lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1oc(-c2ccc(O)c(O)c2)cc2cc(O)cc(O)c12
InChIKey: NHFGEHLUROYMEB-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Human Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2524, AID2571]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 286.24, ALogP 2.28, HBA 6, HBD 4, PSA 111.13, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)c2ccc(C(C#N)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: SEXKJERBKVAFLC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 453.61, ALogP 4.04, HBA 6, HBD 0, PSA 73.64, QED 0.66
Compound (SMILES): CNC(=O)Cn1c2c(c3ccccc31)CCN(CCCCC13CCCc4cccc(c41)NC3=O)C2
InChIKey: WTHVGNDEIMLIHE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: In vitro binding affinity at human recombinant 5-hydroxytryptamine 1A receptor in mammalian cells using 3[H]8-OH-DPAT as the radioligand
Measurement: Ki = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 470.62, ALogP 4.14, HBA 4, HBD 2, PSA 66.37, QED 0.51
Compound (SMILES): C=C(c1ccc(S(=O)(=O)c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: OFTJLQGRWRVUFL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 439.62, ALogP 5.59, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): CC12CCC3C(C(=O)C=C4C=CCCC43C)C1CCC2=O
InChIKey: VHDOTNMSJDQVEE-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inactivation of Cytochrome P450 19A1 was obtained by Kitz-Wilson plot
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 284.4, ALogP 3.86, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: OFRZXTVGKKZWSO-UXHICEINSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 411.51, ALogP 3.7, HBA 5, HBD 0, PSA 53.73, QED 0.66
Compound (SMILES): CN1C(=O)c2[nH]c(-c3ccccc3)nc2N2CC3(CCCC3)N=C12
InChIKey: MDWHOEPXMJUVCL-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.38, ALogP 2.65, HBA 4, HBD 1, PSA 64.59, QED 0.88
Compound (SMILES): Oc1ccc2[nH]cc(CCCCN3CC=C(c4ccccc4)CC3)c2c1
InChIKey: HGEYJZMMUGWEOT-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 346.47, ALogP 4.99, HBA 2, HBD 2, PSA 39.26, QED 0.62
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-DTLZHJRJSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 = 124 nM (pChEMBL 6.909999847412109)
Descriptors: MW 1421.5
Compound (SMILES): C[C@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: BXPSHOXUOUAVOO-XLFZXRFMSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 1421.5
Compound (SMILES): CCc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: XYWPZLZWKITLIO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 354.43, ALogP 3.94, HBA 4, HBD 0, PSA 64.35, QED 0.71
Compound (SMILES): COc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: OIHJIUCRCIYZJQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 28300 nM (pChEMBL 4.550000190734863)
Descriptors: MW 356.4, ALogP 3.39, HBA 5, HBD 0, PSA 73.58, QED 0.72
Compound (SMILES): CC(C)Oc1cc(-c2ccccc2)c(-c2ccc(S(C)(=O)=O)cc2)c(=O)o1
InChIKey: ZCPKXKQZCABKRQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition against ovine Prostaglandin G/H synthase 2
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 384.45, ALogP 4.16, HBA 5, HBD 0, PSA 73.58, QED 0.66
Compound (SMILES): CCCCCCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: FXLGLJSHRHJAED-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 405.55, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.65
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccnc(C(N)=O)c3)cc2)c1
InChIKey: VSHBEBIVNLJTGI-OWOJBTEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 415.45, ALogP 2.28, HBA 5, HBD 5, PSA 155.18, QED 0.3
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccc(C(N)=O)cc3)cc2)c1
