lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CS(=O)(=O)Nc1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: KWJACKKGBNJDEP-VGOFRKELSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Human Protein kinase C beta 2
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 570.58, ALogP 2.62, HBA 10, HBD 6, PSA 199.56, QED 0.17
Compound (SMILES): CCCc1ccc(Nc2cc(O)nc(O)n2)cc1C
InChIKey: BKBQMDGKXQEVRZ-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 13803.84 nM (pChEMBL 4.860000133514404)
Descriptors: MW 259.31, ALogP 2.89, HBA 5, HBD 3, PSA 78.27, QED 0.79
Compound (SMILES): Oc1nc2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2c2ccccc2)C1
InChIKey: KMUYAJQKQQUKSQ-HBFSDRIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells
Measurement: Ki = 47.7 nM (pChEMBL 7.320000171661377)
Descriptors: MW 347.46, ALogP 4.67, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cccc(Cl)c1
InChIKey: YGMFWJRAPSYNFQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Concentration inhibiting rat liver dihydrofolate reductase. 
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 314.78, ALogP 2.48, HBA 6, HBD 2, PSA 93.95, QED 0.77
Compound (SMILES): CNc1cc2ncnc(Nc3cccc(Br)c3)c2cn1
InChIKey: SOVBDLAXFPZPCR-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal growth factor receptor autophosphorylation in A431 human epidermoid carcinoma cells
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.19, ALogP 3.57, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): Cc1ccc(Nc2cc(O)nc(O)n2)cc1
InChIKey: QKHUPPJBNXWLJB-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 217.23, ALogP 1.94, HBA 5, HBD 3, PSA 78.27, QED 0.72
Compound (SMILES): CN(C(=O)CCc1cccc(N=[N+]=[N-])c1)[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
InChIKey: VYKHPCNFHDHQTD-COQAPAFSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Inhibition constant for V1a receptor of rat liver membrane
Measurement: Ki = 0.27 nM (pChEMBL 9.569999694824219)
Descriptors: MW 1329.49
Compound (SMILES): CN1C(=O)C(c2ccccc2)(c2ccccc2)N=C1N
InChIKey: RNWLAFWLSSMCLN-UHFFFAOYSA-N
Target: Beta-secretase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5Z0
Assay: Inhibition of human BACE2 by FRET assay
Measurement: IC50 = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 265.32, ALogP 1.72, HBA 3, HBD 1, PSA 58.69, QED 0.9
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccccc1
InChIKey: VLGOZDDHGVMTHG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 280.33, ALogP 1.83, HBA 6, HBD 2, PSA 93.95, QED 0.76
Compound (SMILES): CCCc1cccc(Nc2cc(O)nc(O)n2)c1
InChIKey: NXUZJMJSGGDUHI-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition constant against Bacillus subtilis azp-12 DNA topoisomerase III (mutant enzyme).
Measurement: Ki = 14190.58 nM (pChEMBL 4.849999904632568)
Descriptors: MW 245.28, ALogP 2.58, HBA 5, HBD 3, PSA 78.27, QED 0.77
Compound (SMILES): CC(=O)N[C@@H]1[C@@H](N)CC(C(=O)O)=C[C@H]1OC1CCCC1
InChIKey: UZOVWFQVJCMDDP-YNEHKIRRSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus (A/Puerto Rico/8/1934(H1N1))
UniProt: P03468
Assay: Inhibition of neuraminidase of influenza A/PR/8/34(H1N1)
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 282.34, ALogP 0.56, HBA 4, HBD 3, PSA 101.65, QED 0.7
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2CCCc1ccccc1
InChIKey: XFTMPSNNVZPRHJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- citalopram binding to serotonin transporter of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 133 nM (pChEMBL 6.880000114440918)
Descriptors: MW 381.49, ALogP 4.57, HBA 3, HBD 0, PSA 29.54, QED 0.69
Compound (SMILES): Nc1nc(N)c2nc(CNc3cccc(Cl)c3)ccc2n1
InChIKey: UYTSDXNCTIAVMW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 300.75, ALogP 2.45, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): Oc1cc(Nc2cccc(CCl)c2)nc(O)n1
InChIKey: BSCDQRQTUBAGAT-UHFFFAOYSA-N
