lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(COCC)c1)C(=O)CCCC2
InChIKey: SITSOAKGHRDHAJ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 590.75, ALogP 6.4, HBA 8, HBD 1, PSA 116.32, QED 0.2
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CO)c1)C(=O)CCCC2
InChIKey: JBRKIZWDQQOPCK-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 562.69, ALogP 5.36, HBA 8, HBD 2, PSA 127.32, QED 0.26
Compound (SMILES): CCCCc1nc(Cl)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: KSOOVOZETWHNBV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30556
Assay: Displacement of 125I-labeled Sar1-Ile8-angiotensin II from human AT1 receptor incubated for 2 hrs by gamma counting analysis
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 542.06, ALogP 5.1, HBA 7, HBD 2, PSA 133.11, QED 0.29
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CC#N)c1)C(=O)CCCC2
InChIKey: PPKYHFHFSZRMQF-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 571.7, ALogP 5.93, HBA 8, HBD 1, PSA 130.88, QED 0.25
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OC[C@H]2CC(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: LLXPYVFZBAHOJD-AUZHYGGTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 275.42 nM (pChEMBL 6.559999942779541)
Descriptors: MW 950.61, ALogP 7.67, HBA 14, HBD 1, PSA 179.91, QED 0.16
Compound (SMILES): CCC1CN(C(=O)O[C@H]2[C@H](C)[C@@H](OC3O[C@H](C)C[C@H](N(C)C(C)C)[C@H]3O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]3N(CCc4ccc(Cl)cc4)C(=O)O[C@]3(C)[C@@H](CC)OC(=O)[C@@H]2C)C(=O)O1
InChIKey: ULCZAXFGWNUBFQ-QHVYRLIWSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 922.55, ALogP 7.03, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC[C@H]1COC(=O)N1C(=O)O[C@H]1[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]2(C)[C@@H](CC)OC(=O)[C@@H]1C
InChIKey: PZJHYOBXDHQHBK-XPVPJXBTSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 66.07 nM (pChEMBL 7.179999828338623)
Descriptors: MW 922.55, ALogP 7.03, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CC(C)OC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: IUKDYEARNZNKQU-ORYMAKSBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 36.31 nM (pChEMBL 7.440000057220459)
Descriptors: MW 908.53, ALogP 6.64, HBA 14, HBD 1, PSA 179.91, QED 0.2
Compound (SMILES): CCCCCCCCCCCCCC[C@]1(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CO1
InChIKey: FMDHVJHZLDKFHK-CIEUEKAESA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of carnitine palmitoyl transferase (CPT), assessed with isolated rat liver mitochondria
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 1033.97
Compound (SMILES): CCCc1nc(CC)c(C(=O)N(C)C)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: FCUQWHAINXOYOX-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 549.7, ALogP 5.22, HBA 7, HBD 1, PSA 110.33, QED 0.29
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(C)c1)C(=O)CCCC2
InChIKey: GUILESAVAVIDIH-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 546.69, ALogP 6.17, HBA 7, HBD 1, PSA 107.09, QED 0.26
Compound (SMILES): Cc1cc(C(C#N)c2ccc(Cl)cc2)c(Cl)cc1NC(=O)c1cc(I)cc(I)c1O
InChIKey: JMPFSEBWVLAJKM-UHFFFAOYSA-N
Target: NAD-dependent protein deacylase sirtuin-5, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NXA8
Assay: Inhibition of SIRT5 (unknown origin)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 663.08, ALogP 7.12, HBA 3, HBD 2, PSA 73.12, QED 0.29
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](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: LUFXWRGOFGFWQK-IUMIYALLSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 38.02 nM (pChEMBL 7.420000076293945)
Descriptors: MW 934.56, ALogP 7.18, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)O[C@H](C)[C@@H]2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: JUFQDIZGNPWYAW-LKRKPCTMSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki < 100 nM (pChEMBL 7)