InChIKey: VTMNQCDKDGOLDD-OWOJBTEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 414.47, ALogP 2.89, HBA 4, HBD 5, PSA 142.29, QED 0.3
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-UOCTVQLESA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Mus musculus
UniProt: P41149
Assay: Effective concentration against mouse Melanocortin 5 receptor
Measurement: EC50 = 2220 nM (pChEMBL 5.650000095367432)
Descriptors: MW 1421.5
Compound (SMILES): C[C@@H]1NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CC(=O)NC(C(=O)NN[C@H](Cc2ccc(O)cc2)C(=O)C(=O)O)NC(=O)C(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: XEZOOYRFZJZPBS-AGAQULSSSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor; Partial agonist
Measurement: EC50 = 15900 nM (pChEMBL 4.800000190734863)
Descriptors: MW 1421.5
Compound (SMILES): CCCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: HZACXQZYXUGJMZ-CVEARBPZSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 363.47, ALogP 3.07, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccccn3)s2)c1
InChIKey: ISQVFVSYFBMAFK-ONEGZZNKSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 378.46, ALogP 3.24, HBA 5, HBD 4, PSA 112.09, QED 0.39
Compound (SMILES): CN(C)Cc1nc2c([nH]1)N1C(=N[C@@H]3CCC[C@@H]31)N(C)C2=O
InChIKey: WZMCNGMZEUXKFK-BDAKNGLRSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 288.36, ALogP 0.65, HBA 5, HBD 1, PSA 67.83, QED 0.87
Compound (SMILES): CCCOc1nsnc1C1=CCCN(C)C1
InChIKey: VGRPVZDIAOGCMM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity against rat hippocampus Muscarinic acetylcholine receptor M1 using [3H]pirenzepine (Pz) as radioligand
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 239.34, ALogP 2.05, HBA 5, HBD 0, PSA 38.25, QED 0.81
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CNC(=O)c2ccc(-c3ccc(S(N)(=O)=O)cc3)cc2)c1
InChIKey: XAEUEMYHIFFMBB-OWOJBTEDSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 450.52, ALogP 2.43, HBA 5, HBD 5, PSA 159.36, QED 0.28
Compound (SMILES): CN1C(=O)CC(=O)N(c2ccccc2)c2cc(Cl)ccc21
InChIKey: CXOXHMZGEKVPMT-UHFFFAOYSA-N
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 > 10000 nM (pChEMBL 5)
Descriptors: MW 300.75, ALogP 3.37, HBA 2, HBD 0, PSA 40.62, QED 0.76
Compound (SMILES): CC(C)[C@H](NC(=O)N(C)Cc1ccccn1)C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)N(C)Cc1ccccn1)C(C)C
InChIKey: QPVWMQXBTCSLCB-BYAJYZPISA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was evaluated for the inhibition of HIV protease
Measurement: IC50 > 1 nM (pChEMBL 9)
Descriptors: MW 795, ALogP 3.69, HBA 8, HBD 6, PSA 189.12, QED 0.08
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3[nH]ccc3c2C1
InChIKey: YCTBHVBIEDZWCH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 216 nM (pChEMBL 6.670000076293945)
Descriptors: MW 288.41, ALogP 4.29, HBA 1, HBD 1, PSA 19.03, QED 0.87
Compound (SMILES): COc1ccccc1N1CCN(CC2CN3C(=O)Nc4ccccc4C3=N2)CC1
InChIKey: ZAKQYSXDZKMEJJ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Compound is evaluated for binding affinity towards Alpha-2A adrenergic receptor using [3H]prazosin
Measurement: Ki = 547 nM (pChEMBL 6.260000228881836)
Descriptors: MW 391.48, ALogP 2.49, HBA 5, HBD 1, PSA 60.41, QED 0.87
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-CQSZACIVSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 856 nM (pChEMBL 6.070000171661377)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-IAGOWNOFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C1Nc2cccc3c2C1(CCCCN1CC=C(c2ccccc2)CC1)CCC3
InChIKey: JBQOYPLKTTXLSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Compound was evaluated for its ability to displace [3H]GR-113808 binding from 5-hydroxytryptamine 4 receptor in guinea pig striatum.