Target: DNA topoisomerase 3 (SINGLE PROTEIN), Bacillus subtilis (strain 168)
UniProt: P96583
Assay: Inhibition against Bacillus subtilis DNA topoisomerase III (wild type)
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 251.67, ALogP 2.37, HBA 5, HBD 3, PSA 78.27, QED 0.73
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)cc1Cl
InChIKey: HFLAIFUOYXPTMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)cc3Cl)ccc2n1
InChIKey: DMNKLTYJZVLTIU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccccc3)ccc2n1
InChIKey: SHGASZWNAPZHFB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 266.31, ALogP 1.8, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): COc1cccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: VUOWLRUPFRBDGR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): Nc1nc(N)c2nc(CSc3ccccc3)ccc2n1
InChIKey: DKLBFJLXPKVFCS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 283.36, ALogP 2.48, HBA 6, HBD 2, PSA 90.71, QED 0.72
Compound (SMILES): CC[C@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@@H]2CCCCN2C(=O)[C@H]2CCCCN2C1=O
InChIKey: ZJZVPGODNLHLEQ-FQABGADESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 779.98, ALogP 3.56, HBA 6, HBD 3, PSA 155.23, QED 0.35
Compound (SMILES): COC(=O)C1C(c2ccc(F)cc2)CC2CCC1N2CCCCCc1ccccc1
InChIKey: FZUMFPXNHOWEJA-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- citalopram binding to serotonin transporter of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 49.9 nM (pChEMBL 7.300000190734863)
Descriptors: MW 409.55, ALogP 5.35, HBA 3, HBD 0, PSA 29.54, QED 0.43
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)c(OC)c1
InChIKey: COJSGYVKBDTFAU-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1c(Cl)cccc1Cl
InChIKey: DNNXTJQYLQSKHE-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): NC(=O)O[C@@H]1Cc2ccccc2C1C1=C(O)[C@](Cc2ccccc2)(C[C@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CCOC2)N=C1
InChIKey: TXVHFDSHRAWPHE-BJGBKUJWSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease mutant was determined
Measurement: IC50 = 288 nM (pChEMBL 6.539999961853027)
Descriptors: MW 625.72, ALogP 4.55, HBA 8, HBD 4, PSA 152.7, QED 0.24
Compound (SMILES): COc1ccccc1NCc1ccc2nc(N)nc(N)c2n1
InChIKey: FNROHCXZBLVVQP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 296.33, ALogP 1.81, HBA 7, HBD 3, PSA 111.97, QED 0.67
Compound (SMILES): CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]2CCCCN2C(=O)[C@@H]2CCNCN2C1=O
InChIKey: WTETWKLTCVIOPR-PBKJTSCRSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 756.91, ALogP 0.71, HBA 8, HBD 6, PSA 204.73, QED 0.21
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1cc(Cl)ccc1Cl
InChIKey: MLHOJOGIBNGAAO-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)[C@H](CCCN)NC(=O)[C@H]2CCNCN2C1=O
InChIKey: YFKASIKGYHDNJC-WCVBITMESA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 744.94, ALogP 0.69, HBA 8, HBD 5, PSA 186.28, QED 0.25
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2Cc1ccccc1
InChIKey: DVAFIFWOFNIVEV-VPMXTDFASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- citalopram binding to serotonin transporter of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 4970 nM (pChEMBL 5.300000190734863)
Descriptors: MW 477.55, ALogP 5.67, HBA 4, HBD 0, PSA 38.77, QED 0.41
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1
InChIKey: BSHIEINVRLJMLH-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): CC(C)(C)C(=O)OCn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: QHZHJSWWHXUNNZ-PXDATVDWSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Human Protein kinase C beta 2
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 659.65, ALogP 3.45, HBA 14, HBD 5, PSA 223.29, QED 0.13
Compound (SMILES): Nc1nc(N)c2nc(CNc3cc(Cl)ccc3Cl)ccc2n1
InChIKey: NIOYPZTZXRUMAN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)cc1
