lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=C(C=O)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: MEFFELURXRIWBN-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02714
Assay: In vitro ability to inhibit the binding of [125I]alpha-bungarotoxin to Nicotinic acetylcholine receptor on membranes prepared from the electric organs of Torpedo californica
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.46, ALogP 2.18, HBA 10, HBD 0, PSA 134.17, QED 0.21
Compound (SMILES): N#Cc1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: LBVIZFWUIQSZHP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2/cyclin A (PROTEIN COMPLEX), Homo sapiens
UniProt: P20248
Assay: Inhibition of CDK2/Cyclin A (unknown origin)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 273.3, ALogP 3.2, HBA 2, HBD 2, PSA 68.68, QED 0.66
Compound (SMILES): C=C(C)[C@@H]1Cc2oc(cc2C(=O)OC)[C@@H]2O[C@@]2(C)C[C@@H]2C=C(C(=O)O2)[C@@H](OC(C)=O)C1
InChIKey: WJKBXPONHMNWTM-JRQYWZTFSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 91201.08 nM (pChEMBL 4.039999961853027)
Descriptors: MW 430.45, ALogP 3.21, HBA 8, HBD 0, PSA 104.57, QED 0.31
Compound (SMILES): C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: YZHFJOLZJGYJEL-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 2089.3 nM (pChEMBL 5.679999828338623)
Descriptors: MW 476.48, ALogP 1.98, HBA 10, HBD 1, PSA 137.33, QED 0.3
Compound (SMILES): C=C(C)[C@@H]1Cc2oc(cc2CO)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]3(O[C@H]23)[C@@H](OC(C)=O)C1
InChIKey: HRWQXDZVHNBGAU-QEZNSZSOSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 44668.36 nM (pChEMBL 4.349999904632568)
Descriptors: MW 418.44, ALogP 2.13, HBA 8, HBD 1, PSA 111.03, QED 0.45
Compound (SMILES): CC(=O)O[C@H]1C[C@H](C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@H]2OC(=O)[C@@]13O[C@H]23
InChIKey: FXDXTJXKPXLNSW-YPXXXPCLSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 476.48, ALogP 2.22, HBA 10, HBD 0, PSA 129.63, QED 0.36
Compound (SMILES): C=C(C=O)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: MEFFELURXRIWBN-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro ability to inhibit the binding of [125I]alpha-bungarotoxin to Nicotinic acetylcholine receptor on membranes prepared from the electric organs of Torpedo californica
Measurement: EC50 = 2884.03 nM (pChEMBL 5.539999961853027)
Descriptors: MW 474.46, ALogP 2.18, HBA 10, HBD 0, PSA 134.17, QED 0.21
Compound (SMILES): C=C(CO)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1O)OC3=O
InChIKey: VYEIAQHPZWBDHX-NAXQBTESSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 81283.05 nM (pChEMBL 4.090000152587891)
Descriptors: MW 434.44, ALogP 1.4, HBA 9, HBD 2, PSA 131.26, QED 0.41
Compound (SMILES): C=C(CO)[C@H]1C[C@H](O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: JHGPMYNXJUTSNA-UZSUROCWSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 25703.96 nM (pChEMBL 4.590000152587891)
Descriptors: MW 434.44, ALogP 1.4, HBA 9, HBD 2, PSA 131.26, QED 0.41
Compound (SMILES): CC(=O)O[C@H]1C[C@H](C2(C)CO2)[C@@H](OC(C)=O)c2oc(cc2C)[C@@H]2O[C@@]2(C)C[C@@H]2C=C1C(=O)O2
InChIKey: ZKPQWDXTJKFKDU-SZTWMKIDSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 12022.64 nM (pChEMBL 4.920000076293945)
Descriptors: MW 460.48, ALogP 3, HBA 9, HBD 0, PSA 117.1, QED 0.38
Compound (SMILES): C=C(C(=O)OC)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O
InChIKey: DORQEQXBYZYXMV-PNCPNADGSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 7413.1 nM (pChEMBL 5.130000114440918)
Descriptors: MW 488.49, ALogP 2.94, HBA 10, HBD 0, PSA 130.87, QED 0.27
Compound (SMILES): C=C(C)[C@H]1C[C@H](OC(C)=O)C2=C[C@@H](C[C@]3(C)O[C@H]3c3cc(C)c(o3)[C@@H]1OC(C)=O)OC2=O
InChIKey: BSRQZDCQSDYEKJ-SQDRVSCESA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro inhibition of [125I]alpha-bungarotoxin binding to nicotinic acetylcholine receptor of Torpedo californica electric organ membranes
Measurement: EC50 = 14454.4 nM (pChEMBL 4.840000152587891)
Descriptors: MW 444.48, ALogP 3.79, HBA 8, HBD 0, PSA 104.57, QED 0.3
Compound (SMILES): C=C(C=O)[C@H]1C[C@H](OC(C)=O)[C@@]23O[C@@H]2[C@@H](C[C@]2(C)O[C@H]2c2cc(C)c(o2)[C@@H]1OC(C)=O)OC3=O
InChIKey: MEFFELURXRIWBN-CHICZLJJSA-N
Target: Acetylcholine receptor (PROTEIN COMPLEX), Torpedo californica
UniProt: P02712
Assay: In vitro ability to inhibit the binding of [125I]alpha-bungarotoxin to Nicotinic acetylcholine receptor on membranes prepared from the electric organs of Torpedo californica
Measurement: EC50 = 9332.54 nM (pChEMBL 5.03000020980835)
Descriptors: MW 474.46, ALogP 2.18, HBA 10, HBD 0, PSA 134.17, QED 0.21