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 386.54, ALogP 5.17, HBA 2, HBD 1, PSA 32.34, QED 0.69
Compound (SMILES): O=C(O)Cc1ccc(CCNS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIKey: IULOBWFWYDMECP-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro thromboxane A2 antagonistic activity on aggregation of rabbit platelets induced by U-46,619 (4 uM)
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 353.83, ALogP 2.49, HBA 3, HBD 2, PSA 83.47, QED 0.8
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]cc(C=O)c3c2C1
InChIKey: DSEPKSLFXGYPIU-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of the radioligand [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 298.43, ALogP 3.96, HBA 2, HBD 1, PSA 36.1, QED 0.82
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccnc3)cc2)c1
InChIKey: UBSXOBOLHKXKMV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 374.44, ALogP 3.1, HBA 4, HBD 4, PSA 112.09, QED 0.29
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3c[nH]cn3)cc2)c1
InChIKey: RZYRJOMZMJXYOU-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki ~ 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 363.42, ALogP 2.43, HBA 4, HBD 5, PSA 127.88, QED 0.25
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(F)(F)F)c3c2C1
InChIKey: FNUVHMFBVOHLQV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 366.43, ALogP 4.89, HBA 2, HBD 1, PSA 36.1, QED 0.74
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2ccc(-c3cccc(C(N)=O)c3)cc2)c1
InChIKey: LGGSWURRUMPZNN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 416.48, ALogP 2.8, HBA 4, HBD 5, PSA 142.29, QED 0.22
Compound (SMILES): CCCN(CCC)C1CCc2cc(F)c3c(ccn3C)c2C1
InChIKey: VAATVGITWGBTOR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 1654 nM (pChEMBL 5.78000020980835)
Descriptors: MW 302.44, ALogP 4.3, HBA 2, HBD 0, PSA 8.17, QED 0.8
Compound (SMILES): Cc1ncc2c(c1O)COP(=O)(O)OC2
InChIKey: KCAJHODRYGNBSX-UHFFFAOYSA-N
Target: P2X purinoceptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P56373
Assay: The compound was evaluated for antagonist activity against recombinant rat P2X purinoceptor 3 (P2X2) 10 uM, expressed in Xenopus oocytes
Measurement: IC50 = 58300 nM (pChEMBL 4.230000019073486)
Descriptors: MW 231.14, ALogP 1.24, HBA 5, HBD 2, PSA 88.88, QED 0.65
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-DLBZAZTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin-1
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCCC[C@H]1CN1CCCC1
InChIKey: GHCCBWMZKJQGLS-HNNXBMFYSA-N
Target: Lethal factor (SINGLE PROTEIN), Bacillus anthracis
UniProt: P15917
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 355.31, ALogP 4.01, HBA 2, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2cc(F)c3[nH]cc(C=O)c3c2C1
InChIKey: ICOOOYKBBQSJND-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against Dopamine receptor D2 from CHO-K1 cells, using [3H]U-86,170 as the radioligand.
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 316.42, ALogP 4.1, HBA 2, HBD 1, PSA 36.1, QED 0.81
Compound (SMILES): CC(C)(C)NC[C@H](O)c1ccc(O)c(CO)c1
InChIKey: NDAUXUAQIAJITI-LBPRGKRZSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 1258.9 nM (pChEMBL 5.900000095367432)
Descriptors: MW 239.31, ALogP 1.31, HBA 4, HBD 4, PSA 72.72, QED 0.64
Compound (SMILES): Nc1ccccc1N
InChIKey: GEYOCULIXLDCMW-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 108.14, ALogP 0.85, HBA 2, HBD 2, PSA 52.04, QED 0.48
Compound (SMILES): N=C(N)c1ccc(O)c(CCCNC(=O)c2cc3ccc(Cl)cc3s2)c1
InChIKey: CQCFAZNDHSUIBD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro inhibition of trypsin.
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 387.89, ALogP 3.91, HBA 4, HBD 4, PSA 99.2, QED 0.29
Compound (SMILES): CN1C(=O)c2[nH]c(Cc3ccc(-c4ccccc4)cc3)nc2N2CC3(CCCC3)N=C12
InChIKey: ZOONDZXUMNNZKJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 411.51, ALogP 4.24, HBA 4, HBD 1, PSA 64.59, QED 0.7
Compound (SMILES): CN(C)CCOC(C)(c1ccccc1)c1ccccn1
InChIKey: HCFDWZZGGLSKEP-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 270.38, ALogP 2.92, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): O=C1N[C@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-SJORKVTESA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of stromelysin (Matrix metalloprotease-3)
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): O=C1N[C@@H](CS)C(=O)N(CC2CCCCC2)[C@H]1CC1CCCCC1
InChIKey: NTWPNMLRTBRVIB-IRXDYDNUSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of Matrix Metalloprotease-9
Measurement: IC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 352.54, ALogP 3.16, HBA 3, HBD 2, PSA 49.41, QED 0.75