InChIKey: ZLRJVNFLDHERMS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 546.61, ALogP 5.46, HBA 5, HBD 1, PSA 75.71, QED 0.22
Compound (SMILES): CCC(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
InChIKey: FSIRXIHZBIXHKT-MHTVFEQDSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Inhibitory activity against dihydrofolate reductase in Lactobacillus casei was determined (glutamate residue 2)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 467.49, ALogP 1.37, HBA 9, HBD 5, PSA 207.3, QED 0.29
Compound (SMILES): C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O[C@@H]6O[C@H](CO)[C@H](O[C@@H]7O[C@H](CO)C(O)[C@H](O[C@@H]8OC[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O[C@@H]7O[C@H](CO)[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O)[C@H](O)[C@H]8O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)C[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: UVYVLBIGDKGWPX-YCCXZQINSA-N
Target: Melanocortin receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P33032
Assay: DRUGMATRIX: Melanocortin MC5 radioligand binding (ligand: [125I] NDP-alpha-MSH)
Measurement: Ki = 3639 nM (pChEMBL 5.440000057220459)
Descriptors: MW 1229.32
Compound (SMILES): COc1cc2c(CCNC(C)=O)c[nH]c2cc1[N+](=O)[O-]
InChIKey: BCLGLBCJLIBAHF-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 14.6 nM (pChEMBL 7.840000152587891)
Descriptors: MW 277.28, ALogP 1.76, HBA 4, HBD 2, PSA 97.26, QED 0.64
Compound (SMILES): COc1ccc2[nH]c(I)c(CCNC(C)=O)c2c1[N+](=O)[O-]
InChIKey: SROIYDKZUFKGRY-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 19.2 nM (pChEMBL 7.71999979019165)
Descriptors: MW 403.18, ALogP 2.37, HBA 4, HBD 2, PSA 97.26, QED 0.46
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1[N+](=O)[O-]
InChIKey: LHPBCJINZHPYNA-UHFFFAOYSA-N
Target: Melatonin receptor type 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P48039
Assay: Inhibition of 2-[125I]iodomelatonin binding to human Melatonin receptor type 1A expressed in HEK293 cells
Measurement: Ki = 1060 nM (pChEMBL 5.96999979019165)
Descriptors: MW 277.28, ALogP 1.76, HBA 4, HBD 2, PSA 97.26, QED 0.64
Compound (SMILES): CCCCCn1cnc2c(S)nc(N)nc21
InChIKey: GKBUGVWFLBNNPA-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 237.33, ALogP 1.89, HBA 6, HBD 2, PSA 69.62, QED 0.48
Compound (SMILES): CNC(=O)c1ccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)cc1
InChIKey: AUFOWYXFFKBIDT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 589.64, ALogP 4.51, HBA 6, HBD 2, PSA 104.81, QED 0.2
Compound (SMILES): Nc1nc(N)c2nc(CCc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChIKey: LGFLRHWJJKLPCC-ZDUSSCGKSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Lactobacillus casei
UniProt: P00381
Assay: Concentration required to inhibit Lactobacillus casei derived Dihydrofolate reductase activity by 50%
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 439.43, ALogP 0.42, HBA 9, HBD 5, PSA 207.3, QED 0.31
Compound (SMILES): COc1ccc(N(C)Cc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: NZYUGDPIZKTBQD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)CCCc1cccs1
InChIKey: KVILLVKMWVCGRM-IUOOXIPFSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the presence of GTP
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 470.6, ALogP 3.03, HBA 9, HBD 3, PSA 114.19, QED 0.46
Compound (SMILES): COc1cc(NCc2ccc3nc(N)nc(N)c3n2)cc(OC)c1OC
InChIKey: ASYMVCBDRFSMND-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 356.39, ALogP 1.83, HBA 9, HBD 3, PSA 130.43, QED 0.61
Compound (SMILES): CC[C@@H](C)[C@H]1NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](Cc2ccccc2)N(C)C(=O)N2CCN(CC2)C(=O)[C@H]2CCCCN2C1=O
InChIKey: FFIPKNOYSOECEH-HRHQHYIOSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q00788
Assay: Inhibition of [3H]arginine vasopressin binding to rat kidney medulla Vasopressin V2 receptor
