lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CC1CC(=O)c2c(SCc3ncn(C)n3)ccc(-c3nccs3)c2C1
InChIKey: OXUTXRZFYPFZEZ-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 370.5, ALogP 4, HBA 7, HBD 0, PSA 60.67, QED 0.65
Compound (SMILES): CSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)(C)C2
InChIKey: NRCNHRJESVKFJO-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 463.56, ALogP -0.47, HBA 10, HBD 1, PSA 154.02, QED 0.54
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 274.37, ALogP 1.58, HBA 4, HBD 2, PSA 56.73, QED 0.83
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(-c6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: KLYHOTNAJOEIKN-OPHJQFGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 354 nM (pChEMBL 6.449999809265137)
Descriptors: MW 490.6, ALogP 5.24, HBA 4, HBD 3, PSA 68.72, QED 0.37
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(C(=O)OCCO)cc2)s1
InChIKey: VLRGJZDVGRNUEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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 (Tc80) in Trypanosoma cruzi
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-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): CCC(CC)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: VUZRSWNQYOEPCY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 630.96 nM (pChEMBL 6.199999809265137)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 199.53 nM (pChEMBL 6.699999809265137)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
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(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]-spiperone from Human Dopamine receptor D4 expressed in CHO K-1 cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-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): CCSc1ccc(-c2ccccn2)c2c1C(=O)CC(C)C2
InChIKey: GXYIMPYRUIKXIS-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 287.38, ALogP 4.22, HBA 4, HBD 0, PSA 43.1, QED 0.79
Compound (SMILES): CCCNC(=O)c1ccccc1NCC1=NCCN1
InChIKey: CGRLAWJJBVDUOY-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 158.49 nM (pChEMBL 6.800000190734863)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 356.48, ALogP 3.99, HBA 6, HBD 1, PSA 71.53, QED 0.72
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3OC[C@@H]21
InChIKey: YOILXOMTHPUMRG-JSGCOSHPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Concentration inhibiting specific binding of [3H]haloperidol to Dopamine receptor D2 from rat striatal brain.
Measurement: IC50 > 100000 nM (pChEMBL 4)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]DADLE from Opioid receptor delta 1
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 1000 nM (pChEMBL 6)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
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 p300 (SINGLE PROTEIN), Homo sapiens
UniProt: Q09472
Assay: Inhibition of GST-fused recombinant HAT p300 expressed in Escherichia coli by filter assay
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
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-2/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Inhibition of [3H]-Ro- 15-1788 binding to recombinant human gamma-aminobutyric-acid A receptor alpha-2-beta-3-gamma-2
Measurement: Ki = 271 nM (pChEMBL 6.570000171661377)
Descriptors: MW 313.42, ALogP 3.86, HBA 3, HBD 0, PSA 44.01, QED 0.49
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2ncc(-c4ccc(Cl)cc4)cc2C[C@@]3(O)C1C5
InChIKey: SVFVXLQUTFNIGW-FKKYHJNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 3200 nM (pChEMBL 5.5)
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: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity for mineralocorticoid receptor
Measurement: Ki = 1682 nM (pChEMBL 5.769999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 33.6 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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 258 nM (pChEMBL 6.590000152587891)
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: Transcriptional activation in CV-1 cells expressing glucocorticoid receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 411.55, ALogP 7.07, HBA 3, HBD 1, PSA 30.49, QED 0.49