Compound (SMILES): CSCC[C@@H]1NC(=O)[C@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CSSSSC[C@@H]3NC(=O)[C@@H]4CCCN4C(=O)[C@H](C(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](CSSSSC[C@@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C(=O)O)[C@@H](C)O)NC(=O)[C@@H]5CCCN5C(=O)[C@H](CC(N)=O)NC1=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CSSSSC[C@H](N)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N4)NC3=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H]1CSSSSC[C@H](NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCN=C(N)N)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N2
InChIKey: ZLKHOOSBNUOOBR-LXDMXSLBSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 5511.8
Compound (SMILES): CC(=O)NN[C@H]1CSSSSC[C@@H]2NC(=O)[C@@H]3CSSSSC[C@@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)C(N)=O)NC(=O)[C@H](Cc4ccc(O)cc4)NC(=O)[C@@H]4CSSSSC[C@H](NC(=O)[C@H](Cc5ccc(O)cc5)NC(=O)[C@H](CSSSSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc5c[nH]cn5)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](C(C)C)NC1=O)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N3)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC2=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)NN(Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N4
InChIKey: VXPXNPZGHGRGER-GVUQCVNKSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 4418.35
Compound (SMILES): CC(C)CCc1nc2c(n1Cc1ccccc1)C(=O)N(C)C1=N[C@@H]3CCC[C@@H]3N12
InChIKey: GFNWQHUTDMIXGV-MSOLQXFVSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 391.52, ALogP 3.7, HBA 5, HBD 0, PSA 53.73, QED 0.78
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43C)C1CCC2=O
InChIKey: SVDSXMKJDCDWLU-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inactivation of Cytochrome P450 19A1 was obtained by Kitz-Wilson plot
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 286.42, ALogP 4.09, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCC3C4CCCCC4=CC(=O)C3C1CCC2=O
InChIKey: YRRGNZGUKMXMKK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inactivation of Cytochrome P450 19A1 was obtained by Kitz-Wilson plot
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 272.39, ALogP 3.7, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): Cc1nc2c(n1Cc1ccccc1)N1CC3(CCCC3)N=C1N(C)C2=O
InChIKey: XHBWSWWRJPPKTF-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 349.44, ALogP 2.81, HBA 5, HBD 0, PSA 53.73, QED 0.84
Compound (SMILES): CN1C(=O)c2c(nc(Cc3ccccc3)n2Cc2cccnc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: VTSBKELYNFGGFW-MOPGFXCFSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Bos taurus
UniProt: Q28156
Assay: Evaluated for inhibitory activity against Phosphodiesterase 5 (PDE5) purified from bovine lung
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 412.5, ALogP 3.1, HBA 6, HBD 0, PSA 66.62, QED 0.66
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(CC(F)(F)F)c3c2C1
InChIKey: LKUMKJQSYINUSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A receptor from CHO-K1 cells, using [3H]8-OH-DPAT as the radioligand.
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 352.44, ALogP 5.25, HBA 1, HBD 1, PSA 19.03, QED 0.75
Compound (SMILES): CCCN(CCC)[C@H]1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-AWEZNQCLSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 1096 nM (pChEMBL 5.960000038146973)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NN)CSSSSC[C@H](C(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)C(N)=O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
InChIKey: OKOCHODOEYLAGS-IYYUMRKJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Mus musculus
UniProt: P56450
Assay: Effective concentration against mouse melanocortin MC4 receptor
Measurement: Kd = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 1437.72
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)C(N)=O)c3c2C1
InChIKey: YHKGAKFTSNNUIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity against 5-hydroxytryptamine 1D receptor beta expressed in CHO-K1 cells, using [3H]5-HT as the radioligand.
Measurement: Ki = 552 nM (pChEMBL 6.260000228881836)
Descriptors: MW 341.46, ALogP 2.82, HBA 3, HBD 2, PSA 79.19, QED 0.6
Compound (SMILES): COc1ccc([S+]([O-])c2ccc(C(C)N3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: YQGXZPSEAUHNIN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity against Muscarinic acetylcholine receptor M3
Measurement: Ki = 0.97 nM (pChEMBL 9.010000228881836)
Descriptors: MW 426.63, ALogP 4.87, HBA 4, HBD 0, PSA 38.77, QED 0.62
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2ccc3[nH]c(C#N)cc3c2C1
InChIKey: WDDZPZKGLZNGEH-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of bovine hippocampus.