Descriptors: MW 922.55, ALogP 7.03, HBA 14, HBD 1, PSA 179.91, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2C(=O)OCC2(C)C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: NFPLWIBRFHLKBO-IYNYSKGNSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 922.55, ALogP 7.03, HBA 14, HBD 1, PSA 179.91, QED 0.19
Compound (SMILES): CC(C)[C@@H](N)CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2
InChIKey: FJEFLHYWSUMBKN-GVWQBGCGSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from the dopamine transporter in rat caudate putamen
Measurement: Ki = 56.4 nM (pChEMBL 7.25)
Descriptors: MW 414.54, ALogP 5.05, HBA 3, HBD 1, PSA 38.49, QED 0.69
Compound (SMILES): CCCc1nc(CC)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: IIRPGRQYSBGVCA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 521.64, ALogP 4.62, HBA 7, HBD 2, PSA 133.11, QED 0.31
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C2CCOC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: KSANPGGGQSSGPS-GVUKSHIUSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 213.8 nM (pChEMBL 6.670000076293945)
Descriptors: MW 879.53, ALogP 6.24, HBA 13, HBD 1, PSA 159.6, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: MSFCVHNYIUKKJK-IKDQNBGBSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity was determined against human Luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 880.52, ALogP 6.09, HBA 13, HBD 1, PSA 162.84, QED 0.21
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: HYNCJXJSFTWOTF-CKRRCRIGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 114.82 nM (pChEMBL 6.940000057220459)
Descriptors: MW 894.5, ALogP 6.25, HBA 14, HBD 1, PSA 179.91, QED 0.21
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: TYSBLBWVIHFXHE-GRGHQODPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 1621.81 nM (pChEMBL 5.789999961853027)
Descriptors: MW 878.54, ALogP 6.9, HBA 12, HBD 1, PSA 153.61, QED 0.19
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)C2CCCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: GTBTUBUNSCBXGT-WEOVUBDSSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 877.56, ALogP 7.4, HBA 12, HBD 1, PSA 150.37, QED 0.17
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: LZWGDOIDWKLICE-SQSYKBIRSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 781.43, ALogP 5.66, HBA 11, HBD 2, PSA 144.3, QED 0.3
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCOC(=O)CN2CCCCC2=O)CC1
InChIKey: NJIMRYVDUQIHPS-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 403.52, ALogP 2.15, HBA 6, HBD 0, PSA 62.32, QED 0.62
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCNC2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: YSVQLALSGJMFMP-CKRRCRIGSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 2041.74 nM (pChEMBL 5.690000057220459)
Descriptors: MW 893.52, ALogP 5.83, HBA 13, HBD 2, PSA 182.71, QED 0.21
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](OC2O[C@H](C)C[C@H](N(C)C3CCCC3)[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: MASIMUDHAIYCMI-DEDQJDAQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 5.623 nM (pChEMBL 8.25)
Descriptors: MW 969.01, ALogP 7.83, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): O=C(CN1CCCCC1=O)NCCN1CCN(c2ccc(F)cc2OCC(F)(F)F)CC1
InChIKey: HJDROFKHSGSZLZ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 460.47, ALogP 2.02, HBA 5, HBD 1, PSA 65.12, QED 0.6
Compound (SMILES): CCCc1nc(Cl)c(C(N)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: XYHBLDIJAJYURE-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 528.03, ALogP 4.71, HBA 7, HBD 2, PSA 133.11, QED 0.32
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)cc1)C(=O)CCCC2
InChIKey: BZKRFADHPWYAAS-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 532.67, ALogP 5.87, HBA 7, HBD 1, PSA 107.09, QED 0.28
