lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1c(OC(=O)c2ccccc2)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: UCTSFNAECYNWHZ-NRFANRHFSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 505.59, ALogP 4.8, HBA 7, HBD 1, PSA 90.93, QED 0.29
Compound (SMILES): CCCCOC(=O)N(C)[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIKey: VNOPMQKFGPXEJG-IBGZPJMESA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 471.55, ALogP 4.6, HBA 7, HBD 0, PSA 83.53, QED 0.52
Compound (SMILES): Cc1cccc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4[nH]nc(C)c4c3)c2)c1
InChIKey: MPXLSSDXOMOHKZ-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 448.59, ALogP 5.72, HBA 4, HBD 3, PSA 86.88, QED 0.34
Compound (SMILES): Cc1nccc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4[nH]nc(C)c4c3)c2)n1
InChIKey: RKESDZNECJDTKA-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 450.57, ALogP 4.51, HBA 6, HBD 3, PSA 112.66, QED 0.38
Compound (SMILES): Cc1nccc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4n[nH]c(Cl)c4c3)c2)n1
InChIKey: QZZSXZNREWWFSP-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 470.99, ALogP 4.85, HBA 6, HBD 3, PSA 112.66, QED 0.36
Compound (SMILES): CC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: QZATUGXXMHCJRV-GIFXNVAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 466.62, ALogP 4.9, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: YXFLQXXMKGQVQR-BPUDTRNYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 452.6, ALogP 4.51, HBA 3, HBD 3, PSA 95.5, QED 0.47
Compound (SMILES): CCc1cccc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4[nH]nc(C)c4c3)c2)c1
InChIKey: DLLSZNVPIJKFHC-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 462.62, ALogP 5.97, HBA 4, HBD 3, PSA 86.88, QED 0.3
Compound (SMILES): CC(C)(C)NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C
InChIKey: SLWFEUITEJIEHH-IEBWSBKVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 404.55, ALogP 3.55, HBA 3, HBD 3, PSA 95.5, QED 0.59
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3ccccc3)c2)cc2c(Cl)[nH]nc12
InChIKey: INFOBXBCYAIDNC-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 454.98, ALogP 5.75, HBA 4, HBD 3, PSA 86.88, QED 0.33
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H]1CSSC[C@H](N)C(=O)N[C@@H](CO)C(=O)N[C@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CCC(=O)O)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: IDHJMMZCVSLAEB-UANWIAGESA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: In vitro binding affinity against Endothelin A receptor by using endothelin (ET-1) as radioligand in rat heart ventricle
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 1869.16
Compound (SMILES): COC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FYHSMVNHGKEDAV-VDKIKQQVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 482.62, ALogP 4.14, HBA 4, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): COC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FYHSMVNHGKEDAV-GIFXNVAJSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 482.62, ALogP 4.14, HBA 4, HBD 3, PSA 104.73, QED 0.4
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: PTQLKQPZMIUUAS-DHRITJCHSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 423.9, ALogP 4.95, HBA 4, HBD 3, PSA 90.79, QED 0.41
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(N(C)C)cc1
InChIKey: NXZXVKFNKILKQT-XARZLDAJSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 101.7 nM (pChEMBL 6.989999771118164)
Descriptors: MW 350.51, ALogP 4.18, HBA 3, HBD 1, PSA 26.71, QED 0.9
Compound (SMILES): CC(=O)Nc1ccc(CN2CC[C@]3(C)c4cc(O)ccc4C[C@H]2[C@H]3C)cc1
InChIKey: JWXPPVJRCLFJOJ-QABPDZFRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 46.98 nM (pChEMBL 7.329999923706055)
