lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)Nc1ccccc1
InChIKey: WINOYNIKWSTXQD-DQWFHHKOSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 6082 nM (pChEMBL 5.21999979019165)
Descriptors: MW 471.6, ALogP 5.66, HBA 3, HBD 3, PSA 83.22, QED 0.43
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)C[C@H](c3ccccc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: NAYWENBSENWRRT-KJYTXNCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 823 nM (pChEMBL 6.079999923706055)
Descriptors: MW 526.68, ALogP 5.55, HBA 3, HBD 3, PSA 90.54, QED 0.39
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 229 nM (pChEMBL 6.639999866485596)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.76
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(-c6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: PKDUVBIPSGHDLQ-OBSSAXLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): CC(CN(C)C)OC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: NGGIJEYOMPYIIW-NBVRZTHBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 463.56, ALogP -0.47, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): O=C(c1ccon1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: HFFQIIZPFYDOIP-ROUUACIJSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 397.43, ALogP 2.65, HBA 6, HBD 0, PSA 92.95, QED 0.72
Compound (SMILES): CN(C)CCOC(=O)c1ccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)cc1
InChIKey: PNISVVXQFRITLW-GHRIWEEISA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 449.54, ALogP -0.86, HBA 10, HBD 1, PSA 154.02, QED 0.54
Compound (SMILES): CCN(CC)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: JQBLEBHNQPKFKG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 274.37, ALogP 1.58, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): Cn1cnc2c(N)nc(Cl)nc21
InChIKey: XBMKMJLOOAHOKH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA as a radioligand
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 183.6, ALogP 0.6, HBA 5, HBD 1, PSA 69.62, QED 0.61
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KLYHOTNAJOEIKN-OPHJQFGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 165 nM (pChEMBL 6.78000020980835)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): COc1cc2ncc(C#N)c(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: OPYYYPKXOUKXEH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 autophosphorylation
Measurement: IC50 = 14700 nM (pChEMBL 4.829999923706055)
Descriptors: MW 470.93, ALogP 4.75, HBA 7, HBD 1, PSA 79.64, QED 0.48
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)OCCO)cc2)s1
InChIKey: VLRGJZDVGRNUEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 408.44, ALogP -0.86, HBA 10, HBD 3, PSA 178.64, QED 0.49
Compound (SMILES): CCN(CC)CCNC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: MLZAWUZXMPRAMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.58, ALogP 0.06, HBA 9, HBD 3, PSA 164.45, QED 0.45
Compound (SMILES): O=C(c1cc(COCc2ccccc2)on1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIKey: QVVDNCZGGYXLLJ-UIOOFZCWSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (PO) in human
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 517.58, ALogP 4.37, HBA 7, HBD 0, PSA 102.18, QED 0.39
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CCC2
InChIKey: GIWBACLLMIJHCB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 283.4, ALogP 4.38, HBA 3, HBD 0, PSA 29.96, QED 0.78
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccc(O)cc3[nH]c1c1[nH]c3cc(O)ccc3c21
InChIKey: COUUDSNRXUXNDW-UHFFFAOYSA-N
Target: Zinc finger protein GLI2 (SINGLE PROTEIN), Homo sapiens
UniProt: P10070
Assay: Inhibition of Gli2-mediated transcription expressed in human PANC1 cells
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 357.33, ALogP 3.25, HBA 4, HBD 5, PSA 118.21, QED 0.27
Compound (SMILES): CCC(CC)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: VUZRSWNQYOEPCY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 289.38, ALogP 2.45, HBA 5, HBD 2, PSA 62.72, QED 0.76
Compound (SMILES): CCN(C)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: MJGIIZLIKBMVQO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 260.34, ALogP 1.19, HBA 4, HBD 2, PSA 56.73, QED 0.84