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 295.43, ALogP 4.02, HBA 2, HBD 1, PSA 42.82, QED 0.91
Compound (SMILES): CCCN(CCC)C1CCc2ccc3[nH]cc(C(=O)c4ccccc4)c3c2C1
InChIKey: WYHYLXRVYVASMT-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity against Dopamine receptor D3 expressed in CHO-K1 cells, using [3H]spiperone as the radioligand.
Measurement: Ki = 108 nM (pChEMBL 6.96999979019165)
Descriptors: MW 374.53, ALogP 5.38, HBA 2, HBD 1, PSA 36.1, QED 0.56
Compound (SMILES): CN1C(=O)c2c(nc(C(F)(F)F)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: LHOSZRWWPIJINL-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 389.38, ALogP 3.13, HBA 5, HBD 0, PSA 53.73, QED 0.79
Compound (SMILES): CN1C(=O)c2c(nc(CC3CCCCC3)n2Cc2ccccc2)N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: PVDZNAVTENBGLF-UXHICEINSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 417.56, ALogP 4.24, HBA 5, HBD 0, PSA 53.73, QED 0.75
Compound (SMILES): C1=C(c2nc3ccccc3[nH]2)CCN(Cc2ccccc2)C1
InChIKey: WWKHLSANYDLDKY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 289.38, ALogP 3.85, HBA 2, HBD 1, PSA 31.92, QED 0.79
Compound (SMILES): CC12CCC3C(C(=O)C=C4CCCCC43CO)C1CCC2=O
InChIKey: NCWRHWYERRAYID-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Time dependent inactivation of Cytochrome P450 19A1 was obtained by Kitz-Wilson plot
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 302.41, ALogP 3.06, HBA 3, HBD 1, PSA 54.37, QED 0.81
Compound (SMILES): CN1C(=O)c2[nH]c(CC3CCCCC3)nc2N2C1=N[C@@H]1CCC[C@@H]12
InChIKey: ZOPIGCPZQTUMFC-OLZOCXBDSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 (unknown origin)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 327.43, ALogP 2.72, HBA 4, HBD 1, PSA 64.59, QED 0.91
Compound (SMILES): Clc1ccc(CN2CC=C(c3nc4cc(Cl)ccc4o3)CC2)cc1
InChIKey: OETFULLTUNJRQW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 359.26, ALogP 5.42, HBA 3, HBD 0, PSA 29.27, QED 0.62
Compound (SMILES): Clc1ccc2sc(C3=CCN(Cc4ccccc4)CC3)nc2c1
InChIKey: ZDICBICTFYTIFR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human dopamine receptor subtype hD4 expressed in HEK293 cells
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 340.88, ALogP 5.24, HBA 3, HBD 0, PSA 16.13, QED 0.65
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccc4ccccc4c3)cc2C(=O)NO)cc1
InChIKey: PCSKPZLQCNGMCY-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 553.64, ALogP 5.73, HBA 6, HBD 2, PSA 108.83, QED 0.19
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3cccc(C(F)(F)F)c3)cc2C(=O)NO)cc1
InChIKey: RMZUAMXVNUZHBB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 571.58, ALogP 5.6, HBA 6, HBD 2, PSA 108.83, QED 0.21
Compound (SMILES): CC(C)OC(=O)c1cn(Cc2c(F)cccc2F)c2sc(-c3ccc(NC(=O)C(C)C)cc3)c(CN(C)Cc3ccccc3)c2c1=O
InChIKey: RANJJVIMTOIWIN-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Ability of compound to inhibit [125I-Tyr5,DLeu6,NMeLeu7,Pro9-NEt]GnRH agonist binding to the rat Gonadotropin-releasing hormone receptor was evaluated
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 657.78, ALogP 7.85, HBA 7, HBD 1, PSA 80.64, QED 0.15
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3OC[C@H]21
InChIKey: YOILXOMTHPUMRG-TZMCWYRMSA-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 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 249.31, ALogP 1.94, HBA 4, HBD 1, PSA 41.93, QED 0.87
Compound (SMILES): C[C@H](Nc1cc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)ccn1)c1ccccc1
InChIKey: ZLQKJFNLHHGAQF-IBGZPJMESA-N
Target: Mitogen-activated protein kinase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: P45984
Assay: Inhibition of c-Jun N-terminal kinase 2-alpha 2
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 505.59, ALogP 6.81, HBA 5, HBD 2, PSA 54.77, QED 0.3
Compound (SMILES): CCCN1CCO[C@@H]2c3cc(O)ccc3CC[C@H]21