Compound (SMILES): O=C1CCCCN1
InChIKey: XUWHAWMETYGRKB-UHFFFAOYSA-N
Target: Peptidyl-prolyl cis-trans isomerase FKBP5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13451
Assay: Binding affinity to 15N-labeled FKBP51 (1 to 140 residues) (unknown origin) expressed in Escherichia coli OD2N by two-dimensional 1H/15N HSQC NMR spectroscopy
Measurement: Kd = 2800000 nM (pChEMBL 2.549999952316284)
Descriptors: MW 99.13, ALogP 0.29, HBA 1, HBD 1, PSA 29.1, QED 0.46
Compound (SMILES): CN1CCCC1=O
InChIKey: SECXISVLQFMRJM-UHFFFAOYSA-N
Target: Bromodomain-containing protein 4 (SINGLE PROTEIN), Homo sapiens
UniProt: O60885
Assay: Inhibition of GST-tagged BRD4 BD1 (49 to 170 residues) (unknown origin) using streptavidin-D2 biotinylated tetra-acetylated histone H4 peptide as substrate after 1.5 hrs by FRET assay
Measurement: IC50 = 2660000 nM (pChEMBL 2.5799999237060547)
Descriptors: MW 99.13, ALogP 0.24, HBA 1, HBD 0, PSA 20.31, QED 0.43
Compound (SMILES): CCCc1nc(CC)c(C(=O)NC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: HXVNENCEVFFGED-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 535.67, ALogP 4.88, HBA 7, HBD 2, PSA 119.12, QED 0.3
Compound (SMILES): O=C1CCCN1
InChIKey: HNJBEVLQSNELDL-UHFFFAOYSA-N
Target: Olfactory receptor 51E2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H255
Assay: Agonist activity at PSGR/OR51E2 (unknown origin) expressed in human Hana3A cells co-transfected with CRE-Luc by luciferase reporter gene assay
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 85.11, ALogP -0.1, HBA 1, HBD 1, PSA 29.1, QED 0.44
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(CN3CCC(C)(C)C3=O)c1)C(=O)CCCC2
InChIKey: MBQOXADHKNARRP-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 657.84, ALogP 6.62, HBA 8, HBD 1, PSA 127.4, QED 0.19
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](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: GTVMFQNCOSGPQH-PCIFNHOVSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 908.53, ALogP 6.64, HBA 14, HBD 1, PSA 179.91, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCN(C)C2=O)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: ZNYMQFMWFDSMNL-DTKBCVRPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 4677.35 nM (pChEMBL 5.329999923706055)
Descriptors: MW 907.54, ALogP 6.17, HBA 13, HBD 1, PSA 173.92, QED 0.21
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOC2C)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: SAYIDHXRRQULEO-QOTJYFATSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 894.54, ALogP 6.48, HBA 13, HBD 1, PSA 162.84, QED 0.2
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)N2CCOCC2)[C@H](C)[C@@H](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: XDIZKFSMPUGKFY-GRGHQODPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 894.54, ALogP 6.13, HBA 13, HBD 1, PSA 162.84, QED 0.21
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](OC2O[C@H](C)C[C@H](N(C)C(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@H]2N(CCc3ccc(Cl)cc3)C(=O)O[C@]12C
InChIKey: GTVMFQNCOSGPQH-FDVVEZPQSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 908.53, ALogP 6.64, HBA 14, HBD 1, PSA 179.91, QED 0.2
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](OC2O[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(F)c(Cl)c3)C(=O)O[C@]12C
InChIKey: XPNNHFRRFNZYAS-VOJQBVHPSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: In vitro binding affinity to human luteinizing hormone-releasing hormone (LHRH) receptor cloned in CHO cells
Measurement: Ki = 0.3311 nM (pChEMBL 9.479999542236328)
Descriptors: MW 938.53, ALogP 6.78, HBA 14, HBD 1, PSA 179.91, QED 0.18
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCCC2=O)CC1
InChIKey: XHBOWUOETHUEOP-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 416.57, ALogP 2.11, HBA 5, HBD 1, PSA 65.12, QED 0.7