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: LQOLIRLGBULYKD-JKIFEVAISA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human MC3R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 435.89, ALogP 2.55, HBA 6, HBD 2, PSA 112.74, QED 0.71
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C=C[C@@H](O)[C@H]1O
InChIKey: RQPALADHFYHEHK-JKMUOGBPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibition of recombinant human AHCY using SAH as substrate assessed as formation of homocysteine after 10 mins
Measurement: IC50 = 4125 nM (pChEMBL 5.380000114440918)
Descriptors: MW 233.23, ALogP -0.76, HBA 7, HBD 3, PSA 110.08, QED 0.56
Compound (SMILES): CCCCCCCCCCCCCCC[C@@]1(O)C[N+](C)(C)C[C@@H](CC(=O)[O-])O1
InChIKey: SPDGRWIGMIHIAC-GGAORHGYSA-N
Target: Carnitine O-palmitoyltransferase 2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P23786
Assay: Competitive inhibition of CPT2
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 399.62, ALogP 3.77, HBA 4, HBD 1, PSA 69.59, QED 0.32
Compound (SMILES): CC(C)CC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)[C@@H](O)CC(=O)O)C(C)C)C(C)C
InChIKey: FAXGPCHRFPCXOO-LXTPJMTPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibitory activity against human plasma renin at pH 7.4
Measurement: IC50 = 41000 nM (pChEMBL 4.389999866485596)
Descriptors: MW 685.9, ALogP 1.47, HBA 8, HBD 8, PSA 223.26, QED 0.08
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC3(O)CCCC3)nc21
InChIKey: LPAMCBPWGRTOCP-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards adenosine A3 receptor expressed in HEK293 cells versus [125I]AB-MECA
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.39, ALogP 2.41, HBA 6, HBD 2, PSA 89.85, QED 0.66
Compound (SMILES): C[C@H]1CN(CC[C@H](O)C2CCCCC2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: LVVHEFJXPXAUDD-BULFRSBZSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards delta-opioid receptor by displacement of [3H]DADL in rat brain homogenates
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 345.53, ALogP 4.32, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): c1ccc(CSc2nc3ccccc3[nH]2)nc1
InChIKey: PLITYYGQMDTHMM-UHFFFAOYSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: Inhibition of CYP2C9 in human liver microsomes using diclofenac as substrate preincubated for 5 mins by LC-MS/MS analysis
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 241.32, ALogP 3.25, HBA 3, HBD 1, PSA 41.57, QED 0.72
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: UGRNVLGKAGREKS-GCXDCGAKSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Binding affinity against S-adenosyl-homocysteine hydrolase
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 265.27, ALogP -1.32, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O
InChIKey: YFAGHNZHGGCZAX-JKIFEVAISA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 470.33, ALogP 3.2, HBA 6, HBD 2, PSA 112.74, QED 0.66
Compound (SMILES): OC[C@H]1O[C@@H](S[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O
InChIKey: SYKYBMOFPMXDRQ-ZFDCCPEWSA-N
Target: Galectin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09382
Assay: Binding affinity to galectin 1 at 20 degC by fluorescence polarization assay
Measurement: Kd = 78000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 358.37, ALogP -4.68, HBA 11, HBD 8, PSA 180.3, QED 0.24
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1
InChIKey: SNPPWIUOZRMYNY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChIKey: AUVVAXYIELKVAI-CKBKHPSWSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at human HRH1 in an in vitro cell-based assay measured by fluorescent imaging plate reader
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 480.65, ALogP 4.94, HBA 6, HBD 1, PSA 52.19, QED 0.61
Compound (SMILES): C=C1C[C@H](C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: XYMDPKIGECPIII-ZKYQVNSYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 339.27, ALogP 4.94, HBA 2, HBD 1, PSA 29.46, QED 0.79
Compound (SMILES): CCCN(CCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: DUEPDEGQJUXNFY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 442.6, ALogP 4.2, HBA 5, HBD 0, PSA 59.08, QED 0.42
Compound (SMILES): NS(=O)(=O)c1ccc(C(=O)NCC(=O)O)cc1
InChIKey: UEFOOXBQBNWTDR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Dissociation constant was determined against human carbonic anhydrase II at 37 degree Centigrade in experiment 2
Measurement: Kd = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 258.25, ALogP -0.85, HBA 4, HBD 3, PSA 126.56, QED 0.65
Compound (SMILES): C=C1CC[C@@H](Br)C(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-MLGOLLRUSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity was determined for human glucocorticoid receptor(hGR).