InChIKey: JCSREICEMHWFAY-HUUCEWRRSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Agonistic activity at DRD3 receptor
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 247.34, ALogP 2.49, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cn(C)nn4)nn23)no1
InChIKey: NZMJFRXKGUCYNP-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human gamma-aminobutyric-acid GABA-A receptor alpha-5-beta-3-gamma-2 expressed in L(tk-) cells 
Measurement: Ki = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4ccccn4)nn23)no1
InChIKey: YTGZSWOWFGVAFH-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 358.36, ALogP 3.21, HBA 8, HBD 0, PSA 91.23, QED 0.49
Compound (SMILES): C[C@H](Nc1nccc(-c2c(-c3cccc(C(F)(F)F)c3)nc(C3CCNCC3)n2C)n1)c1ccccc1
InChIKey: QICPQLFMWYQJGX-SFHVURJKSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 506.58, ALogP 6.2, HBA 6, HBD 2, PSA 67.66, QED 0.33
Compound (SMILES): Cc1cc(-c2nnc3c4ccccc4c(OCc4cnn(C)n4)nn23)no1
InChIKey: JNJUWXAKLRKXII-UHFFFAOYSA-N
Target: GABA-A receptor; alpha-5/beta-3/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P28472
Assay: Displacement of [3H]-Ro- 15-1788 from human GABA-A alpha-5-beta-3-gamma-2 receptor subunits expressed in Xenopus oocytes
Measurement: Ki = 0.87 nM (pChEMBL 9.0600004196167)
Descriptors: MW 362.35, ALogP 1.95, HBA 10, HBD 0, PSA 109.05, QED 0.48
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@@H]2C)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)CC3CC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)c(Cl)c3)C(=O)O[C@]12C
InChIKey: PJFKNTBUDOJUIM-KCRUJQDRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: In vitro binding affinity to rat luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 0.6761 nM (pChEMBL 9.170000076293945)
Descriptors: MW 954.98, ALogP 7.3, HBA 14, HBD 1, PSA 179.91, QED 0.17
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cccc2C(=O)NO)cc1
InChIKey: AINJYWXKBKRQSX-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.48, ALogP 2.91, HBA 6, HBD 2, PSA 108.83, QED 0.44
Compound (SMILES): N#Cc1cccc(-c2ccc3c(c2)C2(CCCCC2)C(=O)N3)c1
InChIKey: LCGYUHWSQNIRBE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 302.38, ALogP 4.38, HBA 2, HBD 1, PSA 52.89, QED 0.85
Compound (SMILES): Oc1ccc([C@@H]2Sc3ccc(O)cc3O[C@@H]2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: YFBBUNQHPDYKHQ-SXOMAYOGSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Potency in cellular transactivation assay utilizing HEK293 cells stably co-transfected with human estrogen receptor alpha and the alkaline phosphatase reporter gene.
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 463.6, ALogP 5.93, HBA 6, HBD 2, PSA 62.16, QED 0.47
Compound (SMILES): O=C(/C=C/c1ccc(Cl)c(Cl)c1)N[C@H]1CC[C@@H](CN2[C@@H]3CC[C@H]2C[C@H](c2c[nH]c4ccc(O)cc24)C3)CC1
InChIKey: DKMPNHJOVOVCMF-VSHVGKGISA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Binding affinity for 5-hydroxytryptamine 1E receptor was determined
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 552.55, ALogP 7.28, HBA 3, HBD 3, PSA 68.36, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(-c3ccccc3)cc2C(=O)NO)cc1
InChIKey: MWNWUYJAANVQLN-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 64 nM (pChEMBL 7.190000057220459)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): COc1ccc(N2CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 2A receptor from cloned Human membranes
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1I
InChIKey: XMYFNJCFYZLWBO-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 332.55, ALogP 1.17, HBA 3, HBD 2, PSA 86.18, QED 0.6
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1Br
InChIKey: YJUGISJKPREUNY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 285.55, ALogP 1.33, HBA 3, HBD 2, PSA 86.18, QED 0.76
Compound (SMILES): Nc1c(Cl)cc(S(N)(=O)=O)cc1Cl