Compound (SMILES): Oc1ccc2c3c1OC1c4[nH]c5ccc(OCc6ccccc6)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: UWZCXFMGRUEOHE-MNKNVGQRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain membranes (pretreated with BIT and FIT to block mu and delta sites)
Measurement: Ki = 82.1 nM (pChEMBL 7.090000152587891)
Descriptors: MW 520.63, ALogP 5.15, HBA 5, HBD 3, PSA 77.95, QED 0.34
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 10 nM (pChEMBL 8)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 435.51, ALogP -0.3, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): OC1(c2ccc3c(c2)OCO3)CCC(N2CCN(Cc3ccccc3)CC2)CC1
InChIKey: QWOWPFGONZKUAH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory concentration required against 5-hydroxytryptamine 1C receptor in bovine choroid plexus using [3H]mesulergine
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(C)C[C@H](NC(=O)c1ccc(CN)cc1)C(=O)N[C@@H](CCc1ccccc1)C(=O)CO
InChIKey: LLNRGZBDXFVPFY-VXKWHMMOSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
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(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 using [3H]spiroperidol
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 451 nM (pChEMBL 6.349999904632568)
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 high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in presence of Gpp(NH)p
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 811 nM (pChEMBL 6.090000152587891)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
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 300 nM DTT
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 351.42, ALogP 0.3, HBA 9, HBD 2, PSA 122.97, QED 0.68
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 1000 nM (pChEMBL 6)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 509.6, ALogP 4.05, HBA 9, HBD 3, PSA 115.19, QED 0.26
Compound (SMILES): CCCCc1nc(-c2cc(OCC3CC3)cc(OCC3CC3)c2)c2cc(OC)c(OCCO)cc2n1
InChIKey: BONRFJGOADUQPC-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its activity against bovine pancreatic Alpha-chymotrypsin (BPC)
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
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: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Binding affinity of compound was evaluated against cathepsin S.
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of HNC MMP-8
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 337.44, ALogP -0.25, HBA 5, HBD 2, PSA 107.02, QED 0.47
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(OCCO)nc2cc1OCCO
InChIKey: HKZHBMYWZFUQLG-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 496.56, ALogP 3.63, HBA 9, HBD 2, PSA 112.39, QED 0.35
Compound (SMILES): C=CC[C@@H]1C(=O)N(C(=O)NCc2ccncc2)[C@H]1Cc1ccccc1
InChIKey: UBEULTXFXCQWQL-ROUUACIJSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its activity against bovine pancreatic Alpha-chymotrypsin (BPC)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
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: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was tested for its activity against bovine pancreatic Alpha-chymotrypsin (BPC)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 449.54, ALogP 0.09, HBA 10, HBD 2, PSA 161.65, QED 0.53
Compound (SMILES): COc1cc2c(-c3cc(OCC4CC4)cc(OCC4CC4)c3)nc(OCCCO)nc2cc1OCCO
InChIKey: QKYCKCRBBBMXMF-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 > 100000 nM (pChEMBL 4)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 480.56, ALogP 4.65, HBA 8, HBD 1, PSA 92.16, QED 0.38
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against Opioid receptor kappa 1 from guinea pig brain membranes using [3H]U-69593
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
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 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 79.43 nM (pChEMBL 7.099999904632568)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 10 nM (pChEMBL 8)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 251.19 nM (pChEMBL 6.599999904632568)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