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 780.97, ALogP 2.92, HBA 6, HBD 3, PSA 158.47, QED 0.35
Compound (SMILES): CN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(Cl)c(Cl)c1
InChIKey: DIJUWZJIGDFPAA-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 349.23, ALogP 3.13, HBA 6, HBD 2, PSA 93.95, QED 0.75
Compound (SMILES): COc1ccc(NCc2ccc3nc(N)nc(N)c3n2)cc1OC
InChIKey: ONOFLDOKBQQVPB-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 326.36, ALogP 1.82, HBA 8, HBD 3, PSA 121.2, QED 0.65
Compound (SMILES): COc1ccc(OC)c(N(C)Cc2ccc3nc(N)nc(N)c3n2)c1
InChIKey: MBIDRNHTYNBDML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.39, ALogP 1.84, HBA 8, HBD 2, PSA 112.41, QED 0.72
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)CCc1ccccc1
InChIKey: CCBFWYRWDWBCOM-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 361.44, ALogP 4.27, HBA 3, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): O=C(Cc1ccc(OCc2ccccc2)cc1)N(O)Cc1ccccc1
InChIKey: DBHHGFYZYYREGP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 347.41, ALogP 4.23, HBA 3, HBD 1, PSA 49.77, QED 0.51
Compound (SMILES): Cn1nnnc1-c1cccc(O)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCC[C@H]2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: VQNBVFSWJQHISD-XMSQKQJNSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Human Protein kinase C beta 2
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 559.54, ALogP 2.44, HBA 12, HBD 5, PSA 196.99, QED 0.16
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-DYESRHJHSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of Protein kinase C gamma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NS(=O)(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: DCDVPUXSYIJFEH-IIBYNOLFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Human Protein kinase C beta 2
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 624.55, ALogP 3.51, HBA 10, HBD 6, PSA 199.56, QED 0.16
Compound (SMILES): Nc1nc(N)c2nc(CNc3ccc(Cl)c(Cl)c3)ccc2n1
InChIKey: YAMIFIPZNRDIHD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1cccc(-c2ccccc2)c1
InChIKey: DIRSMSWHIVFUOZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 532.58, ALogP 5.15, HBA 5, HBD 1, PSA 75.71, QED 0.23
Compound (SMILES): CC(C)c1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1
InChIKey: RTFXJXUUFKHDPX-XDSPWSPCSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Binding affinity at rat Adenosine A2A receptor
Measurement: Ki = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 480.57, ALogP 2.35, HBA 9, HBD 4, PSA 134.42, QED 0.4
Compound (SMILES): Cc1ccc(C(=O)N[C@@H]2[C@@H](O)[C@H](n3cnc4c(NC5CCCC5)ncnc43)O[C@@H]2CO)cc1F
InChIKey: YWYJHFQCWJKEAG-PDPLOHQNSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity at human Adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 773 nM (pChEMBL 6.110000133514404)
Descriptors: MW 470.51, ALogP 1.68, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): COC(=O)[C@@H]1C2CCC(C[C@@H]1OC(c1ccc(F)cc1)c1ccc(F)cc1)N2CCCc1ccccc1
InChIKey: AKRLDNUSUDYWEE-IZBVHTJASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]- citalopram binding to serotonin transporter of Cynomolgus monkey caudate-putamen
Measurement: IC50 = 19.7 nM (pChEMBL 7.710000038146973)
Descriptors: MW 505.61, ALogP 6.1, HBA 4, HBD 0, PSA 38.77, QED 0.33
Compound (SMILES): COc1ccc2c(c1OC)C(=O)c1ccccc1C2=O
InChIKey: AMKRBKSZCGCEJK-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 268.27, ALogP 2.48, HBA 4, HBD 0, PSA 52.6, QED 0.72
Compound (SMILES): O=C1c2ccccc2C(=O)c2c1ccc(O)c2O
InChIKey: RGCKGOZRHPZPFP-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.21, ALogP 1.87, HBA 4, HBD 2, PSA 74.6, QED 0.59
Compound (SMILES): O=C1c2ccccc2C(=O)c2ccccc21
InChIKey: RZVHIXYEVGDQDX-UHFFFAOYSA-N
Target: Dual specificity protein phosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: P28563