InChIKey: DVZMRTJKNJKEGV-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 241.1, ALogP 1.22, HBA 3, HBD 2, PSA 86.18, QED 0.72
Compound (SMILES): Nc1c(F)cc(S(N)(=O)=O)cc1I
InChIKey: KDXNVSMWRXCNMY-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant determined against catalytic domain of human cloned carbonic anhydrase IX
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 316.09, ALogP 0.66, HBA 3, HBD 2, PSA 86.18, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C)cc(Br)cc2C(=O)NO)cc1
InChIKey: CZYVJSTWDMVAFM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 506.38, ALogP 3.68, HBA 6, HBD 2, PSA 108.83, QED 0.37
Compound (SMILES): CCOc1noc2c1CNCCC2
InChIKey: JGSYDDJSPMMTRM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M4 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 182.22, ALogP 1.11, HBA 4, HBD 1, PSA 47.29, QED 0.74
Compound (SMILES): C#CCOc1noc2c1CNCCC2
InChIKey: VBFXRCFWGDRJKA-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: In Vitro activity at the cloned Human Muscarinic acetylcholine receptor M4 determined by receptor selection and amplification technology (R-SAT)
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 192.22, ALogP 0.72, HBA 4, HBD 1, PSA 47.29, QED 0.7
Compound (SMILES): CNC(=O)c1ccc2c(c1)CCO[C@@H]2CCN1CCN(c2ccc(OC)cc2)CC1
InChIKey: UDLSEQDYARNKTL-HSZRJFAPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was tested for CNS binding affinity towards Dopamine receptor D2 from cloned Human membranes.
Measurement: Ki = 158 nM (pChEMBL 6.800000190734863)
Descriptors: MW 409.53, ALogP 2.88, HBA 5, HBD 1, PSA 54.04, QED 0.8
Compound (SMILES): COc1ccc(N2CCN(CC[C@H]3OCCc4cc(C(N)=O)ccc43)CC2)cc1
InChIKey: OCFFXDBBLHVFSW-JOCHJYFZSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: The compound was tested for CNS binding affinity towards 5-hydroxytryptamine 2A receptor from cloned Human membranes.
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 395.5, ALogP 2.62, HBA 5, HBD 1, PSA 68.03, QED 0.81
Compound (SMILES): CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2ccccc2-c2nnn[n-]2)cc1.[K+]
InChIKey: OXCMYAYHXIHQOA-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: In vitro ability to displace the specific binding of [125I]-A II from receptors in rat liver membrane(type 1 receptor)
Measurement: IC50 = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 422.92, ALogP 4.27, HBA 6, HBD 2, PSA 92.51, QED 0.44
Compound (SMILES): CO[C@@]1(NC(=O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(N)=O)CS[C@@H]21
InChIKey: WZOZEZRFJCJXNZ-ZBFHGGJFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at human DRD1 in an in vitro cell-based assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 427.46, ALogP 0.1, HBA 8, HBD 3, PSA 148.26, QED 0.41
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cnc2ccccc2n1
InChIKey: WKAAYYBBGYEZQQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Antagonistic activity of quinpirole stimulation of mitogenesis in human Dopamine receptor D3 transfected CHO cells
Measurement: IC50 = 26.9 nM (pChEMBL 7.570000171661377)
Descriptors: MW 458.39, ALogP 4.27, HBA 5, HBD 1, PSA 61.36, QED 0.54
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(I)cc1
InChIKey: UKOYDIULRIOVQF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Mitogenic stimulation or antagonism of 30 nM quinpirole-stimulated mitogenesis in CHO cells expressing human dopamine D2 receptor
Measurement: IC50 = 55.4 nM (pChEMBL 7.260000228881836)
Descriptors: MW 532.25, ALogP 4.93, HBA 3, HBD 1, PSA 35.58, QED 0.41
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: SGVBRIHFEULKBC-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 432.35, ALogP 4.19, HBA 4, HBD 0, PSA 43.86, QED 0.51
Compound (SMILES): CC1(C)OC(=O)Nc2ccc(-c3cccc(C#N)c3)cc21
InChIKey: HVXMMYUSBANZAI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonistic activity measures the ability to induce alkaline phosphatase in T47D human breast cancer cell line