Descriptors: MW 364.49, ALogP 4.08, HBA 3, HBD 2, PSA 52.57, QED 0.86
Compound (SMILES): Cc1cccc(-c2cccc(S(=O)(=O)Nc3cc(NCC(C)C)c4n[nH]c(Cl)c4c3)c2)c1
InChIKey: RNPQITLITGESCR-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 469.01, ALogP 6.06, HBA 4, HBD 3, PSA 86.88, QED 0.31
Compound (SMILES): COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
InChIKey: UPKQNCPKPOLASS-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation using human liver microsomes
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 440.58, ALogP 4.75, HBA 6, HBD 1, PSA 72.74, QED 0.45
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C(F)(F)F)CC2
InChIKey: GNDJEEOMNARHHQ-ZDUSSCGKSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 455.45, ALogP 3.82, HBA 6, HBD 2, PSA 84.86, QED 0.68
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3cccc(CCO)c3)c2)cc2c(Cl)[nH]nc12
InChIKey: NUXWDZMHXKXNSQ-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 499.04, ALogP 5.29, HBA 5, HBD 4, PSA 107.11, QED 0.25
Compound (SMILES): CCCCOC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(OC)c(=O)cc21
InChIKey: KUFXVLICFZTOEW-SFHVURJKSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 457.52, ALogP 4.26, HBA 7, HBD 1, PSA 92.32, QED 0.59
Compound (SMILES): CC[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: QZATUGXXMHCJRV-VDKIKQQVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 466.62, ALogP 4.9, HBA 3, HBD 3, PSA 95.5, QED 0.41
Compound (SMILES): NCc1cccc(-n2nc(C(F)(F)F)cc2C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)c1
InChIKey: NMOZOQNFWYWZQF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity to FXa (unknown origin) assessed as inhibition constant
Measurement: Ki = 0.91 nM (pChEMBL 9.039999961853027)
Descriptors: MW 533.51, ALogP 4.06, HBA 6, HBD 3, PSA 133.1, QED 0.32
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(I)c([N+](=O)[O-])c1
InChIKey: CPFHAWLKYQUCNB-XFPJRNFQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 386.37 nM (pChEMBL 6.409999847412109)
Descriptors: MW 478.33, ALogP 4.63, HBA 4, HBD 1, PSA 66.61, QED 0.4
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCCC1
InChIKey: KMQAVDUVVBJBAN-DENIHFKCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 430.59, ALogP 4.08, HBA 3, HBD 3, PSA 95.5, QED 0.52
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: HMXIGWYKQCGDNX-GGXMVOPNSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 414 nM (pChEMBL 6.380000114440918)
Descriptors: MW 529.68, ALogP 4.96, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3cnc4ccccc4c3)c2)cc2c(Cl)[nH]nc12
InChIKey: VWGAVQDXGOWXAM-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 506.03, ALogP 6.3, HBA 5, HBD 3, PSA 99.77, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: XAHWTAYXASVGFG-ZFJSRUIDSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2
Measurement: IC50 = 0.3802 nM (pChEMBL 9.420000076293945)
Descriptors: MW 467.61, ALogP 3.93, HBA 4, HBD 4, PSA 107.53, QED 0.3
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3ccc(F)c(F)c3)c2)cc2c(Cl)[nH]nc12
InChIKey: VANDIJVPQIBGMK-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 8.1 nM (pChEMBL 8.09000015258789)
Descriptors: MW 490.96, ALogP 6.03, HBA 4, HBD 3, PSA 86.88, QED 0.29
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)cc2c(Cl)[nH]nc12
InChIKey: KDXUHUVBEDXCRR-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 489.43, ALogP 6.41, HBA 4, HBD 3, PSA 86.88, QED 0.28
Compound (SMILES): CN[C@H]1CCc2cc(O)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
InChIKey: FSGYHFBUGSRVTA-AWEZNQCLSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 373.47, ALogP 3.37, HBA 6, HBD 2, PSA 67.79, QED 0.8
