lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(F)cc4)n[nH]3)SC2C)cc1
InChIKey: TZGVQABFOBPYPG-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 4200 nM (pChEMBL 5.380000114440918)
Descriptors: MW 420.47, ALogP 4.23, HBA 7, HBD 1, PSA 80.98, QED 0.53
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccc(Cl)cc4)n[nH]3)SC2C)cc1
InChIKey: GQZXBKZMCYRMGK-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 436.93, ALogP 4.74, HBA 7, HBD 1, PSA 80.98, QED 0.5
Compound (SMILES): CC(C)C1Sc2nnc(-c3[nH]nc4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIKey: TYTNAFBMEWHFMM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 433.37, ALogP 4.85, HBA 6, HBD 1, PSA 71.75, QED 0.64
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2C(C)C)cc1
InChIKey: BJURHHLGABZERL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 394.5, ALogP 3.55, HBA 7, HBD 1, PSA 80.98, QED 0.73
Compound (SMILES): CC(C)CC1Sc2nnc(-c3[nH]nc4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIKey: TWKJMYNCQSTQIM-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 447.4, ALogP 5.24, HBA 6, HBD 1, PSA 71.75, QED 0.59
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2CC(C)C)cc1
InChIKey: DQADBSJRDGCWQF-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 444.56, ALogP 5.12, HBA 7, HBD 1, PSA 80.98, QED 0.45
Compound (SMILES): Clc1ccc(C2=Nn3c(nnc3-c3[nH]nc4c3CCC4)SC2Cc2ccccc2)cc1Cl
InChIKey: XCBQOVRKAWIVSX-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 481.41, ALogP 5.43, HBA 6, HBD 1, PSA 71.75, QED 0.42
Compound (SMILES): COc1ccc(C2=Nn3c(nnc3-c3cc(-c4ccccc4)n[nH]3)SC2CCN)cc1
InChIKey: QVOHKXJSSDTGGL-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 431.53, ALogP 3.42, HBA 8, HBD 2, PSA 107, QED 0.48
Compound (SMILES): COCCC1Sc2nnc(-c3cc(-c4ccccc4)n[nH]3)n2N=C1c1ccc(OC)cc1
InChIKey: PVUJVPZHECDFFI-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 446.54, ALogP 4.11, HBA 8, HBD 1, PSA 90.21, QED 0.46
Compound (SMILES): CC1(C)Sc2nnc(-c3[nH]nc4c3CCC4)n2N=C1c1ccc(Cl)c(Cl)c1
InChIKey: OAVBVPBWKZMCDP-UHFFFAOYSA-N
Target: Signal transducer and activator of transcription 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P40763
Assay: Inhibition of IL6-induced STAT3 in human CAL33 cells
Measurement: IC50 = 18600 nM (pChEMBL 4.730000019073486)
Descriptors: MW 419.34, ALogP 4.6, HBA 6, HBD 1, PSA 71.75, QED 0.66
Compound (SMILES): CC(C)C[C@H](CP(=O)(O)[C@@H](N)CCc1ccccc1)C(N)=O
InChIKey: BEWRVZZHISITDQ-HUUCEWRRSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of recombinant human ERAP1 using L-AMC as substrate measured for 15 to 30 mins by fluorescence analysis
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 326.38, ALogP 2.32, HBA 3, HBD 3, PSA 106.41, QED 0.61
Compound (SMILES): NCc1ccc(CC(CP(=O)(O)C(N)CCc2ccncc2)C(=O)O)cc1
InChIKey: GJIDXMBXAKRGEE-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6P179
Assay: Inhibition of human ERAP2 preincubated for 30 to 60 mins followed by addition of Arg-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 65200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 391.41, ALogP 1.97, HBA 5, HBD 4, PSA 139.53, QED 0.45
Compound (SMILES): NCc1cccc(CC(CP(=O)(O)C(N)CCc2cccnc2)C(=O)O)c1
InChIKey: ILPPMAMWVKWZLK-UHFFFAOYSA-N
Target: Endoplasmic reticulum aminopeptidase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NZ08
Assay: Inhibition of human ERAP1 preincubated for 30 to 60 mins followed by addition of Leu-AMC as substrate measured for 15 mins by spectrofluorimetric method
Measurement: Ki = 4940 nM (pChEMBL 5.309999942779541)
Descriptors: MW 391.41, ALogP 1.97, HBA 5, HBD 4, PSA 139.53, QED 0.45
Compound (SMILES): COC(=O)CC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: AEPANPSYHGALRL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 393.53, ALogP 4.11, HBA 4, HBD 0, PSA 38.77, QED 0.69
Compound (SMILES): CCCCN1CCC2(CC1)OC(CCO)Cc1ccccc12
InChIKey: YELRYDQSYNNBCG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 303.45, ALogP 3.1, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CCCCCCCCN1CCC2(CC1)OC(CCO)Cc1ccccc12
InChIKey: BWSASKZXNWFVEF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 359.55, ALogP 4.66, HBA 3, HBD 1, PSA 32.7, QED 0.65
Compound (SMILES): O[C@H](c1ccccn1)C1(c2ccc(OC(F)(F)F)cc2)CC(F)(F)C1