Measurement: EC50 ~ 1000 nM (pChEMBL 6)
Descriptors: MW 278.31, ALogP 4.02, HBA 3, HBD 1, PSA 62.12, QED 0.86
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)C1c2ccccc2-c2ccccc21
InChIKey: LIOYKDHOQLNTTQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 480.44, ALogP 5.43, HBA 3, HBD 1, PSA 35.58, QED 0.48
Compound (SMILES): Cn1c(C#N)ccc1-c1ccc2c(c1)C1(CCCCC1)C(=O)N2
InChIKey: WMIPEGGWIZEEMY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Agonist activity at human PR expressed in human T47D cells assessed as stimulation of alkaline phosphatase
Measurement: EC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 305.38, ALogP 3.72, HBA 3, HBD 1, PSA 57.82, QED 0.87
Compound (SMILES): O=C(NCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc2c(c1)Cc1ccccc1-2
InChIKey: WPLCSVMMEFEPPZ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 199 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.44, ALogP 5.51, HBA 3, HBD 1, PSA 35.58, QED 0.37
Compound (SMILES): Cc1cc(C)c(N(C)S(=O)(=O)c2ccc(Sc3ccccc3)cc2)c(C(=O)NO)c1
InChIKey: RRSNDPJAXNKWJB-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 727 nM (pChEMBL 6.139999866485596)
Descriptors: MW 442.56, ALogP 4.4, HBA 5, HBD 2, PSA 86.71, QED 0.44
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCCN1CCN(c2cccc(Cl)c2Cl)CC1
InChIKey: HZMBQYFOWZCHKD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 446.38, ALogP 4.58, HBA 4, HBD 0, PSA 43.86, QED 0.46
Compound (SMILES): COC(c1cccc(OCc2ccc3ccccc3c2)c1)c1nccs1
InChIKey: XUMOXZBAIWUITO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase in human whole blood.
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 361.47, ALogP 5.61, HBA 4, HBD 0, PSA 31.35, QED 0.45
Compound (SMILES): c1ccc(SCCSc2ccccc2)cc1
InChIKey: MHCVYAFXPIMYRD-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 246.4, ALogP 4.57, HBA 2, HBD 0, PSA 0, QED 0.56
Compound (SMILES): COc1ccc2[nH]c3c(C)c4cc[n+](C)cc4c(C)c3c2c1.[I-]
InChIKey: UMHIZUSDRRRZIC-UHFFFAOYSA-N
Target: Small ubiquitin-related modifier 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P63165
Assay: PubChem BioAssay. Dose response confirmation of uHTS inhibitor hits of SUMO1-mediated protein-protein interactions using a fluorescence resonance energy transfer assay. (Class of assay: confirmatory) 
Measurement: IC50  9550 nM (pChEMBL 5.019999980926514)
Descriptors: MW 291.37, ALogP 3.92, HBA 1, HBD 1, PSA 28.9, QED 0.53
Compound (SMILES): O=c1[nH]c(=O)n([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)cc1/C=C/Br
InChIKey: GCQYYIHYQMVWLT-HQNLTJAPSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Varicella-zoster virus (strain Dumas) (HHV-3) (Human herpesvirus 3)
UniProt: P09250
Assay: Inhibition of VZV TK assessed as [methyl-3H]dThd phosphorylation
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 349.14, ALogP -1.49, HBA 7, HBD 4, PSA 124.78, QED 0.53
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccco2)cc1
InChIKey: CBKKHHSQVZVIBM-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 493.54, ALogP 4.17, HBA 7, HBD 2, PSA 121.97, QED 0.28
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)c2c(C(=O)NO)cc(C)cc2-c2ccccc2)cc1
InChIKey: MQDWBVIPJPRWIJ-UHFFFAOYSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: In vitro inhibition of TNF-alpha converting enzyme (TACE)
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 503.58, ALogP 4.58, HBA 6, HBD 2, PSA 108.83, QED 0.27
Compound (SMILES): O=C(NCCCN1CCN(c2ccccc2)CC1)C1c2ccccc2-c2ccccc21
InChIKey: SNZILXJFTMMHEQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity towards rat Dopamine receptor D3 in Sf9 cells expressing in recombinant baculovirus (Bv) using [125I]IABN as radioligand
Measurement: Ki = 84.5 nM (pChEMBL 7.070000171661377)
Descriptors: MW 411.55, ALogP 4.13, HBA 3, HBD 1, PSA 35.58, QED 0.62