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)CN2CCCCC2=O)CC1
InChIKey: KEQNBNIXVZSUDE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 388.51, ALogP 1.34, HBA 5, HBD 1, PSA 65.12, QED 0.68
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCNC(=O)CN2CCCCC2=O)CC1
InChIKey: IIRJWNCOXHFIBK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 8.7 nM (pChEMBL 8.0600004196167)
Descriptors: MW 402.54, ALogP 1.72, HBA 5, HBD 1, PSA 65.12, QED 0.72
Compound (SMILES): CCCc1nc(Cl)c(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: XLCKUSNCRBAKDZ-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 543.05, ALogP 5.4, HBA 8, HBD 1, PSA 116.32, QED 0.28
Compound (SMILES): CCCc1nc2c(n1Cc1ccc(-c3ccccc3S(=O)(=O)Nc3onc(C)c3C)c(F)c1)C(=O)CCCC2
InChIKey: WJGSUHRNYRVLRY-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 550.66, ALogP 6, HBA 7, HBD 1, PSA 107.09, QED 0.27
Compound (SMILES): CCCc1nc(Cl)c(C(C)=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)Nc2onc(C)c2C)cc1
InChIKey: HDRDIUYQWRKIFA-UHFFFAOYSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding affinity towards human ETA receptor expressed in CHO-K1 cells in the presence of 0.05 nM [125I]-labeled endothelin 1
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 527.05, ALogP 5.81, HBA 7, HBD 1, PSA 107.09, QED 0.28
Compound (SMILES): CCOC(=O)C1CCC(=O)N1CC(=O)NCCN1CCN(c2ccccc2OC(C)C)CC1
InChIKey: VRPBNMBLMZTHCA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor expressed in COS cell membranes
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 460.58, ALogP 1.27, HBA 7, HBD 1, PSA 91.42, QED 0.53
Compound (SMILES): CCN1CCN(C(CN2CCN(CC(C)C(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: RYDUDODXFYAIDL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 321 nM (pChEMBL 6.489999771118164)
Descriptors: MW 466.65, ALogP 3.64, HBA 5, HBD 0, PSA 30.03, QED 0.53
Compound (SMILES): O=C(CCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: AGKVFFJHDCPNSM-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonist activity against Histamine H3 receptor and represented as KB.
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 257.34, ALogP 2.09, HBA 2, HBD 2, PSA 57.78, QED 0.8
Compound (SMILES): O=C(CCc1ccccc1)NCCc1c[nH]cn1
InChIKey: CQNCXBNWAGVORD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonist activity against Histamine H3 receptor and represented as KB.
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 243.31, ALogP 1.7, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): O=C(CCC(c1ccccc1)c1ccccc1)NCCc1c[nH]cn1
InChIKey: MRTDXSGEVJTPED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonist activity against histamine H3 receptor and is represented as -log Ki.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 333.44, ALogP 3.68, HBA 2, HBD 2, PSA 57.78, QED 0.66
Compound (SMILES): Cc1cc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)on1
InChIKey: DHCYTSABKOYFHB-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibitory activity against 5-lipoxygenase in rat basophilic leukemia cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 313.44, ALogP 5.45, HBA 3, HBD 1, PSA 46.26, QED 0.8
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N)o2)cc(C(C)(C)C)c1O
InChIKey: OOVHHKGUYIOJJX-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 289.38, ALogP 3.62, HBA 5, HBD 2, PSA 85.17, QED 0.84
Compound (SMILES): C[C@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-YFKPBYRVSA-N
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 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
InChIKey: SOYKEARSMXGVTM-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity to histamine H1 receptor
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 274.8, ALogP 3.82, HBA 2, HBD 0, PSA 16.13, QED 0.82
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(c3ccccc3)CC2)CC1)C(=O)c1ccccc1