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-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
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 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Evaluated for its ability to inhibit PDE4D.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 464.56, ALogP 4.82, HBA 7, HBD 1, PSA 82.93, QED 0.41
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 558.75, ALogP 3.86, HBA 6, HBD 2, PSA 110.26, QED 0.34
Compound (SMILES): CCCN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(C)(=O)=O
InChIKey: PTYZKNZXNKWTEF-MSOLQXFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 431.6, ALogP 1.99, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(O)c4O[C@H]2c2[nH]c4ccccc4c2C[C@@]3(O)C1C5
InChIKey: ZFMVWAWSKLAVOE-RFTKNZGOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 414.51, ALogP 3.74, HBA 4, HBD 3, PSA 68.72, QED 0.56
Compound (SMILES): O=C(c1ccccc1NCC1=NCCN1)N1CCCC1
InChIKey: SMQKTFWONSPSLZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 272.35, ALogP 1.34, HBA 4, HBD 2, PSA 56.73, QED 0.87
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CC1
InChIKey: QHRUJPVXLYJUEM-MSOLQXFVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 429.58, ALogP 1.74, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2C(=O)C2(Cc4ccccc4C2)C[C@@]3(O)C1C5
InChIKey: LPVOUWAEPOIKJA-ILNWSAEYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 457.57, ALogP 3.39, HBA 5, HBD 1, PSA 59, QED 0.72
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2C(=O)/C(=C/c2ccccc2)C[C@@]3(O)C1C5
InChIKey: AGJZWNFWABFJAS-PASJRWPISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki > 7000 nM (pChEMBL 5.15500020980835)
Descriptors: MW 443.54, ALogP 3.69, HBA 5, HBD 1, PSA 59, QED 0.58
Compound (SMILES): C=C(C)CN1CCC23c4c5ccc(OC)c4O[C@H]2c2n[nH]cc2C[C@@]3(O)C1C5
InChIKey: KIKDBGIHSKQHMV-WTZMOYRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from Opioid receptor kappa 1
Measurement: Ki = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 379.46, ALogP 2.28, HBA 5, HBD 2, PSA 70.61, QED 0.8
Compound (SMILES): COCCOC(=O)c1cccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)c1
InChIKey: PFXDRFNBOIJAJH-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 422.47, ALogP -0.21, HBA 10, HBD 2, PSA 167.64, QED 0.43
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2cccc(C(=O)OCCO)c2)s1
InChIKey: DWHRUNBXOXGNOI-UHFFFAOYSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 408.44, ALogP -0.86, HBA 10, HBD 3, PSA 178.64, QED 0.49
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: GJRUPTCKZNHKDR-UKTHLTGXSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 378.41, ALogP -0.88, HBA 8, HBD 2, PSA 161.78, QED 0.7
Compound (SMILES): O=C(OC1CCCCC1)c1ccccc1NCC1=NCCN1
InChIKey: JGDIYDHZAMLQDC-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 301.39, ALogP 2.59, HBA 5, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): O=C(OC1CCCC1)c1ccccc1NCC1=NCCN1
InChIKey: LQIINDYUOVEHJZ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 287.36, ALogP 2.2, HBA 5, HBD 2, PSA 62.72, QED 0.82
Compound (SMILES): CN(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)S(=O)(=O)C(F)(F)F
InChIKey: LRVIJTRFTUQDKW-CABCVRRESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 457.52, ALogP 2.1, HBA 5, HBD 2, PSA 107.02, QED 0.43
Compound (SMILES): CS(=O)(=O)N(C[C@H](C(=O)NO)[C@@H](CC1CCCC1)C(=O)N1CCCCC1)C1CCCC1
InChIKey: ARFFCGXUOISSHZ-UXHICEINSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of Strom-1 MMP-3
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 457.64, ALogP 2.52, HBA 5, HBD 2, PSA 107.02, QED 0.41
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@@H]21
InChIKey: OMQYELRKBALQJF-GXTWGEPZSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D4 expressed in CHO K-1 cells
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCO[C@H]2c3cc(O)ccc3SC[C@@H]21