InChIKey: FQHZSWUTWIAWID-CQSZACIVSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Activation of human PXR
Measurement: EC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 359.29, ALogP 4.38, HBA 3, HBD 1, PSA 42.35, QED 0.82
Compound (SMILES): C[C@]1(O)C[C@](c2cc(C(F)(F)F)ccn2)([C@H](O)c2ccccn2)C1
InChIKey: MTJXDHFAWXGXIN-BZUAXINKSA-N
Target: Transient receptor potential cation channel subfamily V member 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NET8
Assay: Antagonist activity at human TRPV3 expressed in recombinant HEK293 cells assessed as inhibition of 2-APB induced currents by patch-clamp electrophysiological assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 338.33, ALogP 3.01, HBA 4, HBD 2, PSA 66.24, QED 0.9
Compound (SMILES): OCCC1Cc2ccccc2C2(CCN(CCCc3ccccc3)CC2)O1
InChIKey: TUFFDFRXRYJTGB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 365.52, ALogP 3.93, HBA 3, HBD 1, PSA 32.7, QED 0.84
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2[C@H](CN2CCCCC2)O1
InChIKey: XHKSMPLSMSYJHH-RDJZCZTQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 303.4, ALogP 2.72, HBA 4, HBD 0, PSA 38.77, QED 0.8
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2[C@H](CN2CCC(c3ccccc3)CC2)O1
InChIKey: HAQITYSWNHBQMT-GMAHTHKFSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 673 nM (pChEMBL 6.170000076293945)
Descriptors: MW 379.5, ALogP 4.11, HBA 4, HBD 0, PSA 38.77, QED 0.73
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCC2)O1
InChIKey: KNIODBCJGDWXDF-RDJZCZTQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 303.4, ALogP 2.72, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCCCC2)O1
InChIKey: PIACJYTWONPTEW-WMZOPIPTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 317.43, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.78
Compound (SMILES): COC(=O)C[C@@H]1Cc2ccccc2[C@H](CCN2CCC(c3ccccc3)CC2)O1
InChIKey: FMXAKFKRYBIZNH-UPVQGACJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 393.53, ALogP 4.5, HBA 4, HBD 0, PSA 38.77, QED 0.68
Compound (SMILES): OCC[C@@H]1Cc2ccccc2[C@H](CCN2CCC(c3ccccc3)CC2)O1
InChIKey: RHMYTMKRWYOXNZ-VWNXMTODSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H]-(+)-pentazocine from sigma 1 receptor in guinea pig brain membranes after 2 hrs by scintillation counting
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 365.52, ALogP 4.32, HBA 3, HBD 1, PSA 32.7, QED 0.83
Compound (SMILES): CC(=O)Oc1cc(C(=O)C2=C(O)[C@]3(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)[C@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)ccc1O
InChIKey: CXBPBINMYRGVFQ-QBTIWVAPSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 11780 nM (pChEMBL 4.929999828338623)
Descriptors: MW 712.97, ALogP 11, HBA 7, HBD 2, PSA 117.97, QED 0.05
Compound (SMILES): CC(=O)Oc1ccc(C(=O)C2=C(O)[C@]3(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)[C@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1OC(C)=O
InChIKey: VYXFQGQPWMYIPO-CECZWECNSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 755, ALogP 11.22, HBA 8, HBD 1, PSA 124.04, QED 0.04
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(OCC(=O)O)c(OCC(=O)O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: QEEWJMCNFGKUHS-WDZYYWNZSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 787, ALogP 10.3, HBA 8, HBD 3, PSA 164.5, QED 0.05
Compound (SMILES): COC(=O)COc1ccc(C(=O)C2=C(O)[C@]3(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)[C@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)cc1OCC(=O)O
InChIKey: AFGFFCMZXDDYQV-OODRFCTHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 3630 nM (pChEMBL 5.440000057220459)
Descriptors: MW 801.03, ALogP 10.39, HBA 9, HBD 2, PSA 153.5, QED 0.04
Compound (SMILES): COC(=O)COc1cc(C(=O)C2=C(O)[C@]3(CC=C(C)C)C[C@@H](C/C=C(\C)CCC=C(C)C)[C@](C)(CCC=C(C)C)[C@](CC=C(C)C)(C2=O)C3=O)ccc1OCC(=O)O
InChIKey: AZQLIFHPJDYJHE-OODRFCTHSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 801.03, ALogP 10.39, HBA 9, HBD 2, PSA 153.5, QED 0.04
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(C(=O)c3ccc(O)c(OC(=O)CCCC[C@@H]4SCC5NC(=O)NC54)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: RAOIHLXKXORTTJ-YKPMCDCBSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 4880 nM (pChEMBL 5.309999942779541)