InChIKey: BBLLVWVCYKBQBL-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 2862 nM (pChEMBL 5.539999961853027)
Descriptors: MW 514.69, ALogP 4.83, HBA 5, HBD 0, PSA 30.03, QED 0.38
Compound (SMILES): CNC(=S)NS(=O)(=O)c1cc(CCNC(=O)c2cc(Cl)ccc2OC)ccc1OC
InChIKey: VXTKXGKPBOLHRY-UHFFFAOYSA-N
Target: Sulfonylurea receptor 2, Kir6.2 (PROTEIN COMPLEX), Homo sapiens
UniProt: Q14654
Assay: Inhibition of human SUR2A/Kir6.2 expressed in Xenopus oocytes
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 471.99, ALogP 2.11, HBA 6, HBD 3, PSA 105.76, QED 0.51
Compound (SMILES): O=C(Cc1ccccc1)NCCc1c[nH]cn1
InChIKey: NVQPCTZTCWXYIH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonist activity against Histamine H3 receptor and represented as KB.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 229.28, ALogP 1.31, HBA 2, HBD 2, PSA 57.78, QED 0.81
Compound (SMILES): C[C@@H](N)Cc1c[nH]cn1
InChIKey: XNQIOISZPFVUFG-RXMQYKEDSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Displacement of [3H]-histamine from human histamine H4 receptor expressed in Sf9 cells coexpressing RGS19, Galphai2, Gbeta1gamma2
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 125.17, ALogP 0.3, HBA 2, HBD 2, PSA 54.7, QED 0.6
Compound (SMILES): CNCCc1cnc[nH]1
InChIKey: PHSPJQZRQAJPPF-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Mus musculus
UniProt: P58406
Assay: Displacement of 3-([1,1,1-3H]methyl)-2-(4-{[3-(1-pyrrolidinyl)propyl]oxy}phenyl)-4(3H)-quinazolinone from mouse histamine H3 receptor expressed in HEK293 cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 125.17, ALogP 0.17, HBA 2, HBD 2, PSA 40.71, QED 0.6
Compound (SMILES): Cc1ncc(CCN)[nH]1
InChIKey: XDKYTXBAVJELDQ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human recombinant histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase activity assay
Measurement: EC50 = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): COc1cc(NC(C)CCCN)c2ncccc2c1
InChIKey: INDBQLZJXZLFIT-UHFFFAOYSA-N
Target: Thiosulfate sulfurtransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q16762
Assay: Inhibition of native rhodanese (unknown origin) assessed as reduction in rhodanese enzyme activity after 45 mins by Fe(SCN)3 dye based spectrometric analysis
Measurement: IC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 259.35, ALogP 2.78, HBA 4, HBD 2, PSA 60.17, QED 0.84
Compound (SMILES): O=[N+]([O-])c1ccc(O)c([N+](=O)[O-])c1
InChIKey: UFBJCMHMOXMLKC-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 = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 184.11, ALogP 1.21, HBA 5, HBD 1, PSA 106.51, QED 0.55
Compound (SMILES): CN1CCN(C(CN2CCN(CCC(=O)c3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: XJGAPXSPECFBHF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 438.59, ALogP 3, HBA 5, HBD 0, PSA 30.03, QED 0.59
Compound (SMILES): CN1CCN(C(CN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)CC1
InChIKey: GBSPIAIWKOVXMQ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 424.61, ALogP 3.36, HBA 4, HBD 0, PSA 12.96, QED 0.64
Compound (SMILES): CCCCCCCCCCCCCC[C@]1(C(=O)OC)CO1
InChIKey: RSSDZUNGAWCFPT-GOSISDBHSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of carnitine palmitoyl transferase (CPT), assessed with isolated rat liver mitochondria
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 298.47, ALogP 5.02, HBA 3, HBD 0, PSA 38.83, QED 0.26
Compound (SMILES): c1csc(-c2cn3c(n2)SCC3)c1
InChIKey: SSOPPFVENQERAP-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 208.31, ALogP 2.72, HBA 4, HBD 0, PSA 17.82, QED 0.72
Compound (SMILES): Cc1nc[nH]c1CCN
InChIKey: UGYXPZQILZRKJJ-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Agonist activity at human histamine H1 receptor expressed in Sf9 cells coexpressing RGS4 by steady-state GTPase assay