Assay: Inhibition of histidine-tagged mouse MKP1 catalytic domain expressed in human Hela cells
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 208.22, ALogP 2.46, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): COc1ccc(CCCC(=O)N(C)O)cc1
InChIKey: MPHTYZOUZHIPMH-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 223.27, ALogP 1.87, HBA 3, HBD 1, PSA 49.77, QED 0.61
Compound (SMILES): O=C(CCCc1cccs1)N[C@@H]1[C@@H](O)[C@H](n2cnc3c(NC4CCCC4)ncnc32)O[C@@H]1CO
InChIKey: SLQOCBSEBZMZGE-RWSUSOHTSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the presence of GTP
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 486.6, ALogP 2, HBA 10, HBD 4, PSA 134.42, QED 0.36
Compound (SMILES): CC(C(=O)N(O)CCc1ccccc1)c1cccc(OCc2ccccc2)c1
InChIKey: CNTDUNKOIYGMAY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 375.47, ALogP 4.83, HBA 3, HBD 1, PSA 49.77, QED 0.45
Compound (SMILES): CN(O)C(=O)Cc1ccc(OCc2cccc(Cl)c2)cc1
InChIKey: JCXGUOPPEAUVFZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 305.76, ALogP 3.31, HBA 3, HBD 1, PSA 49.77, QED 0.68
Compound (SMILES): O=C(N[C@@H]1CCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2NC(=O)C(F)(F)F)c(O)c1)c1ccc(O)cc1
InChIKey: ILEACBRDEQKZPX-IIBYNOLFSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibition of Human Protein kinase C beta 2
Measurement: IC50 = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 588.49, ALogP 3.75, HBA 9, HBD 6, PSA 182.49, QED 0.18
Compound (SMILES): Nc1nc(N)c2nc(CNc3c(Cl)cccc3Cl)ccc2n1
InChIKey: ZTWMSAMXGJCMLW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 335.2, ALogP 3.11, HBA 6, HBD 3, PSA 102.74, QED 0.68
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCCN)C(N)=O
InChIKey: LJNVNRGOILXPRJ-HKBLMNGLSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Agonist activity at tachykinin receptor 2 in the rat colon muscularis mucosae
Measurement: EC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 711.93, ALogP 0.94, HBA 8, HBD 7, PSA 214.61, QED 0.09
Compound (SMILES): CCN(CC)CCCNc1nccc2c(C)c3c(c(C)c12)c1cc(O)ccc1n3C
InChIKey: WSMYEMDZCLVLJH-UHFFFAOYSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibitory concentration against c-Kit D816V type expressed in recombinant baculovirus
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 404.56, ALogP 5.35, HBA 5, HBD 2, PSA 53.32, QED 0.41
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1CCCC[C@H]1C(=O)c1cccs1
InChIKey: KTJGALBVNCTAAQ-IMMHMDRLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the presence of GTP
Measurement: Ki = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 538.67, ALogP 3.69, HBA 10, HBD 3, PSA 131.26, QED 0.39
Compound (SMILES): CCOC(=O)CCCN(O)C(=O)CCCc1ccccc1
InChIKey: BTQJWNYKTAAGQX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 293.36, ALogP 2.57, HBA 4, HBD 1, PSA 66.84, QED 0.43
Compound (SMILES): O=C(/C=C/c1cnc2ccccc2c1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: WIWLEFDYNDBBIF-JXMROGBWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 533.57, ALogP 4.43, HBA 6, HBD 1, PSA 88.6, QED 0.19
Compound (SMILES): CC(c1ccccc1)N(O)C(=O)Cc1ccc(OCc2ccccc2)cc1
InChIKey: KIVFPBKYCHSFMG-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: In vitro inhibition of rat polymorphonuclear leukocyte 5-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 361.44, ALogP 4.79, HBA 3, HBD 1, PSA 49.77, QED 0.49
Compound (SMILES): O=C(NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1)c1ccc(-c2ccc(N3CCCC3=O)cc2)cc1
InChIKey: LQMXUNHATCSENV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 615.67, ALogP 5.28, HBA 6, HBD 1, PSA 96.02, QED 0.19
Compound (SMILES): Cc1nnc(-c2ccc(-c3ccc(C(=O)NCCCCN4CCc5ccc(OS(=O)(=O)C(F)(F)F)cc5C4)cc3)cc2)o1
InChIKey: OXRRNHYMIXLDFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 614.65, ALogP 5.51, HBA 8, HBD 1, PSA 114.63, QED 0.14
Compound (SMILES): CNC(=O)c1cccc(-c2ccc(C(=O)NCCCCN3CCc4ccc(OS(=O)(=O)C(F)(F)F)cc4C3)cc2)c1