Descriptors: MW 897.23, ALogP 11.71, HBA 9, HBD 4, PSA 159.1, QED 0.01
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@@]2(CC=C(C)C)C(=O)C3=C(OC4C=C(O)C(=O)C=C4C3=O)[C@](CC=C(C)C)(C2=O)[C@@]1(C)CCC=C(C)C
InChIKey: YAZCBZIKWDPVHR-GHVHCIADSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 6730 nM (pChEMBL 5.170000076293945)
Descriptors: MW 668.92, ALogP 9.85, HBA 6, HBD 1, PSA 97.74, QED 0.13
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C3=C2OC2C=C(O)C(=O)C=C2C3=O)[C@@]1(C)CCC=C(C)C
InChIKey: ZAMNQHRXCSLJET-GHVHCIADSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 11990 nM (pChEMBL 4.920000076293945)
Descriptors: MW 668.92, ALogP 9.85, HBA 6, HBD 1, PSA 97.74, QED 0.13
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(OC(=O)c3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: CHKHQKWCDFPWGM-SSVAQFLFSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 686.93, ALogP 10.72, HBA 7, HBD 3, PSA 121.13, QED 0.08
Compound (SMILES): CC(C)=CCC/C(C)=C/C[C@@H]1C[C@]2(CC=C(C)C)C(=O)[C@@](CC=C(C)C)(C(=O)C(Cc3ccc(O)c(O)c3)=C2O)[C@@]1(C)CCC=C(C)C
InChIKey: DTKZLRNMMJFGPD-NSKWMCEGSA-N
Target: Hepatocyte growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08581
Assay: Inhibition of c-MET (unknown origin) by caliper mobility shift assay
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 656.95, ALogP 11.14, HBA 5, HBD 3, PSA 94.83, QED 0.11
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3cc(F)ccc3c2=O)cc1
InChIKey: SZIZWPIYIUDOFP-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 379.44, ALogP 1.71, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3ccc(Cl)cc3c2=O)cc1
InChIKey: TVMWEYGODLSZLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 395.89, ALogP 2.23, HBA 6, HBD 2, PSA 95.05, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3c(Cl)cccc3c2=O)cc1
InChIKey: KVZTWQJIXGPMFV-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 395.89, ALogP 2.23, HBA 6, HBD 2, PSA 95.05, QED 0.52
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3cc(Br)ccc3c2=O)cc1
InChIKey: PXEPAVVOXLHKLC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 440.34, ALogP 2.34, HBA 6, HBD 2, PSA 95.05, QED 0.48
Compound (SMILES): NS(=O)(=O)c1ccc(CCn2c(S)nc3ccc(I)cc3c2=O)cc1
InChIKey: UITUCGCVTPTKRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.76 nM (pChEMBL 9.119999885559082)
Descriptors: MW 487.34, ALogP 2.18, HBA 6, HBD 2, PSA 95.05, QED 0.34
Compound (SMILES): Cc1ccc2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: DMVDQLBXICEXCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 5.53 nM (pChEMBL 8.260000228881836)
Descriptors: MW 375.48, ALogP 1.88, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: KJUDFFKBDXOGAH-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.61 nM (pChEMBL 9.210000038146973)
Descriptors: MW 375.48, ALogP 1.88, HBA 6, HBD 2, PSA 95.05, QED 0.54
Compound (SMILES): Cc1cc(C)c2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: HBHWKYQYGWPPBR-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.73 nM (pChEMBL 9.140000343322754)
Descriptors: MW 389.5, ALogP 2.19, HBA 6, HBD 2, PSA 95.05, QED 0.53
Compound (SMILES): COc1ccc2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: WSCGZHDPFIJIGQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 391.47, ALogP 1.58, HBA 7, HBD 2, PSA 104.28, QED 0.51
Compound (SMILES): COc1ccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc2c1
InChIKey: ALESKEGPRSQLON-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human CA12 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 0.47 nM (pChEMBL 9.329999923706055)
Descriptors: MW 391.47, ALogP 1.58, HBA 7, HBD 2, PSA 104.28, QED 0.51
Compound (SMILES): COc1cccc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc12
InChIKey: BRRQEOILTONIKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 31.9 nM (pChEMBL 7.5)
Descriptors: MW 391.47, ALogP 1.58, HBA 7, HBD 2, PSA 104.28, QED 0.51
Compound (SMILES): COc1cc2nc(S)n(CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2cc1OC
InChIKey: LDICHMWNCGARIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 421.5, ALogP 1.59, HBA 8, HBD 2, PSA 113.51, QED 0.46
Compound (SMILES): COc1cc2c(=O)n(CCc3ccc(S(N)(=O)=O)cc3)c(S)nc2c(OC)c1OC
InChIKey: VVDOXKUULQAKFJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human CA2 preincubated for 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 451.53, ALogP 1.6, HBA 9, HBD 2, PSA 122.74, QED 0.41
Compound (SMILES): Cc1ccc(C(C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1OC1C(C(=O)O)C21
InChIKey: ATIPCJDOSKJVMW-FNWJCADVSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 202.7 nM (pChEMBL 6.690000057220459)
Descriptors: MW 491.99, ALogP 4.4, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1O[C@H]1[C@H](C(=O)O)[C@@H]21
InChIKey: ATIPCJDOSKJVMW-NAXKQYLGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 77.2 nM (pChEMBL 7.110000133514404)
Descriptors: MW 491.99, ALogP 4.4, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc(Cl)c(F)c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: ATIPCJDOSKJVMW-QETHRIBGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 58.7 nM (pChEMBL 7.230000019073486)
Descriptors: MW 491.99, ALogP 4.4, HBA 5, HBD 3, PSA 88.02, QED 0.46
Compound (SMILES): Cc1ccc(C(C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1OC1C(C(=O)O)C21
InChIKey: YQVJDUNPTRCCKN-YKALRJJISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 117.3 nM (pChEMBL 6.929999828338623)
Descriptors: MW 479.62, ALogP 4.17, HBA 5, HBD 3, PSA 88.02, QED 0.47
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@H]1[C@H](C(=O)O)[C@@H]21
InChIKey: YQVJDUNPTRCCKN-UYMRTCKISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 45.7 nM (pChEMBL 7.340000152587891)
Descriptors: MW 479.62, ALogP 4.17, HBA 5, HBD 3, PSA 88.02, QED 0.47
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CC2Cc3ccccc3C2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: YQVJDUNPTRCCKN-RLYAHCFGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 479.62, ALogP 4.17, HBA 5, HBD 3, PSA 88.02, QED 0.47
Compound (SMILES): Cc1ccc(C(C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1OC1C(C(=O)O)C21
InChIKey: QRDZUSAQYVDCFV-QWNSMCCGSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 64.3 nM (pChEMBL 7.190000057220459)
Descriptors: MW 489.61, ALogP 4.76, HBA 5, HBD 3, PSA 88.02, QED 0.38
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1O[C@H]1[C@H](C(=O)O)[C@@H]21
InChIKey: QRDZUSAQYVDCFV-XJRKDHCFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 489.61, ALogP 4.76, HBA 5, HBD 3, PSA 88.02, QED 0.38
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3ccccc3c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: QRDZUSAQYVDCFV-WCGGXRAFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 7.45 nM (pChEMBL 8.130000114440918)
Descriptors: MW 489.61, ALogP 4.76, HBA 5, HBD 3, PSA 88.02, QED 0.38
Compound (SMILES): Cc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)cc1C
InChIKey: ZZQNKQNXZLAYBI-QZKWORHKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 17.7 nM (pChEMBL 7.75)
Descriptors: MW 467.61, ALogP 4.22, HBA 5, HBD 3, PSA 88.02, QED 0.48
Compound (SMILES): CSc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)cc1
InChIKey: BKJYABGDJXCRTG-XFRQHDKRSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 39.3 nM (pChEMBL 7.409999847412109)
Descriptors: MW 485.65, ALogP 4.33, HBA 6, HBD 3, PSA 88.02, QED 0.41
Compound (SMILES): CSc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)cc1F
InChIKey: KQHRSQLTCOTZSL-WUFDQLBWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 503.64, ALogP 4.46, HBA 6, HBD 3, PSA 88.02, QED 0.39
Compound (SMILES): COc1ccc(CC(C)(C)NC[C@@H](O)CO[C@H](C)c2ccc(C)c3c2[C@@H]2[C@H](O3)[C@H]2C(=O)O)c(Cl)c1
InChIKey: AJYPYZIFYPVAAG-WUFDQLBWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 19.6 nM (pChEMBL 7.710000038146973)
Descriptors: MW 504.02, ALogP 4.27, HBA 6, HBD 3, PSA 97.25, QED 0.42
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3sccc3c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: JSSHGTSNQIVNBZ-CHHKLKOWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 9.62 nM (pChEMBL 8.020000457763672)
Descriptors: MW 495.64, ALogP 4.82, HBA 6, HBD 3, PSA 88.02, QED 0.37
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3c(c2)CCS3(=O)=O)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: DEPPRTSRAWNRFY-CHHKLKOWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 529.66, ALogP 2.93, HBA 7, HBD 3, PSA 122.16, QED 0.43