Measurement: EC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 125.17, ALogP 0.22, HBA 2, HBD 2, PSA 54.7, QED 0.59
Compound (SMILES): CSc1nnc(/C=C/c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: XYDNKMMWPPZSKC-CMDGGOBGSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 362.56, ALogP 5.73, HBA 5, HBD 1, PSA 46.01, QED 0.71
Compound (SMILES): CSc1nnc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)s1
InChIKey: CWBUUUHKRWGIGX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of recombinant human prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 336.53, ALogP 5.23, HBA 5, HBD 1, PSA 46.01, QED 0.76
Compound (SMILES): CC(CN1CCN(CC(c2ccc(Cl)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccc(Cl)cc1
InChIKey: WIPWYSHKEIYBJW-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 118 nM (pChEMBL 6.929999828338623)
Descriptors: MW 503.52, ALogP 4.42, HBA 5, HBD 0, PSA 30.03, QED 0.5
Compound (SMILES): O=P(O)(O)C(Cl)(Cl)P(=O)(O)O
InChIKey: ACSIXWWBWUQEHA-UHFFFAOYSA-N
Target: Type IV secretion-like conjugative transfer relaxase protein TraI (SINGLE PROTEIN), Escherichia coli (strain SMS-3-5 / SECEC)
UniProt: B1LRJ1
Assay: Inhibition of Escherichia coli F plasmid TraI relaxase Y16F mutant assessed as oriT ssDNA cleavage by competitive inhibition assay
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 244.89, ALogP 0.43, HBA 2, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): CCCCCCCCCCCCCCC1(C(=O)OC)CO1
InChIKey: RSSDZUNGAWCFPT-UHFFFAOYSA-N
Target: Carnitine palmitoyltransferase 1A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9MYX2
Assay: Compound was tested for its inhibitory activity against carnitine palmitoyl transferase-A (CPT-A)
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 298.47, ALogP 5.02, HBA 3, HBD 0, PSA 38.83, QED 0.26
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(N)s2)cc(C(C)(C)C)c1O
InChIKey: ZCHIJNKLPIPVGQ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 305.45, ALogP 4.09, HBA 5, HBD 2, PSA 72.03, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCC1(C(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)CO1
InChIKey: FMDHVJHZLDKFHK-IOXQRTBXSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of carnitine palmitoyl transferase (CPT), assessed with isolated rat liver mitochondria
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 1033.97
Compound (SMILES): CC(CN1CCN(CC(c2ccccc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1
InChIKey: NRCDDSSITXKKIP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 434.63, ALogP 3.11, HBA 5, HBD 0, PSA 30.03, QED 0.6
Compound (SMILES): C=C(C)C1Cc2c(ccc3c2OC2COc4cc(OC)c(OC)cc4C2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-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 = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): CSCC/N=C(\NC#N)NCCCc1c[nH]cn1
InChIKey: BUFLTNKXAJNCHK-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P47747
Assay: Evaluated for activity against Histamine H2 receptor in guinea pig atrium and represented pA2
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 266.37, ALogP 0.72, HBA 4, HBD 3, PSA 88.89, QED 0.22
Compound (SMILES): C/N=C(\S)NCCCCc1c[nH]cn1
InChIKey: HXRBAVXGYZUSED-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity to histamine H3 receptor (unknown origin)
Measurement: Kd = 100 nM (pChEMBL 7)
Descriptors: MW 212.32, ALogP 1.24, HBA 2, HBD 3, PSA 53.07, QED 0.3
Compound (SMILES): Cn1cnc(CCN)c1
InChIKey: FHQDWPCFSJMNCT-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 125.17, ALogP -0.08, HBA 3, HBD 1, PSA 43.84, QED 0.6
Compound (SMILES): CC(C)(C)c1cc(-c2nnc(S)n2N)cc(C(C)(C)C)c1O
InChIKey: GQGWDAKKWQKABA-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 > 32000 nM (pChEMBL 4.494999885559082)
Descriptors: MW 320.46, ALogP 3.25, HBA 6, HBD 3, PSA 76.96, QED 0.56