InChIKey: OYCWFOLWJZRICL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 589.64, ALogP 4.51, HBA 6, HBD 2, PSA 104.81, QED 0.2
Compound (SMILES): CCn1c(=O)n([C@H]2CCN3[C@H](CCC[C@H]3c3ccccc3)C2)c2ccccc21
InChIKey: RTCXPSZQJKHURF-HKBOAZHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells
Measurement: Ki = 17.6 nM (pChEMBL 7.75)
Descriptors: MW 375.52, ALogP 4.75, HBA 4, HBD 0, PSA 30.17, QED 0.66
Compound (SMILES): CCCN(CCCCNC(=O)c1ccc(-c2ccccc2)cc1)C1CCc2c(cccc2OS(=O)(=O)C(F)(F)F)C1
InChIKey: ASINOPIKMGWLQS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 588.69, ALogP 6.36, HBA 5, HBD 1, PSA 75.71, QED 0.15
Compound (SMILES): O=C(N[C@@H](Cc1ccccc1)[C@@H](O)C[C@]1(Cc2ccccc2)N=CC(C2c3ccccc3C[C@H]2O)=C1O)O[C@H]1CCOC1
InChIKey: KJVZZFORYMMJSP-NITSMIEMSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease mutant was determined
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 582.7, ALogP 4.44, HBA 7, HBD 4, PSA 120.61, QED 0.28
Compound (SMILES): C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCC1
InChIKey: KXYIEHRCZNUBSU-ZGCBHORLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity at rat Adenosine A1 receptor in the presence of GTP
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 490.61, ALogP 3.46, HBA 8, HBD 3, PSA 114.19, QED 0.48
Compound (SMILES): O=C(/C=C/c1ccc2ccccc2n1)NCCCCN1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1
InChIKey: NNMGGNROJQCPDV-ZRDIBKRKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 533.57, ALogP 4.43, HBA 6, HBD 1, PSA 88.6, QED 0.19
Compound (SMILES): CCCOc1c(OC)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(=O)(=O)CCO
InChIKey: WXIDMVGKJBAEFP-OALUTQOASA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: Displacement of [3H]PAF from PAF receptor of human platelet membranes
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 510.61, ALogP 3.87, HBA 9, HBD 1, PSA 109.75, QED 0.45
Compound (SMILES): O=[N+]([O-])c1ccc2cn[nH]c2c1
InChIKey: ORZRMRUXSPNQQL-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 163.14, ALogP 1.47, HBA 3, HBD 1, PSA 71.82, QED 0.51
Compound (SMILES): COc1cccc(C2=C(c3cn(C)c4ccccc34)C(=O)NC2=O)c1
InChIKey: NQCRLEIXYKDVLE-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of PKCalpha
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 332.36, ALogP 2.75, HBA 4, HBD 1, PSA 60.33, QED 0.75
Compound (SMILES): Cc1cc(C(=O)NCCCCN2CCc3ccc(OS(=O)(=O)C(F)(F)F)cc3C2)ccc1-c1ccccc1
InChIKey: JTAWXZPSQGLYQG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement [125I]iodosulpiride from human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 546.61, ALogP 5.46, HBA 5, HBD 1, PSA 75.71, QED 0.22
Compound (SMILES): CCCCCC(=O)C(CCCC)c1oc(=O)c(CCCC)c(O)c1CCCC
InChIKey: SNSPVFCYLPZTRZ-UHFFFAOYSA-N
Target: Chymotrypsin-like elastase family member 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P00772
Assay: Inhibitory activity against porcine pancreatic elastase (PP elastase) expressed as inhibitory constant
Measurement: Ki = 69183.1 nM (pChEMBL 4.159999847412109)
Descriptors: MW 392.58, ALogP 6.45, HBA 4, HBD 1, PSA 67.51, QED 0.35
Compound (SMILES): Oc1nc2ccccc2n1[C@H]1CCN2[C@H](CCC[C@H]2C2CCCCC2)C1
InChIKey: YREGMDIGXZOSIF-HBFSDRIKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity for human opioid receptor mu 1 using [3H]- DAMGO as radioligand transfected into CHO cells
Measurement: Ki = 119 nM (pChEMBL 6.920000076293945)
Descriptors: MW 353.51, ALogP 4.88, HBA 4, HBD 1, PSA 41.29, QED 0.84
Compound (SMILES): CS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1
InChIKey: FPZPYMHOAMRFET-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 2
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.82, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.59
Compound (SMILES): CN(C)c1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: LLUUVZZXTDQWCM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 422.88, ALogP 4.67, HBA 3, HBD 1, PSA 63.4, QED 0.66