Compound (SMILES): CCCCOC(=O)Oc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC2
InChIKey: JGOVLRQGXGSQIM-IBGZPJMESA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 501.6, ALogP 4.89, HBA 8, HBD 1, PSA 100.16, QED 0.24
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](N)CC2
InChIKey: YSTRXCPUTQBTQG-ZDUSSCGKSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 359.45, ALogP 3.1, HBA 6, HBD 2, PSA 81.78, QED 0.82
Compound (SMILES): COc1c2c(cc3c1-c1ccc(SC)c(=O)cc1[C@@H](NC(C)=O)CC3)OCO2
InChIKey: RGPPULQQAWKTSM-HNNXBMFYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 399.47, ALogP 3.3, HBA 6, HBD 1, PSA 73.86, QED 0.8
Compound (SMILES): Cc1n[nH]c2c(NCC(C)C)cc(NS(=O)(=O)c3cccc(-c4ccccc4)c3)cc12
InChIKey: XFENRFCQGRHSMS-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 498 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.57, ALogP 5.41, HBA 4, HBD 3, PSA 86.88, QED 0.36
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(I)cc1
InChIKey: IEEFKHAHTJRPNR-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 16.53 nM (pChEMBL 7.78000020980835)
Descriptors: MW 433.33, ALogP 4.72, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): CC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-UHFFFAOYSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Inhibition of human testicular steroid 17-alpha-hydroxylase
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CC(C)(Oc1ccc(Cl)cc1)C(=O)OCCOC(=O)c1cccnc1
InChIKey: XXRVYAFBUDSLJX-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Antagonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 363.8, ALogP 3.29, HBA 6, HBD 0, PSA 74.72, QED 0.55
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(N)=O
InChIKey: GWBNFTMMLYSBAT-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1cccc2ccccc12)C(N)=O
InChIKey: ZOSNQMLKRGKNRN-ORYMTKCHSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01727
Assay: Activity in mouse melanocortin-1 receptor stably expressed in HEK293 cells
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 696.81, ALogP 0.09, HBA 7, HBD 8, PSA 252.57, QED 0.04
Compound (SMILES): CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H]1CCc2ccccc21
InChIKey: FGDQQAHGMHOQDV-NGXZDTIWSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: The compound was tested for its binding affinity towards neutrophil collagenase (Matrix metalloprotease-8)
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 490.6, ALogP 3.56, HBA 4, HBD 5, PSA 123.32, QED 0.22
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3ccc(Cl)c(Cl)c3)c2)cc2c(Cl)[nH]nc12
InChIKey: IJWDHPNPWDVXQQ-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 523.87, ALogP 7.06, HBA 4, HBD 3, PSA 86.88, QED 0.24
Compound (SMILES): COc1c(O)cc2c(c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC=O)CC2
InChIKey: SAZPMYMWVSJZGB-AWEZNQCLSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Inhibitory effect on the polymerization of purified bovine brain tubulin.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 387.46, ALogP 2.89, HBA 6, HBD 2, PSA 84.86, QED 0.61
Compound (SMILES): Cc1ccccc1CN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
InChIKey: XZASUXQDTOWNHD-XGRCMKMKSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 12.83 nM (pChEMBL 7.889999866485596)
Descriptors: MW 321.46, ALogP 4.43, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=CCOC(Cn1ccnc1)c1ccc(Cl)cc1Cl
InChIKey: PZBPKYOVPCNPJY-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Inhibition of IDO1 (unknown origin) using L-tryptophan substrate incubated for 60 mins by HPLC
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 297.19, ALogP 4.13, HBA 3, HBD 0, PSA 27.05, QED 0.75
Compound (SMILES): COCCn1cnc2c(O)nc(Nc3ccccc3)nc21