Compound (SMILES): CN(C)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: IPEWCJVARRJXDP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 246.31, ALogP 0.8, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCc3ccccc3)cc2n1
InChIKey: LZTGBXJAMRNXLF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 510.63, ALogP 7.02, HBA 6, HBD 0, PSA 62.7, QED 0.2
Compound (SMILES): CCCN1CCOC2c3cc(O)ccc3[S+]([O-])CC21
InChIKey: LMWAUEIFLCRUHZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 281.38, ALogP 1.67, HBA 4, HBD 1, PSA 55.76, QED 0.84
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(C(=O)O)c2)s1
InChIKey: ZFDMGHISADZWAV-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 364.39, ALogP -0.32, HBA 8, HBD 3, PSA 169.41, QED 0.65
Compound (SMILES): CCC(C)NC(=O)c1ccccc1NCC1=NCCN1
InChIKey: BBAKYBVOEXDMMA-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.37, ALogP 1.63, HBA 4, HBD 3, PSA 65.52, QED 0.74
Compound (SMILES): CC(C)NC(=O)c1ccccc1NCC1=NCCN1
InChIKey: ZTVXUJSEZMDLLE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 260.34, ALogP 1.24, HBA 4, HBD 3, PSA 65.52, QED 0.75
Compound (SMILES): CCCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: PIZWZQQKQFIBPD-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.37, ALogP 1.63, HBA 4, HBD 3, PSA 65.52, QED 0.66
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)C[C@H](c3ccc(F)cc3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: IIYXZVJGZRIIKG-HNPKZYAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 544.67, ALogP 5.69, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): Cc1cccc(NC(=O)N[C@@H]2C[C@H](c3ccccc3)C[C@H](c3cccc(F)c3)N(CC(=O)NC(C)(C)C)C2=O)c1
InChIKey: CHYXBVRNXVPDAR-HNPKZYAISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 544.67, ALogP 5.69, HBA 3, HBD 3, PSA 90.54, QED 0.37
Compound (SMILES): C[Si](C)(C)c1cc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)no1
InChIKey: WUVKFOPZEMXIPF-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi
Measurement: Ki = 0.45 nM (pChEMBL 9.350000381469727)
Descriptors: MW 469.61
Compound (SMILES): O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: PNQQAORFIRKKCA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 398.85, ALogP 6.84, HBA 3, HBD 1, PSA 50.44, QED 0.34
Compound (SMILES): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 297.42, ALogP 4.63, HBA 3, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): CCSc1ccc(-c2cnccn2)c2c1C(=O)CC(C)C2
InChIKey: LGRQUGHDTPHNOB-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 298.41, ALogP 4.02, HBA 4, HBD 0, PSA 42.85, QED 0.8
Compound (SMILES): CCSc1ccc(-c2ncco2)c2c1C(=O)CC(C)C2
InChIKey: IMNDRTREIHGIIE-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCC(=O)O
InChIKey: QHGGFOXLYSDROG-MRPHCUBESA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 453.54, ALogP 3.22, HBA 4, HBD 4, PSA 120.52, QED 0.51
Compound (SMILES): CCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CGRLAWJJBVDUOY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 260.34, ALogP 1.24, HBA 4, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): CC1CC(=O)c2c(SCc3cn[nH]n3)ccc(-c3nccs3)c2C1
InChIKey: SFQDQVWLPSONMD-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)Nc1ccc2ccccc2c1)C(=O)NCCc1ccccc1
InChIKey: VEJKRPAUHOZTNE-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 769 nM (pChEMBL 6.110000133514404)
Descriptors: MW 490.61, ALogP 5.8, HBA 2, HBD 4, PSA 86.02, QED 0.22
Compound (SMILES): O=C(c1ccccc1Cl)c1oc2cc(O)ccc2c1-c1ccccc1
InChIKey: FOKDFTRYVCAARN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 348.79, ALogP 5.69, HBA 3, HBD 1, PSA 50.44, QED 0.48
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21
InChIKey: YOILXOMTHPUMRG-JSGCOSHPSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D3 expressed in CHO K-1 cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): CCSc1ccc(-c2nccs2)c2c1C(=O)CC(C)C2
InChIKey: IREBWVNSEHBJRT-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 303.45, ALogP 4.69, HBA 4, HBD 0, PSA 29.96, QED 0.77
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)C1C5
InChIKey: LAVVYFYZWOMWFT-NNMXSAHVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1
