lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H](NC(=O)c1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: XVXCKHQWKUVAPE-LURJTMIESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
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: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Non-competitive antagonist activity at alpha7 nAChR (unknown origin)
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
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: Agonist 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): COC(=O)C1C(c2ccc(-c3ccccc3C(C)=O)cc2)CC2CCC1N2C
InChIKey: IKFLALJPMIMFEC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 1016 nM (pChEMBL 5.989999771118164)
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: Binding affinity towards HDAC1 (Histone deacetylase 1) in mouse A20 cells, expressed as binding constant (pKi)
Measurement: Ki = 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 313.36, ALogP 1.84, HBA 5, HBD 2, PSA 74.57, QED 0.38
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: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
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 = 13000 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 258.25, ALogP -0.85, HBA 4, HBD 3, PSA 126.56, QED 0.65
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccccc3OC)cc2)CC2CCC1N2C
InChIKey: CCWOTPZOCKHRAQ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 365.47, ALogP 4.1, HBA 4, HBD 0, PSA 38.77, QED 0.76
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 C-C chemokine receptor type 3 activity of compound by using eotaxin induced human eosinophil chemotaxis assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against human Androgen receptor
Measurement: IC50 = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
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 [125I]L-692884 from purified Fibrinogen Receptor activated by coating onto yttrium silicate
Measurement: ED50 = 0.12 nM (pChEMBL 9.920000076293945)
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 human umbilical vein endothelial cell adhesion to fibrinogen
Measurement: IC50 > 5 nM (pChEMBL 8.300999641418457)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity against opioid receptor kappa 1 using [3H]- U-69,593 radioligand
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
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: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 156 nM (pChEMBL 6.809999942779541)
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: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
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: Tested for binding activity against [3H]LTB4 to whole human neutrophil with halh maximal inhibition
Measurement: IC50 = 5.6 nM (pChEMBL 8.25)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
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: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against human Androgen receptor
Measurement: IC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)s1
InChIKey: UOOFMVGXOCHAIN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 397.85, ALogP -0.26, HBA 8, HBD 3, PSA 175.2, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIKey: QJNBMRSJXIZVSU-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 405.86, ALogP 0.33, HBA 5, HBD 4, PSA 155.66, QED 0.49
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CC(=O)c1ccccn1)CC(C)C
InChIKey: QKGIVFXXAJEIST-VGSWGCGISA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.48, ALogP 0.98, HBA 4, HBD 5, PSA 129.11, QED 0.25
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: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 441 nM (pChEMBL 6.360000133514404)
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: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 3567 nM (pChEMBL 5.449999809265137)
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: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 405 nM (pChEMBL 6.389999866485596)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIKey: MASVSKIWULLJAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
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 inhibition if C-C chemokine receptor type 3 (CCR3) using 150p M [125I]-labeled human eotaxin
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 540.68, ALogP 5.24, HBA 5, HBD 1, PSA 74.35, QED 0.54
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 429.84, ALogP -0.75, HBA 6, HBD 5, PSA 184.34, QED 0.37
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)NCC(=O)NCC(=O)O)ccc1Cl
InChIKey: XBUJFXNXJUKJHA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 85 nM (pChEMBL 7.070000171661377)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 414.82, ALogP 0.82, HBA 6, HBD 5, PSA 167.02, QED 0.44
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 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 440.56, ALogP 3.59, HBA 4, HBD 2, PSA 56.84, QED 0.72
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: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 3247 nM (pChEMBL 5.489999771118164)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
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 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 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: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
InChIKey: RUBRWONSGNOQIS-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against human Androgen receptor