Measurement: Ki = 2465 nM (pChEMBL 5.610000133514404)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): C[C@H](CC(=O)O)NC(=O)CN1CCC[C@@H](CCC2CCNCC2)C1=O
InChIKey: SFFMYDBKYYBJRY-HIFRSBDPSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Displacement of L-736,622 from purified resting Fibrinogen Receptor
Measurement: Kd = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 353.46, ALogP 0.98, HBA 4, HBD 3, PSA 98.74, QED 0.6
Compound (SMILES): Oc1ccc2c3c1O[C@H]1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
InChIKey: NETZHAKZCGBWSS-CEDHKZHLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U-69593 from human opioid kappa receptor expressed in CHO cells
Measurement: Ki = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 357.45, ALogP 1.71, HBA 5, HBD 3, PSA 73.16, QED 0.75
Compound (SMILES): C=C1C=CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: JNOHYAULZURALP-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 337.26, ALogP 4.86, HBA 2, HBD 1, PSA 29.46, QED 0.85
Compound (SMILES): C=C1C[C@H](C)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: LMHUNJRFYIMKDB-SMDDNHRTSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 353.3, ALogP 5.33, HBA 2, HBD 1, PSA 29.46, QED 0.74
Compound (SMILES): C=C1CC[C@@H](Br)C(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: UHRXKJFPPKYYEC-BLLLJJGKSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity against human glucocorticoid receptor(hGR).
Measurement: Ki = 3210 nM (pChEMBL 5.489999771118164)
Descriptors: MW 418.17, ALogP 5.46, HBA 2, HBD 1, PSA 29.46, QED 0.52
Compound (SMILES): C=C1CCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: ZHVKQLMQUPEPHX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: QLTIGDUKNMBVNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity determined against human Androgen receptor
Measurement: Ki = 1449 nM (pChEMBL 5.840000152587891)
Descriptors: MW 351.28, ALogP 5.25, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): C=C1CCCC(C)(C)C1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity determined against human Androgen receptor
Measurement: Ki = 1542 nM (pChEMBL 5.809999942779541)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc2nonc2c1
InChIKey: TXUCEYPUSCJMMT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 775 nM (pChEMBL 6.110000133514404)
Descriptors: MW 268.36, ALogP 4.31, HBA 3, HBD 0, PSA 38.92, QED 0.81
Compound (SMILES): C=C1C[C@H](CO)CC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HHTOHVPKRLNAMM-GXTWGEPZSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 369.3, ALogP 4.31, HBA 3, HBD 2, PSA 49.69, QED 0.78
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])cc1
InChIKey: RUBRWONSGNOQIS-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 53.5 nM (pChEMBL 7.269999980926514)
Descriptors: MW 271.36, ALogP 4.69, HBA 2, HBD 0, PSA 43.14, QED 0.59
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1ccc([N+](=O)[O-])c(C)c1
InChIKey: ARDKBOYBRBHJCL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 285.39, ALogP 4.99, HBA 2, HBD 0, PSA 43.14, QED 0.58
Compound (SMILES): CCCN(CCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: SHGHGOQBPVDIOY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 428.57, ALogP 3.81, HBA 5, HBD 0, PSA 59.08, QED 0.59
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1C/C=C/c1cc(OC)c(Br)cc1O
InChIKey: HBEGIVRBESAQLK-VOTSOKGWSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 377.32, ALogP 6.12, HBA 2, HBD 1, PSA 29.46, QED 0.69
Compound (SMILES): CCCN(CCCCN1CC2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: PHCRDKPMQMCLER-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 400.56, ALogP 3.75, HBA 4, HBD 0, PSA 42.01, QED 0.59
Compound (SMILES): C=C1C=C(C)C(Cc2cc(OC)c(Br)cc2O)C(C)(C)C1
InChIKey: LTVRZWVCODPBKO-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 351.28, ALogP 5.25, HBA 2, HBD 1, PSA 29.46, QED 0.81