Measurement: Ki > 6000 nM (pChEMBL 5.2220001220703125)
Descriptors: MW 429.52, ALogP 4.31, HBA 5, HBD 1, PSA 55.07, QED 0.63
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: YDIIFVJEPLBNRX-HSVKNGHNSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 443.54, ALogP 3.09, HBA 5, HBD 2, PSA 70, QED 0.7
Compound (SMILES): CCSc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: BRIWETPXFBRJJZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 496.63, ALogP 5.37, HBA 8, HBD 1, PSA 82.93, QED 0.25
Compound (SMILES): O=c1ccsn1-c1ccccc1
InChIKey: VFUQPOSQUAVDEZ-UHFFFAOYSA-N
Target: Histone acetyltransferase KAT2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q92831
Assay: Inhibition of GST-fused recombinant HAT PCAF expressed in Escherichia coli by filter assay
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 177.23, ALogP 1.9, HBA 3, HBD 0, PSA 22, QED 0.65
Compound (SMILES): CCSc1ccc(-c2cccc[n+]2[O-])c2c1C(=O)CC(C)C2
InChIKey: VJZVGAVVQZUCQU-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-1/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-1-beta-3-gamma-2
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: ICNFVDUPXFAYEH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 491.59, ALogP 7.05, HBA 5, HBD 1, PSA 62.91, QED 0.25
Compound (SMILES): CC(C)N1Cc2c(Nc3ccc(Cl)cc3)nc(N3CCOCC3)nc2C1=O
InChIKey: INHSVCXPVJAORL-UHFFFAOYSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Inhibition constant for displacement of [3H]NKA from the cloned human NK2 receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 387.87, ALogP 3.07, HBA 6, HBD 1, PSA 70.59, QED 0.87
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2ccc(Cl)cc2)C1
InChIKey: OXCWDHHCPATTDF-MLKSZZLFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 561.13, ALogP 6.2, HBA 3, HBD 3, PSA 90.54, QED 0.34
Compound (SMILES): Cc1ccccc1[C@@H]1C[C@H](c2ccccc2)N(CC(=O)NC(C)(C)C)C(=O)[C@H](NC(=O)Nc2cccc(C(F)(F)F)c2)C1
InChIKey: VHAAOROZSHMZRJ-MLKSZZLFSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 594.68, ALogP 6.57, HBA 3, HBD 3, PSA 90.54, QED 0.3
Compound (SMILES): Cc1ccc(NC(=O)CN2C(=O)[C@H](NC(=O)Nc3cccc(C)c3)C[C@H](c3ccccc3C)C[C@@H]2c2ccccc2)cc1
InChIKey: KWMFCLNQWWIXII-XEUSQTKLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Inhibitory activity against cholecystokinin-A (CCK-A) receptor in pancreas of guinea pig.
Measurement: IC50 > 10 nM (pChEMBL 8)
Descriptors: MW 574.73, ALogP 6.89, HBA 3, HBD 3, PSA 90.54, QED 0.22
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: SVFVXLQUTFNIGW-FKKYHJNPSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 501.03, ALogP 5.28, HBA 5, HBD 1, PSA 54.82, QED 0.49
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1ccccc1)O2)C(C)=CC(C)(C)N3
InChIKey: JLKOGSSZSBFPNY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity for progesterone receptor
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 383.49, ALogP 6.45, HBA 3, HBD 1, PSA 30.49, QED 0.55
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5cc(OCc6ccccc6)ccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KTXWLWWFYDYESF-MNKNVGQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 676 nM (pChEMBL 6.170000076293945)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(Oc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: SSFSWVIFTITAGI-OBSSAXLPSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 34.2 nM (pChEMBL 7.46999979019165)
Descriptors: MW 506.6, ALogP 5.36, HBA 5, HBD 3, PSA 77.95, QED 0.35
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5c(OCc6ccccc6)cccc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: RXOYYGMYKUAUNP-HYXRUMHWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 159 nM (pChEMBL 6.800000190734863)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cc(C)cc(C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: BFFNEJBHCHAMGY-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Repression activity of GR ligand with interleukin-6 receptor in native cell assay using Dexamethasone was determined as maximal potency