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
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: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 285.39, ALogP 4.99, HBA 2, HBD 0, PSA 43.14, QED 0.58
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 = 910 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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 382.82, ALogP 1.41, HBA 4, HBD 3, PSA 126.56, QED 0.7
Compound (SMILES): CCCN(CCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: YWQPGEKXVRZIHU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
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 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 428.57, ALogP 3.81, HBA 5, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCCc1ccc(OC)cc1
InChIKey: INXPEFDXUAPBRR-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
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: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 377.32, ALogP 6.12, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CCCN(CCCCN1CC2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: PHCRDKPMQMCLER-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
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: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 398.91, ALogP 2.01, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): CCOC(=O)C1CCCCN1C(=O)C(=O)C(C)(C)CC
InChIKey: CAXFSIWSCHLEMR-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 = 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: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
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): 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: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
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: Concentration required to give half-maximal inhibition against human Progesterone receptor B isoform in co-transfected CV-1 cell lines.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 395.4, ALogP -1.4, HBA 6, HBD 5, PSA 184.34, QED 0.36
Compound (SMILES): O=C(C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1)c1ccccc1
InChIKey: LVDNAPPQMJTVKF-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 = 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: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
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: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 expressed in Escherichia coli JM109
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): Cc1ccccc1C[C@H](CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: KGZZFGDXPHEADQ-NUEKZKHPSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 378.49, ALogP 1.66, HBA 4, HBD 3, PSA 86.71, QED 0.63
Compound (SMILES): CC(C)CC(CS)C(=O)N[C@@H](C)C(=O)N1CCC[C@@H]1C(=O)O
InChIKey: BYHAGGRGZOALGO-ASKATJPDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 330.45, ALogP 1.16, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](S)Cc1ccccc1)C(=O)O
InChIKey: RHBVTRYNCRFEPX-STQMWFEESA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 295.4, ALogP 2.14, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2)ccc1Cc1cn(C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: ZZGWEFLUSUHZRZ-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of recombinant human sEH using PHOME as substrate preincubated for 30 mins followed by substrate addition and measured after 30 mins by spectrofluorimetry
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 561.66, ALogP 5.39, HBA 7, HBD 2, PSA 115.73, QED 0.3
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)O
InChIKey: PISCFNDSARITBO-KGLIPLIRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 309.43, ALogP 2.39, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCCC[C@H](O)[C@H]1C[C@@H](Cc2ccccc2)CCN1CCCNC(=O)Nc1cccc(C(C)=O)c1
InChIKey: UIBIFUUBDLVHTJ-RTVRTQBESA-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 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 479.67, ALogP 5.28, HBA 4, HBD 3, PSA 81.67, QED 0.29
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCCC(=O)N[C@@H](Cc2c[nH]cn2)C(=O)O)cc1
InChIKey: NQLHYEYQMGRRTI-ZDUSSCGKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 409.42, ALogP -1.01, HBA 6, HBD 5, PSA 184.34, QED 0.35
Compound (SMILES): CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: AHVSCLQWBPQCNA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 444.57, ALogP 3.74, HBA 6, HBD 0, PSA 68.31, QED 0.43
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1c2ccccc2C[C@H]1C(=O)O
InChIKey: QMOWZMCEUUDPTM-YJLNNSPDSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of neutral endopeptidase (unknown origin)
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 412.51, ALogP 2.32, HBA 4, HBD 3, PSA 86.71, QED 0.61
Compound (SMILES): C=C1CCCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-CYBMUJFWSA-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 = 597 nM (pChEMBL 6.21999979019165)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): C=C1CCCC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-ZDUSSCGKSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Inhibitory activity against human Androgen receptor
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): c1ccc2c(NCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: QRIQNQYNWBQHLY-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of fetal bovine serum AChE using acetylthiocholine iodide as substrate