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1
InChIKey: KNHNIKFGCWUBOJ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 452.62, ALogP 3.25, HBA 5, HBD 0, PSA 30.03, QED 0.57
Compound (SMILES): CCCCCCCCCCCCCCC1(C(=O)O)CO1
InChIKey: FGIJQXGDQVNWKH-UHFFFAOYSA-N
Target: Carnitine palmitoyltransferase 1A (SINGLE PROTEIN), Sus scrofa
UniProt: Q9MYX2
Assay: Compound was tested for its inhibitory activity against carnitine palmitoyl transferase-A (CPT-A)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 284.44, ALogP 4.93, HBA 2, HBD 1, PSA 49.83, QED 0.36
Compound (SMILES): Cc1nc[nH]c1CSCCNC(=N)N[C@H](C)Cc1c[nH]cn1
InChIKey: JXJRIXGXPTZOCF-SNVBAGLBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonistic activity at histamine H3 receptor in rat cerebral cortex and is represented as Ki.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 321.45, ALogP 1.42, HBA 4, HBD 5, PSA 105.27, QED 0.29
Compound (SMILES): O=C(CCCc1c[nH]cn1)NCCc1c[nH]cn1
InChIKey: LZMLLTDNTHEXCT-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonist activity against histamine H3 receptor and is represented as -log Ki.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 247.3, ALogP 0.81, HBA 3, HBD 3, PSA 86.46, QED 0.68
Compound (SMILES): CCCCCCCCCCCCCC[C@]1(C(=O)O)CO1
InChIKey: FGIJQXGDQVNWKH-QGZVFWFLSA-N
Target: Carnitine O-palmitoyltransferase 1, liver isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32198
Assay: Inhibition of carnitine palmitoyl transferase (CPT), assessed with isolated rat liver mitochondria
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 284.44, ALogP 4.93, HBA 2, HBD 1, PSA 49.83, QED 0.36
Compound (SMILES): CC(CN1CCN(CC(c2ccc(F)cc2)N2CCN(C3CCCCC3)CC2)CC1)C(=O)c1ccccc1
InChIKey: OVTUWSVWDTXFTD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 520.74, ALogP 4.95, HBA 5, HBD 0, PSA 30.03, QED 0.44
Compound (SMILES): O=C(CCCCc1ccccc1)NCCc1c[nH]cn1
InChIKey: GOEGDYCOBRZBLH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonist activity against Histamine H3 receptor and represented as KB.
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 271.36, ALogP 2.48, HBA 2, HBD 2, PSA 57.78, QED 0.72
Compound (SMILES): O=C(O)Cc1cc(=O)oc2cc(Cl)ccc12
InChIKey: NXDDONCNRKVQOO-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 238.63, ALogP 2.07, HBA 3, HBD 1, PSA 67.51, QED 0.81
Compound (SMILES): COc1ccc2c(CCC(=O)O)cc(=O)oc2c1
InChIKey: PJAKWALPCHEXFH-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (noncompetitive inhibition type)
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 248.23, ALogP 1.82, HBA 4, HBD 1, PSA 76.74, QED 0.83
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4ccc(=O)c5ccccc54)c3)c2cc1OC
InChIKey: LKQLMGVBCLAGOJ-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 468.51, ALogP 4.21, HBA 7, HBD 2, PSA 93.81, QED 0.39
Compound (SMILES): CC(=O)Oc1ccc2c(CC(=O)O)cc(=O)oc2c1
InChIKey: JTZDWWIAFDWJJY-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (noncompetitive inhibition type)
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 262.22, ALogP 1.35, HBA 5, HBD 1, PSA 93.81, QED 0.51
Compound (SMILES): CNC(C)Cc1ccccc1
InChIKey: MYWUZJCMWCOHBA-UHFFFAOYSA-N
Target: Synaptic vesicular amine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q05940
Assay: Displacement of [3H]reserpine from human VMAT2 expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 149.24, ALogP 1.84, HBA 1, HBD 1, PSA 12.03, QED 0.69
Compound (SMILES): COc1cc2cc(CO)c(CO)c(-c3ccnc(-n4c(=O)ccc5ccccc54)c3)c2cc1OC
InChIKey: IQKXFSXPCZEULC-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of Phosphodiesterase 5 of guinea pig lung
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 468.51, ALogP 4.21, HBA 7, HBD 2, PSA 93.81, QED 0.39
Compound (SMILES): O=C(O)Cc1cc(=O)oc2ccccc12