InChIKey: GAGYIXNTGLUHEZ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 285.31, ALogP 1.92, HBA 7, HBD 2, PSA 85.09, QED 0.74
Compound (SMILES): C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChIKey: LOUPRKONTZGTKE-WZBLMQSHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 324.42, ALogP 3.17, HBA 4, HBD 1, PSA 45.59, QED 0.88
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(C(F)(F)F)cc1
InChIKey: JRZWFAZOZKLOCQ-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 20.5 nM (pChEMBL 7.690000057220459)
Descriptors: MW 375.43, ALogP 5.14, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1ccc(CN2CC[C@]3(C)c4cc(O)ccc4C[C@H]2[C@H]3C)cc1
InChIKey: JYLUNZOFMBWJPI-YDFBLROQSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 337.46, ALogP 4.13, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): Oc1[nH]c(Nc2cccc(C(Cl)=C(Cl)Cl)c2)nc2ncnc1-2
InChIKey: KBBVZLCYVDAZBG-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 356.6, ALogP 4.1, HBA 5, HBD 3, PSA 86.72, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]ncc2c1)c1ccc(Cl)cc1
InChIKey: YJHOTTPBUFVHGS-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 307.76, ALogP 3.02, HBA 3, HBD 2, PSA 74.85, QED 0.78
Compound (SMILES): O=C(CN1C(=O)C(NC(=O)Nc2ccccc2)C(=O)N(c2ccccc2)c2ccccc21)Nc1ccccc1
InChIKey: PDWDMFQEOPBNJU-UHFFFAOYSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Activity at CCK1R (unknown origin) expressed in CHO cells assessed as stimulation of intracellular calcium responses
Measurement: EC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 519.56, ALogP 4.53, HBA 4, HBD 3, PSA 110.85, QED 0.33
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccccc1F
InChIKey: BRRIKARZSLGBEC-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 1.45 nM (pChEMBL 8.84000015258789)
Descriptors: MW 325.43, ALogP 4.26, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2Br)n(-c2cccc(C(=N)N)c2)n1
InChIKey: DDTIONHAAAHZPD-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 553.44, ALogP 3.79, HBA 6, HBD 4, PSA 156.95, QED 0.21
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2F)n(-c2cccc(C(=N)N)c2)n1
InChIKey: PRAPXLGHGHDFCO-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: In vitro activity against human thrombin.
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 492.54, ALogP 3.17, HBA 6, HBD 4, PSA 156.95, QED 0.24
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(N)cc1
InChIKey: UNGDXQOVOLJOEM-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 16.76 nM (pChEMBL 7.78000020980835)
Descriptors: MW 322.45, ALogP 3.7, HBA 3, HBD 2, PSA 49.49, QED 0.83
Compound (SMILES): CN1CC(C)(C)N=C1c1cccc(Oc2cc(C(=O)O)cc(Oc3cc(C(=N)N)ccc3O)n2)c1
InChIKey: DWEUOWIWIHHWBR-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of human Coagulation factor X was determined
Measurement: Ki = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 475.51, ALogP 3.82, HBA 8, HBD 4, PSA 154.35, QED 0.3
Compound (SMILES): Oc1[nH]c(Nc2cccc(C(Cl)C(F)(F)Cl)c2)nc2ncnc1-2
InChIKey: IKHHSQLCGHNGJW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 360.15, ALogP 3.87, HBA 5, HBD 3, PSA 86.72, QED 0.62
Compound (SMILES): CC(C)CNc1cc(NS(=O)(=O)c2cccc(-c3ccc(F)c(Cl)c3)c2)cc2c(Cl)[nH]nc12
InChIKey: KMRSSRLEQPRRBB-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 507.42, ALogP 6.54, HBA 4, HBD 3, PSA 86.88, QED 0.27
Compound (SMILES): O=S(=O)(Nc1cc(NCCc2ccccc2)c2[nH]nc(Cl)c2c1)c1ccc(Cl)cc1
InChIKey: GHYKPPIAOGBKBN-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 461.37, ALogP 5.33, HBA 4, HBD 3, PSA 86.88, QED 0.35
Compound (SMILES): CC(NC(=O)C(N)Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: FRARORKJJWBZPY-UHFFFAOYSA-N