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 509.76, ALogP 8.7, HBA 4, HBD 1, PSA 37.81, QED 0.17
Compound (SMILES): CCCCc1nc2cccc(OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ACZMKFZUWWULIT-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 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 438.54, ALogP 5.28, HBA 6, HBD 1, PSA 81.51, QED 0.36
Compound (SMILES): CCCCc1nc2c(C(=O)OC)cccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ARXMRJQDGNRGDO-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 = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 466.55, ALogP 5.06, HBA 7, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCCCC3)nc21
InChIKey: WGYABTABLJZAOC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Inhibitory activity on NECA-induced cyclic-AMP accumulation in CHO-K1 cells expressing human Adenosine A2B receptor
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 379.44, ALogP 3.19, HBA 6, HBD 2, PSA 89.85, QED 0.5
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
InChIKey: WCFNJGZVGSNPGG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 497.05 nM (pChEMBL 6.300000190734863)
Descriptors: MW 398.47, ALogP 2.55, HBA 9, HBD 2, PSA 121.64, QED 0.62
Compound (SMILES): COC(=O)C1C(c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)CC2CCC1N2C
InChIKey: LMRSIESFCISDEV-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 9.54 nM (pChEMBL 8.020000457763672)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): COC(=O)C1C(c2ccc(-c3ccc([N+](=O)[O-])cc3)cc2)CC2CCC1N2C
InChIKey: KLDDEIDULFIHBU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]GBR-12935 from rat forebrain Dopamine transporter
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 380.44, ALogP 4, HBA 5, HBD 0, PSA 72.68, QED 0.46
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-SRHFXGPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 322 nM (pChEMBL 6.489999771118164)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): CCCCc1nc2ccc(OC)cc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RNFPQAYHCNOZCL-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 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 438.54, ALogP 5.28, HBA 6, HBD 1, PSA 81.51, QED 0.36
Compound (SMILES): c1ccc2c(NCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: IADLMALHTDAHCP-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine (Eq) Butyrylcholinesterase
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.74, ALogP 8.31, HBA 4, HBD 1, PSA 37.81, QED 0.19
Compound (SMILES): Clc1cc(Cl)c2c(NCCCCCCCSc3c4c(nc5ccccc35)CCCC4)c3c(nc2c1)CCCC3
InChIKey: TVJGNZTYBOUSAY-UHFFFAOYSA-N
Target: Butyrylcholinesterase (SINGLE PROTEIN), Equus caballus
UniProt: Q9N1N9
Assay: Inhibition of equine (Eq) Butyrylcholinesterase
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 578.65, ALogP 10, HBA 4, HBD 1, PSA 37.81, QED 0.15
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
InChIKey: GOPXHESWWYMFCB-UHFFFAOYSA-N
Target: FK506 binding protein 12 (SINGLE PROTEIN), Gallus gallus
UniProt: Q8QGU2
Assay: Inhibition of binding to FKBP12 receptor
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 505.7, ALogP 6.33, HBA 4, HBD 0, PSA 63.68, QED 0.24
Compound (SMILES): CCC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OCCCc1ccccc1
InChIKey: LZMJPLNFPWMYJE-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 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 373.49, ALogP 3.55, HBA 4, HBD 0, PSA 63.68, QED 0.4
Compound (SMILES): NC(=O)CC[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: JZHJELVVVUSHHT-QMMMGPOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 363.78, ALogP -0.56, HBA 5, HBD 4, PSA 169.65, QED 0.51
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: SWJKQYBPSVCQOG-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 = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 393.32, ALogP 5.47, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VWEZMRRXAFMZHL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 458.58, ALogP 3.34, HBA 6, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): CCCCc1nc2cccc(CN(C)C)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: HSRGNXIIKVAUGC-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 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 465.61, ALogP 5.34, HBA 6, HBD 1, PSA 75.52, QED 0.32
Compound (SMILES): CCCCc1nc2cccc(CO)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: RHWLMJVCTQINJS-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 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 438.54, ALogP 4.77, HBA 6, HBD 2, PSA 92.51, QED 0.36
Compound (SMILES): Cc1ccccc1/C=C/CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: FJFLDQXXCJUUBR-XECBNOGISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of binding of [3H]DADLE to Opioid receptor delta 1 in guinea pig membranes
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.49, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): O=C(O)CCNC(=O)[C@@H](CS)Cc1ccccc1
InChIKey: ZCTDTVUDURCGFX-LLVKDONJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 267.35, ALogP 1.37, HBA 3, HBD 3, PSA 66.4, QED 0.65
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CS)C(=O)O)ccc1Cl
InChIKey: QMXFELFPZCPBDI-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 338.79, ALogP 0.1, HBA 5, HBD 4, PSA 126.56, QED 0.57