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 411.55, ALogP 7.07, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): CC(Cc1ccc(Br)cc1)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccccc1)CC(=O)O
InChIKey: HMGDEYJMBGQTPV-ACIJABRLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 3414 nM (pChEMBL 5.46999979019165)
Descriptors: MW 597.55, ALogP 5.46, HBA 4, HBD 2, PSA 95.94, QED 0.38
Compound (SMILES): Cc1ccc(C(=O)c2oc3cc(O)ccc3c2-c2ccccc2)c(C)c1
InChIKey: UOGCKWYPJHTUDX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 342.39, ALogP 5.65, HBA 3, HBD 1, PSA 50.44, QED 0.49
Compound (SMILES): Cc1ccc(C(=O)c2oc3cc(O)ccc3c2-c2cccc3ccccc23)c(C)c1
InChIKey: XNLMUYPJEGSXOP-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 392.45, ALogP 6.81, HBA 3, HBD 1, PSA 50.44, QED 0.34
Compound (SMILES): O=C(c1cccc(OCCN2CCCCC2)c1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: VNAZBAMHSIJQKK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 ~ 100000 nM (pChEMBL 4)
Descriptors: MW 491.59, ALogP 7.05, HBA 5, HBD 1, PSA 62.91, QED 0.25
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(OCc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UWZCXFMGRUEOHE-MNKNVGQRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)NCCc1ccccc1
InChIKey: MEIKLJCGASUABO-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 1777 nM (pChEMBL 5.75)
Descriptors: MW 606.77, ALogP 7.12, HBA 2, HBD 4, PSA 86.02, QED 0.12
Compound (SMILES): CC(CN(C)C)OC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: PXAAAZSWSOSGCM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 449.54, ALogP 0.09, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): CN(C)CCOC(=O)c1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1
InChIKey: BNVBGYDJTSISOS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 435.51, ALogP -0.3, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): CCCCCc1c(C(=O)c2ccccc2Cl)oc2cc(O)ccc12
InChIKey: OLPIPFIBUAVQKM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 342.82, ALogP 5.76, HBA 3, HBD 1, PSA 50.44, QED 0.46
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QWOWPFGONZKUAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Inhibitory concentration required against 5-hydroxytryptamine 1B receptor in rat striatum using [3H]5-HT
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 394.52, ALogP 3.36, HBA 5, HBD 1, PSA 45.17, QED 0.86
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccc([N+](=O)[O-])cc1
InChIKey: GMAIGIQFMVFLBZ-YKGOIENJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Tested for inhibition of [3H]-pCCK-8 specific binding to cholecystokinin type A receptor in guinea pig pancreatic membranes
Measurement: Ki = 2352 nM (pChEMBL 5.630000114440918)
Descriptors: MW 544.65, ALogP 5.29, HBA 5, HBD 3, PSA 126.36, QED 0.25
Compound (SMILES): CC(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: LLNRGZBDXFVPFY-VXKWHMMOSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 439.56, ALogP 1.97, HBA 5, HBD 4, PSA 121.52, QED 0.4
Compound (SMILES): OCCN1CCN([C@@H]2C[C@@H](c3ccc(F)cc3)c3ccc(C(F)(F)F)cc32)CC1
InChIKey: JSBWGXQXCRYYTG-PZJWPPBQSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity towards dopamine receptor D1 by displacement of [3H]-SCH- radioligand in rat striatal membranes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 408.44, ALogP 4.03, HBA 3, HBD 1, PSA 26.71, QED 0.77
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc(C(=O)O)c1
InChIKey: KTYJLJQTVQUQCU-UKTHLTGXSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 378.41, ALogP -0.88, HBA 8, HBD 2, PSA 161.78, QED 0.7
Compound (SMILES): CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)COCc1ccccc1
InChIKey: IZYFXHSVFKJFOS-VMPREFPWSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 6340 nM (pChEMBL 5.199999809265137)
Descriptors: MW 530.67, ALogP 5.23, HBA 5, HBD 2, PSA 93.73, QED 0.28
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H]1CCCN1)C(=O)NCC(N)=O
InChIKey: NOOJLZTTWSNHOX-UWVGGRQHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p
Measurement: Ki = 73.2 nM (pChEMBL 7.130000114440918)
Descriptors: MW 284.36, ALogP -1.13, HBA 4, HBD 4, PSA 113.32, QED 0.47
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)c1ccc(CN)cc1)C(C)CC)C(=O)CO