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCCc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: FURUKNZZIDSYGS-QZKWORHKSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 28.4 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.61, ALogP 4.38, HBA 5, HBD 3, PSA 88.02, QED 0.43
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)CCSc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: DFZAHFFFYUNVCF-VKPAFFLJSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 50.8 nM (pChEMBL 7.289999961853027)
Descriptors: MW 485.65, ALogP 4.54, HBA 6, HBD 3, PSA 88.02, QED 0.38
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CN2CCCC2Cc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: MKYDOQNDQXTPHE-ARWWCMQWSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 489.1 nM (pChEMBL 6.309999942779541)
Descriptors: MW 451.56, ALogP 3.7, HBA 5, HBD 2, PSA 79.23, QED 0.61
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CN2CCCC2(C)Cc2ccccc2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: AAAIGLFCNVJIAZ-DOVGANMCSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 1332 nM (pChEMBL 5.880000114440918)
Descriptors: MW 465.59, ALogP 4.09, HBA 5, HBD 2, PSA 79.23, QED 0.58
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3c(c2)OCCO3)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: PYXMMRBAANKSRJ-SUEDTNBFSA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 21.8 nM (pChEMBL 7.659999847412109)
Descriptors: MW 497.59, ALogP 3.37, HBA 7, HBD 3, PSA 106.48, QED 0.46
Compound (SMILES): Cc1ccc([C@@H](C)OC[C@H](O)CNC(C)(C)Cc2ccc3ncccc3c2)c2c1O[C@@H]1[C@@H](C(=O)O)[C@H]21
InChIKey: AUFHCQRDMDDYPT-HAGOEZSISA-N
Target: Extracellular calcium-sensing receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41180
Assay: Antagonist activity at calcium sensing receptor (unknown origin) by cell based FLIPR assay
Measurement: IC50 = 457.1 nM (pChEMBL 6.340000152587891)
Descriptors: MW 490.6, ALogP 4.15, HBA 6, HBD 3, PSA 100.91, QED 0.39
Compound (SMILES): Cc1sc2ccccc2c1[C@@H]1C=CN=CN1
InChIKey: RQSGXVVELWHRNI-NSHDSACASA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6 in human liver microsomes assessed as reduction in dextromethorphan o-demethylation by LC-MS/MS analysis
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 228.32, ALogP 3.4, HBA 3, HBD 1, PSA 24.39, QED 0.79
Compound (SMILES): c1csc(C(=C2CCOCC2)c2ccc3ccccc3c2)c1
InChIKey: UVUHBWZHWRFZIV-UHFFFAOYSA-N
Target: Protein-S-isoprenylcysteine O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: O60725
Assay: Competitive inhibition of human isoprenylcysteine carboxyl methyltransferase expressed in yeast His10myc3N-Icmt membranes using increasing AFC substrate levels and fixed [14C]-SAM level by Lineweaver-Burk plot analysis
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 306.43, ALogP 5.51, HBA 2, HBD 0, PSA 9.23, QED 0.61
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccc(Cl)c1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: KTLULEOJPGHNKP-YFLLNQOJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 3471.28
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: VOFSPKPPYWKMIA-YFLLNQOJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 3452.83
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1cccs1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: NEQPELKJILUEKP-BKBDJMGFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 3442.86
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccsc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: UTLPLFVTWWPHBR-FNURACFWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 3442.86
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: JKBFCHWPWWHEOV-WUWMMSSFSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 3475.87
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: JKBFCHWPWWHEOV-IJCMMPKTSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 3475.87
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(-c2ccccc2)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: FKICYZAIRSJWHL-SZQQIFMRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 3512.93
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: QDCMKECMGFXMOY-IACZYNGRSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3402.82