Compound (SMILES): CCCCc1nc2cccc(C(=O)OCC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: DQNOTSAWJZKWSG-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 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 480.57, ALogP 5.45, HBA 7, HBD 1, PSA 98.58, QED 0.28
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)O)cc1
InChIKey: QQBJZBQHKVLMGW-QMMMGPOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 316.29, ALogP -1.01, HBA 5, HBD 4, PSA 163.86, QED 0.52
Compound (SMILES): CCCN(CCCCNC(=O)c1ccccc1OC)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: OXMLZNXTECBAEA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 426.56, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): CC(C)(C)C(=O)C(=O)N1CCCCC1C(=O)OC(CCCc1ccccc1)CCCc1ccccc1
InChIKey: IWWVCDYBRWQDMG-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 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 491.67, ALogP 5.94, HBA 4, HBD 0, PSA 63.68, QED 0.29
Compound (SMILES): COc1ccc(CCCCOC(=O)C2CCCCN2C(=O)C(=O)C(C)(C)C)cc1
InChIKey: URPBTVKRTSDIFK-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 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 403.52, ALogP 3.56, HBA 5, HBD 0, PSA 72.91, QED 0.38
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CC(=O)O)C(=O)O)ccc1Cl
InChIKey: SAJNEXHTLLJWKT-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 350.74, ALogP -0.35, HBA 5, HBD 4, PSA 163.86, QED 0.54
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
InChIKey: AKSMLLXRBFIIDE-CFVMTHIKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 364.47, ALogP 1.36, HBA 4, HBD 3, PSA 86.71, QED 0.64
Compound (SMILES): CN(C)c1ccc(-c2nc(SCCCCCSc3nc(-c4ccc(N(C)C)cc4)c(-c4ccc(N(C)C)cc4)[nH]3)[nH]c2-c2ccc(N(C)C)cc2)cc1
InChIKey: LOSSNRJIXWCAJB-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 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 745.08, ALogP 10.12, HBA 8, HBD 2, PSA 70.32, QED 0.08
Compound (SMILES): c1ccc(-c2nc(SCCCCCSc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)[nH]c2-c2ccccc2)cc1
InChIKey: PEYVJLHNERHKOY-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 = 6920 nM (pChEMBL 5.159999847412109)
Descriptors: MW 572.8, ALogP 9.86, HBA 4, HBD 2, PSA 57.36, QED 0.11
Compound (SMILES): C[C@@H](O)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: KNBDHQGRMFBRAV-ANLVUFKYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 336.75, ALogP -0.45, HBA 5, HBD 4, PSA 146.79, QED 0.57
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@@H](CO)C(=O)O)ccc1Cl
InChIKey: QRCSWNKKSMTNME-ZETCQYMHSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 322.73, ALogP -0.84, HBA 5, HBD 4, PSA 146.79, QED 0.56
Compound (SMILES): CSCC[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: YSIMSJTXHCYDRM-VIFPVBQESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 366.85, ALogP 0.92, HBA 5, HBD 3, PSA 126.56, QED 0.66
Compound (SMILES): NS(=O)(=O)c1cc(C(=O)N[C@H](C(=O)O)C(O)c2ccccc2)ccc1Cl
InChIKey: SXKLDLUTTVQFGK-LSLKUGRBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 398.82, ALogP 0.9, HBA 5, HBD 4, PSA 146.79, QED 0.57
Compound (SMILES): C[C@H](NC(=O)[C@@H](CS)Cc1ccccc1)C(=O)N1C[C@@H](Sc2ccccc2)C[C@H]1C(=O)O
InChIKey: ZSHMPLDVQGPUEE-OFCAXSSNSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: In vitro inhibition of rabbit lung Angiotensin I converting enzyme (ACE) using Hippuryl-His-Leu as substrate
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 472.63, ALogP 3.13, HBA 5, HBD 3, PSA 86.71, QED 0.49
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)N[C@@H](CO)C(=O)O)cc1
InChIKey: VIELMLHCIMBZBG-QMMMGPOBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 288.28, ALogP -1.49, HBA 5, HBD 4, PSA 146.79, QED 0.52
Compound (SMILES): CCCCc1nc2cc(Cl)cc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: JQFOWEPKMNLUHH-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 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 500.99, ALogP 5.71, HBA 7, HBD 1, PSA 98.58, QED 0.27
Compound (SMILES): CCCCc1nc2cc(C)cc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: CCTCSCYEMGZZSH-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 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 480.57, ALogP 5.37, HBA 7, HBD 1, PSA 98.58, QED 0.3
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)c1ccc(Cl)c(S(N)(=O)=O)c1)C(=O)O
InChIKey: VJXDWJXRLFSNLD-CPCISQLKSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Binding affinity against human carbonic anhydrase II (hCA -II)
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 348.81, ALogP 1.22, HBA 4, HBD 3, PSA 126.56, QED 0.71
Compound (SMILES): CCCCOC(=O)c1cccc2nc(CCCC)n(Cc3ccc(-c4ccccc4-c4nn[nH]n4)cc3)c12
InChIKey: WCNAWENKGGEKNT-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 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 508.63, ALogP 6.23, HBA 7, HBD 1, PSA 98.58, QED 0.17
Compound (SMILES): CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: ZZAUQTZQTOCGDC-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 = 320 nM (pChEMBL 6.5)
Descriptors: MW 466.55, ALogP 5.06, HBA 7, HBD 1, PSA 98.58, QED 0.32
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C)c2ccc(NC(=O)NC3CCCC3)cc12
InChIKey: NCHRUPPPIFNPOD-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Partial agonist activity at human PPARgamma LBD expressed HEK293T cells after 12 to 14 hrs by dual-glo luciferase reporter gene assay
Measurement: EC50 = 2490 nM (pChEMBL 5.599999904632568)
Descriptors: MW 574.7, ALogP 5.27, HBA 6, HBD 3, PSA 118.53, QED 0.27