Target: Solute carrier family 15 member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46059
Assay: Inhibition constant (Ki) for human intestinal peptide carrier
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 342.4, ALogP 1.72, HBA 4, HBD 3, PSA 101.65, QED 0.68
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(C)cc3)CC2)c1
InChIKey: LTPWRNUOYXUBGY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 353.47, ALogP 2.56, HBA 4, HBD 1, PSA 44.81, QED 0.87
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(F)cc3)CC2)c1
InChIKey: FUZCSYORSVGTRY-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki > 850 nM (pChEMBL 6.071000099182129)
Descriptors: MW 357.43, ALogP 2.39, HBA 4, HBD 1, PSA 44.81, QED 0.86
Compound (SMILES): CC(C)c1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: PJLLBNARZVLBBP-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 420.55, ALogP 7.02, HBA 1, HBD 1, PSA 37.3, QED 0.46
Compound (SMILES): CCc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: PAPUNTBXECRLNI-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 406.53, ALogP 6.46, HBA 1, HBD 1, PSA 37.3, QED 0.51
Compound (SMILES): Cc1cc(C)cc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)c1
InChIKey: KKVUNMOPDLOPLN-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 1051 nM (pChEMBL 5.980000019073486)
Descriptors: MW 406.53, ALogP 6.51, HBA 1, HBD 1, PSA 37.3, QED 0.49
Compound (SMILES): O=C(N/N=C/c1ccc(CC(=O)N2CCN(c3ccccc3F)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: JZTGJWGJDGVLHX-HNSNBQBZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 545.01, ALogP 4.99, HBA 5, HBD 2, PSA 85.24, QED 0.26
Compound (SMILES): OCCn1cnc2c(O)nc(Nc3cccc(C(F)(F)F)c3)nc21
InChIKey: HYRNWJJFRFEJQZ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 339.28, ALogP 2.29, HBA 7, HBD 3, PSA 96.09, QED 0.67
Compound (SMILES): C[C@@H]1[C@@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2Cc1ccc(Br)cc1
InChIKey: MCICXTYMNLLYEI-OREJSRFESA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity at Sigma receptor type 1, displacement of [3H](+)-pentazocine from guinea pig brain membranes
Measurement: Ki = 3.11 nM (pChEMBL 8.510000228881836)
Descriptors: MW 386.33, ALogP 4.88, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): Cc1nc2ccccc2n1Cc1ccc(Cl)cc1
InChIKey: WNAQOLSMVPFGTE-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 256.74, ALogP 4.05, HBA 2, HBD 0, PSA 17.82, QED 0.68
Compound (SMILES): CCCCC(CC)C1NC(=O)N(SC(Cl)(Cl)Cl)C1=O
InChIKey: VOGJJBHRUDVEFM-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Agonist activity at human TRPA1 channel expressed in CHO cells assessed as increase in intracellular calcium levels
Measurement: EC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 347.7, ALogP 4.1, HBA 3, HBD 1, PSA 49.41, QED 0.45
Compound (SMILES): O=S(=O)(Nc1ccc2[nH]nc(Cl)c2c1)c1ccc(Cl)cc1
InChIKey: IRKFPKAFVACHDI-UHFFFAOYSA-N
Target: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase (SINGLE PROTEIN), Escherichia coli O157:H7
UniProt: P0AF14
Assay: Inhibition of Escherichia coli S-adenosyl homocysteine/methylthioadenosine nucleosidase (MTA/SAH nucleosidase)
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 342.21, ALogP 3.67, HBA 3, HBD 2, PSA 74.85, QED 0.76
Compound (SMILES): Cc1ccccc1N1CCN(S(=O)(=O)CC23CCC(C[C@@H]2NC(=O)[C@@H](N)CCS(C)(=O)=O)C3(C)C)CC1
InChIKey: MWIASLNTAGRGGA-WVJGRJQASA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Antagonist activity at human OXTR expressed in CHO-K1 cells by PathHunter beta-arrestin assay
Measurement: IC50 = 4.62 nM (pChEMBL 8.34000015258789)
Descriptors: MW 554.78, ALogP 1.52, HBA 7, HBD 2, PSA 129.88, QED 0.47