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: FQOBHUHDQHJUEN-PNUQDUAJSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3436.84
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: UKHNUGKXVHFMOX-MSCOKBHWSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3452.83
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(Cc1cccs1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: NTNXVNYKNWVWBI-QTLJHEIOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3442.86
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: IEVRCMRMLQJZHO-HNOBMSFMSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3426.8
Compound (SMILES): CCCCC(NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@@H](N)Cc1cnc[nH]1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(N)=O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O
InChIKey: GQOWGVPTAZYDIP-UCDKYDEOSA-N
Target: Glucagon-like peptide 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P43220
Assay: Agonist activity at human GLP1R expressed in HEK293 cells after 5 hrs by luciferase reporter gene assay
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 3450.86
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(CNS(C)(=O)=O)c(F)c2)CC1
InChIKey: ARMZBBXOPXFIEN-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: Ki = 27.6 nM (pChEMBL 7.559999942779541)
Descriptors: MW 530.59, ALogP 3.94, HBA 5, HBD 2, PSA 91.4, QED 0.5
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)Nc2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: XTBUKIUHIBLCQS-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 503.52, ALogP 4.17, HBA 5, HBD 3, PSA 103.43, QED 0.51
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: VABNNCGYIYKYGL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: Ki = 18.7 nM (pChEMBL 7.730000019073486)
Descriptors: MW 517.55, ALogP 3.85, HBA 5, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)NC(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: XIZMSSXCERQZOL-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: Ki = 28.1 nM (pChEMBL 7.550000190734863)
Descriptors: MW 531.58, ALogP 4.41, HBA 5, HBD 3, PSA 103.43, QED 0.46
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)NCc2ccc(CNS(C)(=O)=O)c(F)c2)CC1
InChIKey: LQSJQVZFFSFZFB-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 531.58, ALogP 3.52, HBA 5, HBD 3, PSA 103.43, QED 0.45
Compound (SMILES): CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)N(C)c2ccc(NS(C)(=O)=O)c(F)c2)CC1
InChIKey: MSEUAQOGDNNXRK-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake incubated for 5 mins by liquid scintillation counting analysis
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 517.55, ALogP 4.19, HBA 5, HBD 2, PSA 94.64, QED 0.56
Compound (SMILES): Cc1cccc(N(C(=O)NCc2ccc(C(F)(F)F)nc2N2CCC(C)CC2)c2ccc(NS(C)(=O)=O)c(F)c2)c1
InChIKey: ZLIFMSDWHKHPMG-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced 45Ca2+ uptake preincubated for 30 mins prior to capsaicin challenge measured after 5 mins by liquid scintillation counting analysis
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 593.65, ALogP 6.2, HBA 5, HBD 2, PSA 94.64, QED 0.32
Compound (SMILES): Cc1cc(-c2ccc(C(N)=O)cc2)cn(C)c1=O
InChIKey: LCFYRSDVZKRXGW-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of human N-terminal GST-tagged BRD4-BD1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 3681 nM (pChEMBL 5.429999828338623)
Descriptors: MW 242.28, ALogP 1.46, HBA 3, HBD 1, PSA 65.09, QED 0.87
Compound (SMILES): Cc1cc(-c2ccc(CN(C)C)cc2)cn(C)c1=O
InChIKey: WHIFTJHVMMCZLX-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 1147 nM (pChEMBL 5.940000057220459)
Descriptors: MW 256.35, ALogP 2.42, HBA 3, HBD 0, PSA 25.24, QED 0.84
Compound (SMILES): COc1cc(-c2cc(C)c(=O)n(C)c2)ccc1CN(C)C
InChIKey: XNJCJFLRIDESMS-UHFFFAOYSA-N
Target: Bromodomain-containing protein 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H8M2
Assay: Inhibition of human N-terminal GST-tagged BRD9 isoform 1 expressed in Escherichia coli using tetra-acetylated histone H4 measured after 60 mins by AlphaScreen assay
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 286.38, ALogP 2.43, HBA 4, HBD 0, PSA 34.47, QED 0.87