Compound (SMILES): CC(C)c1cc(I)cc(C(C)C)c1O
InChIKey: JMJHJCFWTNRPEI-UHFFFAOYSA-N
Target: GABA A receptor alpha-1/beta-1/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18505
Assay: Modulation of GABA-induced chloride currents in Xenopus laevis oocytes expressing human alpha-1-beta-1-gamma-2 GABA-A receptor subunits
Measurement: EC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 304.17, ALogP 4.24, HBA 1, HBD 1, PSA 20.23, QED 0.81
Compound (SMILES): COc1ccc2c(c1)C(=O)c1ccc(-c3nnn(C)n3)cc1S2(=O)=O
InChIKey: WLGHRWIMBHLODC-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against rat brain mitochondrial Monoamine oxidase B
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 356.36, ALogP 1.26, HBA 8, HBD 0, PSA 104.04, QED 0.53
Compound (SMILES): Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1F
InChIKey: IRTNTZQNMIEGDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 376.4, ALogP 5.15, HBA 2, HBD 0, PSA 34.14, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)cc2)cc1
InChIKey: HMKMEDJAHJBTLO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 363.36, ALogP 4.09, HBA 2, HBD 1, PSA 60.16, QED 0.76
Compound (SMILES): CCN(CC)C(=O)C(=O)c1c(-c2ccccc2)[nH]c2ccccc12
InChIKey: PAKUQEWBWBPVQY-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 320.39, ALogP 3.89, HBA 2, HBD 1, PSA 53.17, QED 0.57
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cn1
InChIKey: MKFHCOCWLKUAMC-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.4, ALogP 4.41, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)nc1
InChIKey: ABFBGNCEKVSSJD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 360.38, ALogP 3.65, HBA 3, HBD 1, PSA 73.05, QED 0.77
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)nc1
InChIKey: YNOSXIZNGZQQRP-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 359.4, ALogP 4.41, HBA 3, HBD 0, PSA 47.03, QED 0.7
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1C
InChIKey: QGGGJODXPMZGCO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 373.42, ALogP 4.56, HBA 2, HBD 1, PSA 60.16, QED 0.73
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(N)(=O)=O)cc2)cc1Cl
InChIKey: XSEGDVOAKVYGFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 16500 nM (pChEMBL 4.78000020980835)
Descriptors: MW 393.84, ALogP 4.91, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): NS(=O)(=O)c1ccc(-c2cc(F)c(F)cc2-c2ccc(F)c(Cl)c2)cc1
InChIKey: QZOXMKNWQZCVDE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 397.8, ALogP 4.74, HBA 2, HBD 1, PSA 60.16, QED 0.69
Compound (SMILES): Cc1cc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)ccc1Cl
InChIKey: SXRSLXYKFPVRRL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 392.85, ALogP 5.66, HBA 2, HBD 0, PSA 34.14, QED 0.58
Compound (SMILES): Cc1ccc(-c2cc(F)c(F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1C
InChIKey: XUKVJQAMNLZRMM-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against human recombinant prostaglandin G/H synthase 1.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 372.44, ALogP 5.32, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): O=C(CN1Cc2c(Cl)cccc2NC1=O)NO
InChIKey: OMZKWXAFDODBPH-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibition against angiotensin I converting enzyme
Measurement: IC50 = 90000 nM (pChEMBL 4.050000190734863)
Descriptors: MW 255.66, ALogP 1.19, HBA 3, HBD 3, PSA 81.67, QED 0.55
Compound (SMILES): COc1ccccc1N(C)Cc1ccc2nc(N)nc(N)c2n1
InChIKey: VLMGXHQHHQMEPY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 310.36, ALogP 1.83, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): C#CCN(Cc1ccc2nc(N)nc(N)c2n1)c1ccc(C(=O)C(F)(F)F)cc1
InChIKey: ZPVABTSOZGBWAC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibitory activity against rat liver dihydrofolate reductase.