Compound (SMILES): CC(C)S(=O)(=O)c1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: MLZMDDDWPQZYHY-FSJBWODESA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 357 nM (pChEMBL 6.449999809265137)
Descriptors: MW 430.91, ALogP 4.14, HBA 5, HBD 2, PSA 95.83, QED 0.47
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccc(Cl)cn3)CC2)c1
InChIKey: LCDNIOLBPDHUNV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 374.87, ALogP 2.3, HBA 5, HBD 1, PSA 57.7, QED 0.84
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cc(Cl)ccc3c1=O)CC2
InChIKey: DBFQXNNNIXMVKG-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 519.05, ALogP 4.86, HBA 7, HBD 0, PSA 59.83, QED 0.35
Compound (SMILES): CC(=O)OCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: HQGKWHKCTUTKFQ-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 515.19, ALogP 4.82, HBA 6, HBD 0, PSA 73.14, QED 0.44
Compound (SMILES): COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: ACMRUPCRSYINDG-SRZZPIQSSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro inhibitory activity against human glucagon receptor using [127I]-labeled glucagon
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 354.79, ALogP 3.97, HBA 4, HBD 2, PSA 70.92, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccc(Cl)cc3c1=O)CC2
InChIKey: RHHCJOJPWGOQQN-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 519.05, ALogP 4.86, HBA 7, HBD 0, PSA 59.83, QED 0.35
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3cccc(Cl)c3c1=O)CC2
InChIKey: KEJYYPIWXMGUOU-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 519.05, ALogP 4.86, HBA 7, HBD 0, PSA 59.83, QED 0.35
Compound (SMILES): Oc1[nH]c(Nc2cccc(CC(F)(F)F)c2)nc2ncnc1-2
InChIKey: LYMSMIVPXNLRNH-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 309.25, ALogP 2.86, HBA 5, HBD 3, PSA 86.72, QED 0.69
Compound (SMILES): Oc1[nH]c(Nc2cccc(C(F)F)c2)nc2ncnc1-2
InChIKey: JRLITVMWEMTPRW-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human alphaherpesvirus 1
UniProt: Q9QNF7
Assay: Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate donor
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 277.23, ALogP 2.69, HBA 5, HBD 3, PSA 86.72, QED 0.68
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC(c1ccccc1)c1ccccc1
InChIKey: VGFAMRABAXJUTN-GGXMVOPNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 625 nM (pChEMBL 6.199999809265137)
Descriptors: MW 514.67, ALogP 5.54, HBA 3, HBD 3, PSA 95.5, QED 0.3
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)Nc1ccncc1
InChIKey: GBABKPSGHJLCTJ-WIYYLYMNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 275 nM (pChEMBL 6.559999942779541)
Descriptors: MW 425.53, ALogP 3.66, HBA 4, HBD 3, PSA 108.39, QED 0.54
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(N(C)C)cc3)nc3ccccc3c1=O)CC2
InChIKey: HSFNWCVLEHOTNA-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 484.6, ALogP 4.21, HBA 7, HBD 0, PSA 59.83, QED 0.39
Compound (SMILES): CN(C)c1ccc(-c2nc3ccccc3c(=O)n2CCN2CCN(c3ncccn3)CC2)cc1
InChIKey: QHJJWDQVTVWIJJ-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 455.57, ALogP 2.74, HBA 8, HBD 0, PSA 70.39, QED 0.44
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc(C(C)C)cc3)nc3ccccc3c1=O)CC2
InChIKey: BVTJLRRZLUSCOP-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 483.61, ALogP 5.26, HBA 6, HBD 0, PSA 56.59, QED 0.36
Compound (SMILES): O=C(N/N=C/c1ccc(OCC(=O)N2CCc3ccccc3C2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: PFRVMXCRMWGHMT-WCMJOSRZSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 13.8 nM (pChEMBL 7.860000133514404)
Descriptors: MW 513.98, ALogP 4.93, HBA 5, HBD 2, PSA 91.23, QED 0.28
Compound (SMILES): COCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: NNOPFKWKYNNKLK-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 487.18, ALogP 4.9, HBA 5, HBD 0, PSA 56.07, QED 0.5
