc(C(F)(F)F)cc1
InChIKey: RXLWYJYMHAUYSI-NHCUHLMSSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 444.5, ALogP 4.45, HBA 3, HBD 2, PSA 47.61, QED 0.67
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCCc1ccc(OC)cc1
InChIKey: INXPEFDXUAPBRR-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 417.55, ALogP 3.95, HBA 5, HBD 0, PSA 72.91, QED 0.33
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)O)ccc1Cl
InChIKey: UMFDXGBKSZDUEU-ZDUSSCGKSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 398.82, ALogP 1.12, HBA 5, HBD 4, PSA 146.79, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)ccc1Cl
InChIKey: DVXWNGBEJVSEIC-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 372.79, ALogP 0.14, HBA 5, HBD 4, PSA 155.24, QED 0.56
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O
InChIKey: HBEGIVRBESAQLK-VOTSOKGWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 377.32, ALogP 6.12, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): COc1cccc(NC(=O)N2CCCC(CCN3CCC(Cc4ccc(F)cc4)CC3)C2)c1
InChIKey: OXFKSXBVOROLRR-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 453.6, ALogP 5.42, HBA 3, HBD 1, PSA 44.81, QED 0.61
Compound (SMILES): CCCN(CCCCN1CC2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: PHCRDKPMQMCLER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 400.56, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1Cl)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: GXLIURHEJWHWAA-NJZAAPMLSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat kidney neutral endopeptidase (NEP) by fluorometric assay using Dansyl-Gly-Phe-Arg as substrate
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 398.91, ALogP 2.01, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): N#Cc1cccc(NC(=O)NCCCN2CC[C@@H]3[C@H](C2)c2cccc4c2N3CC4)c1
InChIKey: LKTPZBZRWBHLAW-FGZHOGPDSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: In vitro inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 401.51, ALogP 3.3, HBA 4, HBD 2, PSA 71.4, QED 0.75
Compound (SMILES): CCOC(=O)C1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIKey: CAXFSIWSCHLEMR-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 283.37, ALogP 1.94, HBA 4, HBD 0, PSA 63.68, QED 0.57
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1cc(OC)c(OC)c(OC)c1
InChIKey: OHKQPFRKBBIWTC-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 463.57, ALogP 3.57, HBA 7, HBD 0, PSA 91.37, QED 0.28
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCc1ccc(OC)cc1
InChIKey: XEGSHDSXEIFRLI-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 521.7, ALogP 5.95, HBA 5, HBD 0, PSA 72.91, QED 0.24
Compound (SMILES): C=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1
InChIKey: LTVRZWVCODPBKO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 351.28, ALogP 5.25, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): COc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
InChIKey: PMLKFXMDGNDNEI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Effective concentration against human Progesterone receptor B isoform expressed in CV-1 cells
Measurement: EC50 = 2117 nM (pChEMBL 5.670000076293945)
Descriptors: MW 407.35, ALogP 5.7, HBA 3, HBD 0, PSA 35.53, QED 0.37
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)NCC(=O)O)cc1
InChIKey: CWCWATFNQGYAKJ-LBPRGKRZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 395.4, ALogP -1.4, HBA 6, HBD 5, PSA 184.34, QED 0.36
Compound (SMILES): CCCn1cc(Cc2ccc(C(=O)NS(=O)(=O)c3ccccc3)cc2OC)c2cc(NC(=O)NC3CCCC3)ccc21
InChIKey: CVSHLJPCGRTPSS-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 588.73, ALogP 5.83, HBA 6, HBD 3, PSA 118.53, QED 0.22
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12
InChIKey: YKMWIMZJXXSOMR-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 560.68, ALogP 4.96, HBA 6, HBD 3, PSA 118.53, QED 0.28
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)CC3CCCC3)cc12
InChIKey: CVTDNWBPWCXPFN-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Displacement of [3H]LTD4 on guinea pig lung parenchymal membranes
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 559.69, ALogP 5.42, HBA 6, HBD 2, PSA 106.5, QED 0.29
Compound (SMILES): COC(=O)c1ccc2c(c1)C=CC(=O)C2=O
InChIKey: QSBDIDAMBQHPRM-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 216.19, ALogP 1.25, HBA 4, HBD 0, PSA 60.44, QED 0.52
Compound (SMILES): COC(=O)c1cccc2c1C=CC(=O)C2=O
InChIKey: AVCUTXRRLVIDMP-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: In vitro inhibitory activity against the cytosolic portion of CD45 protein-tyrosine phosphatase using pNPP as the substrate
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 216.19, ALogP 1.25, HBA 4, HBD 0, PSA 60.44, QED 0.52
Compound (SMILES): O=C(C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1)c1ccccc1
InChIKey: LVDNAPPQMJTVKF-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 511.66, ALogP 6.21, HBA 4, HBD 0, PSA 63.68, QED 0.16
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCC(c1ccccc1)c1ccccc1
InChIKey: RGSBYQBRJIRCMA-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP1A (SINGLE PROTEIN), Homo sapiens
UniProt: P62942
Assay: Compound was tested for its ability to inhibit FK506 binding protein 12 rotamase activity
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 449.59, ALogP 5.14, HBA 4, HBD 0, PSA 63.68, QED 0.39
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 348 nM (pChEMBL 6.460000038146973)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78