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 400.36, ALogP 2.57, HBA 7, HBD 2, PSA 111.02, QED 0.5
Compound (SMILES): CC(C)Cc1ccc(C(C)C(=O)N(O)Cc2ccccc2)cc1
InChIKey: KFUBYWSSFRHYLT-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 311.43, ALogP 4.41, HBA 2, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): O=C(COc1ccccc1)N(O)CCc1ccccc1
InChIKey: KDFRARVIULRLLO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 271.32, ALogP 2.53, HBA 3, HBD 1, PSA 49.77, QED 0.65
Compound (SMILES): O=C(CCc1ccccc1)N(O)CCCc1ccccc1
InChIKey: ZTZZZGWUAYORTE-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.37, ALogP 3.47, HBA 2, HBD 1, PSA 40.54, QED 0.62
Compound (SMILES): CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)[O-])n2Cc1ccc(Cl)cc1.[Na+]
InChIKey: CBNCIYNCWVGEKJ-UHFFFAOYSA-M
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 472.09, ALogP 8.01, HBA 3, HBD 1, PSA 42.23, QED 0.35
Compound (SMILES): c1ccc2c(c1)[nH]c1c2ncc2[nH]c3ccccc3c21
InChIKey: UFTKNTUWDMJOIX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P47869
Assay: Binding affinity to human recombinant GABAA alpha2 receptor assessed as inhibition constant incubated for 1 hrs by liquid scintillation counting analysis
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 257.3, ALogP 4.35, HBA 1, HBD 2, PSA 44.47, QED 0.43
Compound (SMILES): CCCCS(=O)(=O)N[C@@H](Cc1ccc(OCCCCC2CCNCC2)cc1)C(=O)O
InChIKey: COKMIXFXJJXBQG-NRFANRHFSA-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 440.61, ALogP 2.95, HBA 5, HBD 3, PSA 104.73, QED 0.38
Compound (SMILES): O=C(CCOc1ccccc1)N(O)CCc1ccccc1
InChIKey: FSJLIVQSUPXSRP-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 285.34, ALogP 2.92, HBA 3, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): O=C(CCCCc1ccccc1)N(O)Cc1ccccc1
InChIKey: MXZUASJHVOWCLX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 283.37, ALogP 3.82, HBA 2, HBD 1, PSA 40.54, QED 0.48
Compound (SMILES): CN(O)C(=O)CCCCc1ccccc1
InChIKey: DFNLJBNQQOOMDL-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: In vitro inhibition of polymorphonuclear leukocyte derived human 5-lipoxygenase
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 207.27, ALogP 2.25, HBA 2, HBD 1, PSA 40.54, QED 0.46
Compound (SMILES): CN1CC[C@@]2(C)c3cc(OC(=O)Nc4ccccc4)ccc3N(C)C12
InChIKey: PBHFNBQPZCRWQP-IJHRGXPZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Anticholinesterase activity against human erythrocyte AChE
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 337.42, ALogP 3.67, HBA 4, HBD 1, PSA 44.81, QED 0.91
Compound (SMILES): Cn1cc(C(=O)C(=O)N[C@H]2CN3CCC2CC3)c2ccccc21
InChIKey: ZNAPADWWBWFMCQ-HNNXBMFYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 311.38, ALogP 1.57, HBA 4, HBD 1, PSA 54.34, QED 0.69
Compound (SMILES): CCCOc1ccc2sc3cc(-c4nnc(C)o4)ccc3c(=O)c2c1
InChIKey: NVMMXPUWLPYMLK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibitory activity against rat brain mitochondrial Monoamine oxidase B
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 352.42, ALogP 4.56, HBA 6, HBD 0, PSA 65.22, QED 0.5
Compound (SMILES): COc1ccc2c(c(CCNC(C)=O)cn2C)c1[N+](=O)[O-]
InChIKey: USKJEFUUVUZOGP-UHFFFAOYSA-N
Target: Ribosyldihydronicotinamide dehydrogenase [quinone] (SINGLE PROTEIN), Homo sapiens
UniProt: P16083
Assay: Inhibition of 2-[125I]iodomelatonin binding to Melatonin receptor 3 (MT3) of Syrian hamster brain membrane
Measurement: Ki = 0.31 nM (pChEMBL 9.510000228881836)
Descriptors: MW 291.31, ALogP 1.77, HBA 5, HBD 1, PSA 86.4, QED 0.67
Compound (SMILES): CC(C)c1cc(CN(C)C)cc(C(C)C)c1O
InChIKey: DEYFSRVIHDNQHT-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibition of human GR
Measurement: IC50 = 79300 nM (pChEMBL 4.099999904632568)
Descriptors: MW 235.37, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.86