Compound (SMILES): CS(=O)(=O)c1ccccc1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2cccc(CN)c2)cc1
InChIKey: KYWBDNUTAGEEDQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 514.53, ALogP 4.67, HBA 6, HBD 2, PSA 107.08, QED 0.39
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2)n(-c2cccc(CN)c2)n1
InChIKey: WJIPVTTXLNWLTQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 460.56, ALogP 3.96, HBA 6, HBD 2, PSA 107.08, QED 0.45
Compound (SMILES): CCN(CC)C(=O)COc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: PIHQYWJPYQXPKD-VULFUBBASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 49.7 nM (pChEMBL 7.300000190734863)
Descriptors: MW 453.93, ALogP 4.21, HBA 5, HBD 2, PSA 91.23, QED 0.39
Compound (SMILES): CCN(CC)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(C#N)c2)c2ccccc12
InChIKey: DCHMKTYWVZBFDS-JVWAILMASA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 428.49, ALogP 3.59, HBA 5, HBD 2, PSA 105.79, QED 0.44
Compound (SMILES): CC(=O)NCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: AVLLBMJSRITQLF-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 514.21, ALogP 4.39, HBA 5, HBD 1, PSA 75.94, QED 0.53
Compound (SMILES): CC(NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(C)(C)C)(c1ccccc1)c1ccccc1
InChIKey: IHPHOLWJEHZAOF-VAVYLYDRSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 528.69, ALogP 5.71, HBA 3, HBD 3, PSA 95.5, QED 0.28
Compound (SMILES): CC(C)(C)[C@H](NC(=O)[C@H](CCCc1ccccc1)CC(=O)O)C(=O)NC1CCCC1
InChIKey: WVUNKWULDOXHJH-WIYYLYMNSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Ability to inhibit the matrix metalloprotease-3 by method of Knight et al using the fluorogenic peptide substrate.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 416.56, ALogP 3.69, HBA 3, HBD 3, PSA 95.5, QED 0.54
Compound (SMILES): COc1ccc(CCN(C)CCn2c(-c3ccc(N(C)C)cc3)nc3ccccc3c2=O)cc1OC
InChIKey: IERNEONMXXBPJS-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 486.62, ALogP 4.32, HBA 7, HBD 0, PSA 59.83, QED 0.33
Compound (SMILES): CC1(C)CC=C(c2ccc(C#N)cc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: MBSFTWQYXVUVSD-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.48, ALogP 5.77, HBA 2, HBD 1, PSA 61.09, QED 0.55
Compound (SMILES): CCN(CC)C(=O)c1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: DZKZGZRXLFKFRG-AFUMVMLFSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 35.4 nM (pChEMBL 7.449999809265137)
Descriptors: MW 423.9, ALogP 4.44, HBA 4, HBD 2, PSA 82, QED 0.45
Compound (SMILES): CCCC(=O)NC(Cc1ccc(O)cc1)C(O)NCCCNCCCCCCCCN
InChIKey: JTDSKKPKSNZTHK-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 436.64, ALogP 2.41, HBA 6, HBD 6, PSA 119.64, QED 0.15
Compound (SMILES): CC(C)(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)NCCCCCCCCNCCCN
InChIKey: FHUQJXVVSIBATN-UHFFFAOYSA-N
Target: Glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42261
Assay: Inhibition of the (-40 mV) current elicited by 100 uM glutamate by simultaneous co-application in xenopus oocytes injected with GluR1 flop RNA.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 448.65, ALogP 2.86, HBA 5, HBD 5, PSA 116.48, QED 0.25
Compound (SMILES): COc1ccc(C2=CCC(C)(C)c3ccc(C#Cc4ccc(C(=O)O)cc4)cc32)cc1
InChIKey: QBIIEQJCBVZFCR-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 408.5, ALogP 5.91, HBA 2, HBD 1, PSA 46.53, QED 0.55
Compound (SMILES): COc1cc2c(cc1OC)CN(CCn1c(-c3ccc4ccccc4c3)nc3ccccc3c1=O)CC2
InChIKey: TYAZKPZMWXPZFC-UHFFFAOYSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Mus musculus
UniProt: P06795
Assay: Inhibitory activity against P-glycoprotein (Pgp) using accumulation assay for Pgp expressing EMT6/AR1.0 cells.