InChIKey: JJYZCBORPVSLNL-WGAGKFISSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 391.51, ALogP 1.53, HBA 5, HBD 4, PSA 121.52, QED 0.43
Compound (SMILES): CCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: SWDBTDNRUQLZFB-BUQVANKGSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 440.54, ALogP 3.01, HBA 5, HBD 3, PSA 104.73, QED 0.47
Compound (SMILES): CCC(C)[C@H](NC(=O)c1cccc(C(N)=O)c1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: JYBPZVHLFOMEHP-OIGSQQCRSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 453.54, ALogP 1.61, HBA 5, HBD 4, PSA 138.59, QED 0.39
Compound (SMILES): Nc1nc(N)c2nc(CN3CCN(Cc4ccccc4)CC3)nnc2n1
InChIKey: IDGWYMMARYUEBB-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of Protein-tyrosine phosphatase 1B in 2 mM DTT
Measurement: IC50 = 98000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 351.42, ALogP 0.3, HBA 9, HBD 2, PSA 122.97, QED 0.68
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: NSMPQBHBHUCQCZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding to Estrogen receptor- beta (ER beta) receptor
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 440.5, ALogP 7.86, HBA 3, HBD 1, PSA 50.44, QED 0.28
Compound (SMILES): CCCC[C@H](NC(=O)[C@@H](NC(=O)c1cccc(C(N)=O)c1)C(C)CC)C(=O)CO
InChIKey: HIIHCLZTHBBBAH-DLJHKNHVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 405.5, ALogP 1.17, HBA 5, HBD 4, PSA 138.59, QED 0.41
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCC3CC3)cc2n1
InChIKey: HWOQSAIEJDCARY-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 474.6, ALogP 6.23, HBA 6, HBD 0, PSA 62.7, QED 0.31
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](O)C(=O)NO
InChIKey: DYYRCQAVWNBEBP-MNOVXSKESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 272.35, ALogP 0.53, HBA 4, HBD 3, PSA 89.87, QED 0.5
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](CN(C)S(=O)(=O)c1cccc2c(N(C)C)cccc12)C(=O)NO
InChIKey: OHZMUNMVWGUMMY-PKTZIBPZSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 532.71, ALogP 3.32, HBA 6, HBD 2, PSA 110.26, QED 0.36
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(O)cc2n1
InChIKey: BIMKWTXBXDRUEQ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 420.51, ALogP 5.15, HBA 6, HBD 1, PSA 73.7, QED 0.52
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OCCO)c(OCCO)cc2n1
InChIKey: DGJDWDMMBWQWCH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 494.59, ALogP 4.18, HBA 8, HBD 2, PSA 103.16, QED 0.34
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCCCC1)[C@H](CN(C)S(C)(=O)=O)C(=O)NO
InChIKey: OVICMAJBKGLSNC-KGLIPLIRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 377.51, ALogP 0.67, HBA 5, HBD 2, PSA 107.02, QED 0.48
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2ccc(OCCO)cc2n1
InChIKey: HJNIZRXKOPEASX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 434.54, ALogP 4.81, HBA 6, HBD 1, PSA 73.7, QED 0.47
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(NCCCO)nc2cc1OCCO
InChIKey: FQHZXMKFQOKAPD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 509.6, ALogP 4.05, HBA 9, HBD 3, PSA 115.19, QED 0.26
Compound (SMILES): Cc1c(O)cccc1C(=O)N[C@@H](Cc1ccccc1)[C@H](O)CN1C[C@H]2CCCC[C@H]2C[C@H]1C(=O)NC(C)(C)C
InChIKey: XPOHMRPODUVLPC-GQSOHLTDSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory concentration required against HIV-1 protease
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 535.73, ALogP 4.2, HBA 5, HBD 4, PSA 101.9, QED 0.41
Compound (SMILES): CCCCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: BONRFJGOADUQPC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 492.62, ALogP 5.6, HBA 7, HBD 1, PSA 82.93, QED 0.31
Compound (SMILES): CO[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: MPJKKWKZCQFDKW-HOTGVXAUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its activity against human leukocyte elastase(HLE)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 325.37, ALogP 1.76, HBA 4, HBD 1, PSA 71.53, QED 0.85
Compound (SMILES): CCOCC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
InChIKey: BYVCMSDJMRGLSL-ZEQRLZLVSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Binding affinity of compound was evaluated against cathepsin L.