InChIKey: OMQYELRKBALQJF-JSGCOSHPSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D4 expressed in CHO K-1 cells
Measurement: Ki > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3SC[C@H]21
InChIKey: OMQYELRKBALQJF-TZMCWYRMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D4 expressed in CHO K-1 cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): CCCN1CCOC2c3cc(O)ccc3SCC21
InChIKey: OMQYELRKBALQJF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested for antagonist binding affinity by measuring displacement of [3H]spiperone from Human Dopamine receptor D4 expressed in CHO K-1 cells
Measurement: Ki = 44.4 nM (pChEMBL 7.349999904632568)
Descriptors: MW 265.38, ALogP 2.65, HBA 4, HBD 1, PSA 32.7, QED 0.89
Compound (SMILES): O=C(c1ccccc1NCC1=NCCN1)N1CCCCC1
InChIKey: CNOGTSVNRSSSOR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 286.38, ALogP 1.73, HBA 4, HBD 2, PSA 56.73, QED 0.89
Compound (SMILES): Nc1ncnc2c1ncn2CCO
InChIKey: VAQOTZQDXZDBJK-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 179.18, ALogP -0.6, HBA 6, HBD 2, PSA 89.85, QED 0.64
Compound (SMILES): COc1cccc2c1-c1ccc3c(c1C(c1cccc(OC(=O)N(C)C)c1)O2)C(C)=CC(C)(C)N3
InChIKey: VAGCBEBNRFICRM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity for mineralocorticoid receptor
Measurement: Ki = 3914 nM (pChEMBL 5.409999847412109)
Descriptors: MW 470.57, ALogP 6.51, HBA 5, HBD 1, PSA 60.03, QED 0.47
Compound (SMILES): CC1=CC(C)(C)Nc2ccc3c(c21)C(c1ccccc1)Oc1ccc(Cl)cc1-3
InChIKey: ANIOYQXTAMMUKZ-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for glucocorticoid receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 387.91, ALogP 7.1, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COCCOC(=O)c1cccc(S(=O)(=O)/N=c2/sc(S(N)(=O)=O)nn2C)c1
InChIKey: GPUZIHLGFQGDPQ-FOWTUZBSSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 436.49, ALogP -0.78, HBA 10, HBD 1, PSA 160.01, QED 0.44
Compound (SMILES): Cn1nc(S(N)(=O)=O)s/c1=N/S(=O)(=O)c1cccc(C(=O)OCCO)c1
InChIKey: OVOBPZNPMLDJLC-RVDMUPIBSA-N
Target: Carbonic anhydrase 4 (SINGLE PROTEIN), Bos taurus
UniProt: Q95323
Assay: Inhibitory activity against Carbonic anhydrase IV isolated from bovine lung
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 422.47, ALogP -1.43, HBA 10, HBD 2, PSA 171.01, QED 0.53
Compound (SMILES): C[N+](C)(C)CC(=O)O
InChIKey: KWIUHFFTVRNATP-UHFFFAOYSA-O
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 118.16, ALogP -0.22, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1csc(/N=C/c2ccc([N+](=O)[O-])cc2)n1
InChIKey: USLUAHPXKJTFST-WUXMJOGZSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 247.28, ALogP 3.11, HBA 5, HBD 0, PSA 68.39, QED 0.48
Compound (SMILES): CCCN(CC)C(=O)c1ccccc1NCC1=NCCN1
InChIKey: GBDMPVCOGLRHJI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 288.39, ALogP 1.97, HBA 4, HBD 2, PSA 56.73, QED 0.81
Compound (SMILES): CCC(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: ASOZEEQINAQAHV-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 275.35, ALogP 2.06, HBA 5, HBD 2, PSA 62.72, QED 0.78
Compound (SMILES): CCOC(=O)c1ccccc1NCC1=NCCN1
InChIKey: DQJYNCPVANWHMM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 247.3, ALogP 1.28, HBA 5, HBD 2, PSA 62.72, QED 0.77
Compound (SMILES): CCCCOC(=O)c1ccccc1NCC1=NCCN1
InChIKey: PGTTUJMHQDYCRX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 275.35, ALogP 2.06, HBA 5, HBD 2, PSA 62.72, QED 0.59
Compound (SMILES): CC(C)OC(=O)c1ccccc1NCC1=NCCN1
InChIKey: OZXBSTCCARQDBM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts.
Measurement: EC50 < 5011.87 nM (pChEMBL 5.300000190734863)
Descriptors: MW 261.32, ALogP 1.67, HBA 5, HBD 2, PSA 62.72, QED 0.79
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(C(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)N(CCc1ccc(Cl)cc1Cl)CC(=O)O
InChIKey: UIISAWYHPZCXHX-VKXCFGGISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Tested for binding affinity towards cholecystokinin type B receptor in rat pancreas by displacement of [3H]pCCK-8 radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 611.57, ALogP 6.55, HBA 4, HBD 2, PSA 99.7, QED 0.2