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 491.59, ALogP 5.29, HBA 6, HBD 0, PSA 56.59, QED 0.32
Compound (SMILES): CCN(CC)C(=O)Cc1ccc(/C=N/NC(=O)c2ccc(O)c(Cl)c2)c2ccccc12
InChIKey: GEOISDOUNNJVEU-CVKSISIWSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 437.93, ALogP 4.37, HBA 4, HBD 2, PSA 82, QED 0.42
Compound (SMILES): CC(=O)NCCC(=O)N(C)c1ccc(Cl)c(COc2cccn3c(Br)c(C)nc23)c1Cl
InChIKey: NJOUHIUGAFKRTI-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 528.23, ALogP 4.78, HBA 5, HBD 1, PSA 75.94, QED 0.48
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CN)c3Cl)cccn2c1Br
InChIKey: KZIDOGNTOFRIQH-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: O70526
Assay: In vitro for inhibition of specific binding of [3H]BK (0.06 nM) to bradykinin receptor B2 in guinea pig ileum membrane preparations.
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 472.17, ALogP 4.21, HBA 5, HBD 1, PSA 72.86, QED 0.6
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3ccccc3S(C)(=O)=O)cc2F)n(-c2cccc(CN)c2)n1
InChIKey: QUWOWSNMEUHYIY-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human coagulation factor X
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 478.55, ALogP 4.1, HBA 6, HBD 2, PSA 107.08, QED 0.43
Compound (SMILES): COc1cccc(C(=O)NCCN2CCN(c3ccccc3Cl)CC2)c1
InChIKey: AZSNMHBBOOLVAC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards Dopamine receptor D3 of rat using [3H]spiroperidol as radioligand
Measurement: Ki = 146 nM (pChEMBL 6.840000152587891)
Descriptors: MW 373.88, ALogP 2.9, HBA 4, HBD 1, PSA 44.81, QED 0.85
Compound (SMILES): Cc1ccccc1C1=CCC(C)(C)c2ccc(C#Cc3ccc(C(=O)O)cc3)cc21
InChIKey: VHMFYEZAGYYIKJ-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 103 nM (pChEMBL 6.989999771118164)
Descriptors: MW 392.5, ALogP 6.21, HBA 1, HBD 1, PSA 37.3, QED 0.53
Compound (SMILES): CC1(C)CC=C(c2ccccc2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: LTHJFFPLLKIZTC-UHFFFAOYSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Ability to displace 3[H](all-E)-retinoic acid (5 nM) from alpha retinoic acid receptor (alpha RAR) using transactivation assay
Measurement: Kd = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 378.47, ALogP 5.9, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): O=C(N/N=C/c1ccc(CC(=O)N2CCN(Cc3ccccc3)CC2)c2ccccc12)c1ccc(O)c(Cl)c1
InChIKey: OXNFBAQEROAJOS-FMFFXOCNSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: In vitro binding affinity for recombinant human glucagon receptor (hGGR) in BHK cells
Measurement: IC50 = 9.2 nM (pChEMBL 8.039999961853027)
Descriptors: MW 541.05, ALogP 4.85, HBA 5, HBD 2, PSA 85.24, QED 0.26