Measurement: Ki = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 468.59, ALogP 4.05, HBA 5, HBD 2, PSA 93.73, QED 0.44
Compound (SMILES): CC(C)C[C@@H](C(=O)N(C)C)[C@H](CN(C)S(C)(=O)=O)C(=O)NO
InChIKey: CVJMAXDBGIRLPL-MNOVXSKESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 337.44, ALogP -0.25, HBA 5, HBD 2, PSA 107.02, QED 0.47
Compound (SMILES): CC(C)c1ccc(N2CCN(CCn3c(=O)[nH]c4c([nH]c5ccccc54)c3=O)CC2)cc1
InChIKey: FXCQFMQQYXADPE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Displacement of [125I]BE-2254 from human adrenergic Alpha-1D receptor expressed in HEK293 cells
Measurement: Ki = 35.48 nM (pChEMBL 7.449999809265137)
Descriptors: MW 431.54, ALogP 3.12, HBA 5, HBD 2, PSA 77.13, QED 0.51
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(OCCO)nc2cc1OCCO
InChIKey: HKZHBMYWZFUQLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 496.56, ALogP 3.63, HBA 9, HBD 2, PSA 112.39, QED 0.35
Compound (SMILES): Cc1cccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)c1
InChIKey: QNDDXCZGZXSBCC-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Canis lupus familiaris
UniProt: P54833
Assay: Tested for Beta-2 adrenergic receptor selectivity in canine lung tissue in anesthetized dogs
Measurement: IC50 = 49300 nM (pChEMBL 4.309999942779541)
Descriptors: MW 419.55, ALogP 1.93, HBA 6, HBD 2, PSA 82.11, QED 0.68
Compound (SMILES): C=CC[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: UBEULTXFXCQWQL-ROUUACIJSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its activity against human leukocyte elastase(HLE)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 335.41, ALogP 2.94, HBA 3, HBD 1, PSA 62.3, QED 0.65
Compound (SMILES): COc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: BQFSXRKNQWALDP-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 466.53, ALogP 4.26, HBA 8, HBD 1, PSA 92.16, QED 0.42
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(N3CCOCC3)nc2cc1OCCO
InChIKey: MVGFOISECUJJPH-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 521.61, ALogP 4.09, HBA 9, HBD 1, PSA 95.4, QED 0.38
Compound (SMILES): COc1cc2nc(C)nc(-c3cc(O)cc(O)c3)c2cc1OC
InChIKey: WLRAPPMYQCJEFC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 312.33, ALogP 3.03, HBA 6, HBD 2, PSA 84.7, QED 0.77
Compound (SMILES): CS[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: QKWOVFQEKXZOQF-HOTGVXAUSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for its activity against human leukocyte elastase(HLE)
Measurement: IC50 < 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 341.44, ALogP 2.48, HBA 4, HBD 1, PSA 62.3, QED 0.85
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N2CCCCC2)cc1
InChIKey: MVEPSFJZKBVDHV-UXHICEINSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 469.6, ALogP 2.11, HBA 6, HBD 2, PSA 116.25, QED 0.4
Compound (SMILES): CCS(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1CCCCC1
InChIKey: ZNTBEHZFMMNDRG-CABCVRRESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.53, ALogP 1.06, HBA 5, HBD 2, PSA 107.02, QED 0.45
Compound (SMILES): CC(C)C[C@@H](C(=O)N1CCOCC1)[C@H](CN1C(=O)c2ccccc2C1=O)C(=O)NO
InChIKey: NFRICHJLQIOONF-SJORKVTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 417.46, ALogP 0.93, HBA 6, HBD 2, PSA 116.25, QED 0.39
Compound (SMILES): CC(CN(C)C)OC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: NPQRAZZHGPQCKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 449.54, ALogP 0.09, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): CC(C)(Cc1c[nH]c2ccccc12)NCC(O)COc1ccccc1C#N
InChIKey: FBMYKMYQHCBIGU-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibitory activity against recombinant human Cytochrome P450 2D6 (CYP2D6) after incubated for 45 minutes
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 363.46, ALogP 3.39, HBA 4, HBD 3, PSA 81.07, QED 0.57
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(OCCCO)nc2cc1OCCO
InChIKey: QKYCKCRBBBMXMF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 510.59, ALogP 4.02, HBA 9, HBD 2, PSA 112.39, QED 0.29
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc2cc1OCCO
InChIKey: JSKVJOHFPHMSJD-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 652.79, ALogP 7.5, HBA 9, HBD 1, PSA 101.39, QED 0.12
Compound (SMILES): CCOC(=O)COc1cc2nc(C)nc(-c3cc(OCC4CC4)cc(OCC4CC4)c3)c2cc1OC