InChIKey: PBCQXKZFPXBUSL-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 204.18, ALogP 1.42, HBA 3, HBD 1, PSA 67.51, QED 0.75
Compound (SMILES): Cc1cc(=O)oc2c(O)c(O)ccc12
InChIKey: NWQBYMPNIJXFNQ-UHFFFAOYSA-N
Target: Induced myeloid leukemia cell differentiation protein Mcl-1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q07820
Assay: Displacement of FAM-Bid peptide from recombinant N-terminal His6x-tagged human Mcl-1 expressed in Escherichia coli BL21 (DE3) incubated for 30 mins by fluorescence polarization assay
Measurement: Ki = 2110 nM (pChEMBL 5.679999828338623)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.49
Compound (SMILES): CN(C)CCCSC(=N)N
InChIKey: OLHQOJYVQUNWPL-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: In vitro binding affinity for histamine H3 receptor was determined in guinea-pig cerebral cortex using [3H](R)-alpha-methylhistamine
Measurement: Ki = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 161.27, ALogP 0.56, HBA 3, HBD 2, PSA 53.11, QED 0.36
Compound (SMILES): O=C(CCCc1ccccn1)NCCc1c[nH]cn1
InChIKey: RQYXBJUSBNZIRD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: Evaluated for antagonist activity against Histamine H3 receptor and represented as KB.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 258.32, ALogP 1.49, HBA 3, HBD 2, PSA 70.67, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2n[nH]c(O)n2)cc(C(C)(C)C)c1O
InChIKey: HBOGTAOUTUNXRN-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 315.42, ALogP 3.98, HBA 4, HBD 3, PSA 82.03, QED 0.78
Compound (SMILES): Cc1ccc(Cl)c(Nc2ccccc2C(=O)O)c1Cl
InChIKey: SBDNJUWAMKYJOX-UHFFFAOYSA-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 296.15, ALogP 4.74, HBA 2, HBD 2, PSA 49.33, QED 0.86
Compound (SMILES): CC(C)(C)c1cc(-c2n[nH]c(O)n2)cc(C(C)(C)C)c1O
InChIKey: RATUQWLTDDJCRS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of 5-lipoxygenase measured by the reduction of leukotriene B4 (LTB4) in intact basophilic rat leukemia cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.38, ALogP 3.48, HBA 4, HBD 3, PSA 82.03, QED 0.75
Compound (SMILES): CC(CN1CCN(CC(c2cccc(Cl)c2)N2CCN(C)CC2)CC1)C(=O)c1ccccc1
InChIKey: YHDSDSYGZUMRGB-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 336 nM (pChEMBL 6.46999979019165)
Descriptors: MW 469.07, ALogP 3.77, HBA 5, HBD 0, PSA 30.03, QED 0.55
Compound (SMILES): COc1ccc(C(=O)C(C)CN2CCN(CC(c3ccc(F)cc3)N3CCN(C)CC3)CC2)cc1
InChIKey: CKEIRBOFTQTRAE-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: In vitro ability to inhibit the binding of [125I]AGRP to the human Melanocortin 4 receptor
Measurement: IC50 = 2146 nM (pChEMBL 5.670000076293945)
Descriptors: MW 482.64, ALogP 3.26, HBA 6, HBD 0, PSA 39.26, QED 0.51
Compound (SMILES): O=C(O)Cc1cc(=O)oc2c1ccc1ccccc12
InChIKey: VATASCPGAABWET-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 254.24, ALogP 2.57, HBA 3, HBD 1, PSA 67.51, QED 0.56
Compound (SMILES): NC(=O)Cc1cc(=O)oc2cc(O)ccc12
InChIKey: YXBOCMCJTKIUAP-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Compound was tested for inhibitory concentration against rat lens aldose reductase (uncompetitive inhibition type)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 219.2, ALogP 0.53, HBA 4, HBD 2, PSA 93.53, QED 0.72
Compound (SMILES): O=C(O)Cc1cccc2ccccc12
InChIKey: PRPINYUDVPFIRX-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: Inhibition of crude aldose reductase of rat lens
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 186.21, ALogP 2.47, HBA 1, HBD 1, PSA 37.3, QED 0.78
Compound (SMILES): Cc1cc(=O)oc2cc(O)cc(O)c12
InChIKey: QNVWGEJMXOQQPM-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 192.17, ALogP 1.51, HBA 4, HBD 2, PSA 70.67, QED 0.62
Compound (SMILES): Cc1cc(=O)oc2cc(O)ccc12
InChIKey: HSHNITRMYYLLCV-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 176.17, ALogP 1.81, HBA 3, HBD 1, PSA 50.44, QED 0.62