InChIKey: RYADKLVXEBSPMG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 492.57, ALogP 5.13, HBA 8, HBD 0, PSA 89, QED 0.32
Compound (SMILES): CCOc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: IERONGKSISNSFX-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 480.56, ALogP 4.65, HBA 8, HBD 1, PSA 92.16, QED 0.38
Compound (SMILES): COC(=O)c1onc(C(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)OCc2ccccc2)c1C(=O)OC
InChIKey: GTKJTMXIYWLGNR-IRXDYDNUSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: In vitro inhibitory activity determined against prolyl oligopeptidase (Tc80) in Trypanosoma cruzi; Moderately active
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 513.5, ALogP 2.22, HBA 10, HBD 0, PSA 145.55, QED 0.31
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC2CCCC2)C(=O)N2CCCCC2)cc1
InChIKey: IRBWGGQXMBAYQL-YADHBBJMSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 495.64, ALogP 2.65, HBA 6, HBD 2, PSA 116.25, QED 0.38
Compound (SMILES): CCS(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1
InChIKey: ZVAKMIZOMSWYGQ-SJORKVTESA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 417.57, ALogP 1.6, HBA 5, HBD 2, PSA 107.02, QED 0.44
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2oc4ccccc4c2C[C@@]3(O)C1C5
InChIKey: BBXYTWYGJXPWTP-RFTKNZGOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity against Opioid receptor mu 1 from rat brain membranes using [3H]DAMGO
Measurement: Ki = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 415.49, ALogP 4, HBA 5, HBD 2, PSA 66.07, QED 0.62
Compound (SMILES): CN(C)CCOCCOC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: VICPJUSXWWJNBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 479.56, ALogP -0.28, HBA 11, HBD 2, PSA 170.88, QED 0.32
Compound (SMILES): CN(C)CCOC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: IIOQCHDSPPQIPA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibitory activity against human carbonic anhydrase II
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 435.51, ALogP -0.3, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): CCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: LQGPNFSDWYQHAY-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 246.31, ALogP 0.85, HBA 4, HBD 3, PSA 65.52, QED 0.72
Compound (SMILES): CNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: SPDFYEGKQZMPHC-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 232.29, ALogP 0.46, HBA 4, HBD 3, PSA 65.52, QED 0.71
Compound (SMILES): CC(C)COC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CBLUHSHTFYFAED-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 275.35, ALogP 1.91, HBA 5, HBD 2, PSA 62.72, QED 0.78
Compound (SMILES): COc1cc2nc(C)nc(-c3cc(OC(C)C)cc(OC(C)C)c3)c2cc1OC
InChIKey: FJTGABKAKGWFTC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 396.49, ALogP 5.2, HBA 6, HBD 0, PSA 62.7, QED 0.55
Compound (SMILES): CC(C)(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: BZZFDOAWNMBVEQ-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 275.35, ALogP 2.06, HBA 5, HBD 2, PSA 62.72, QED 0.83
Compound (SMILES): CCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: FGESEXRYOVBTIB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14646
Assay: Evaluated for its ability to inhibit PDE4B.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 464.56, ALogP 4.82, HBA 7, HBD 1, PSA 82.93, QED 0.41
Compound (SMILES): O=C(c1ccc2c(c1)OCCCO2)c1oc2cc(O)ccc2c1-c1cccc2ccccc12
InChIKey: OUXCGKOYHDWGBF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62986
Assay: Binding affinity for Estrogen receptor beta(ER beta) receptor
Measurement: IC50 = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 436.46, ALogP 6.35, HBA 5, HBD 1, PSA 68.9, QED 0.33
Compound (SMILES): CN(C)c1cccc2c(S(=O)(=O)N(C)C[C@H](C(=O)NO)[C@@H](CC3CCCC3)C(=O)N3CCCCC3)cccc12
InChIKey: ZRDGYJAMDSHROJ-RPBOFIJWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Gel-A MMP-2
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 558.75, ALogP 3.86, HBA 6, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)c(C#N)cnc2cc1OCCCN1CCOCC1
InChIKey: FODAAEGGNDJNFL-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of human epidermal growth factor receptor-2 autophosphorylation
Measurement: IC50 = 1692 nM (pChEMBL 5.769999980926514)
Descriptors: MW 509.97, ALogP 4.87, HBA 7, HBD 2, PSA 99.51, QED 0.31