Compound (SMILES): COc1cc(CC2C(C)(C)CC(C)=CC23CC3)c(OC(C)=O)cc1Br
InChIKey: PMLKFXMDGNDNEI-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity determined against human Androgen receptor
Measurement: Ki = 3008 nM (pChEMBL 5.519999980926514)
Descriptors: MW 407.35, ALogP 5.7, HBA 3, HBD 0, PSA 35.53, QED 0.37
Compound (SMILES): COc1ccc2c(c1)[C@]13CCCC[C@@H]1[C@H](C2)N(C)CC3
InChIKey: MKXZASYAUGDDCJ-NJAFHUGGSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 271.4, ALogP 3.38, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): OCCOCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
InChIKey: ZQDWXGKKHFNSQK-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 = 748 nM (pChEMBL 6.130000114440918)
Descriptors: MW 374.91, ALogP 3.06, HBA 4, HBD 1, PSA 35.94, QED 0.72
Compound (SMILES): CCCN(CCC)S(=O)(=O)c1ccc(C(=O)O)cc1
InChIKey: DBABZHXKTCFAPX-UHFFFAOYSA-N
Target: Solute carrier family 22 member 6 (SINGLE PROTEIN), Mus musculus
UniProt: Q8VC69
Assay: Inhibition of mouse Oat1-mediated [3H]PAH uptake in Xenopus oocytes after 1 hr
Measurement: Ki = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 285.37, ALogP 2.2, HBA 3, HBD 1, PSA 74.68, QED 0.83
Compound (SMILES): CCCN(CCCON1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: AHVSCLQWBPQCNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 444.57, ALogP 3.74, HBA 6, HBD 0, PSA 68.31, QED 0.43
Compound (SMILES): C=C1CCCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-CYBMUJFWSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity determined against human Androgen receptor
Measurement: Ki = 1099 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): C=C1CCCC(C)(C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: NHOGRLKDZYGUSJ-ZDUSSCGKSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Binding affinity determined for human Progesterone receptor A isoform
Measurement: Ki = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 339.27, ALogP 5.09, HBA 2, HBD 1, PSA 29.46, QED 0.78
Compound (SMILES): CCN(Cc1cnc2nc(N)nc(N)c2c1C)c1cc(OC)c(OC)c(OC)c1
InChIKey: WCFNJGZVGSNPGG-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 398.47, ALogP 2.55, HBA 9, HBD 2, PSA 121.64, QED 0.62
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: SUIRCGLIUIROIR-SRHFXGPLSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was tested for antagonist activity by selective inhibition of [35S]GTP-gamma-S, binding in Guinea pig caudate stimulated by SMC-80 (Opioid receptor delta 1)
Measurement: Ki = 1.48 nM (pChEMBL 8.829999923706055)
Descriptors: MW 321.46, ALogP 4.71, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): C=C1C=C(C)CC(C)(C)C1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: SWJKQYBPSVCQOG-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity determined against human Androgen receptor
Measurement: Ki = 1942 nM (pChEMBL 5.710000038146973)
Descriptors: MW 393.32, ALogP 5.47, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2S1(=O)=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VWEZMRRXAFMZHL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 458.58, ALogP 3.34, HBA 6, HBD 0, PSA 76.15, QED 0.54
Compound (SMILES): Cc1ccccc1/C=C/CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: FJFLDQXXCJUUBR-XECBNOGISA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membranes
Measurement: Ki = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 335.49, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): CCCN(CCCCNC(=O)c1ccccc1OC)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: OXMLZNXTECBAEA-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Binding affinity against alpha-1 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 426.56, ALogP 3.93, HBA 5, HBD 1, PSA 60.03, QED 0.55
Compound (SMILES): O=C(O)c1cc(-c2ccc(F)cc2F)ccc1O
InChIKey: HUPFGZXOMWLGNK-UHFFFAOYSA-N
Target: Albumin (SINGLE PROTEIN), Homo sapiens
UniProt: P02768
Assay: Binding affinity to human serum albumin by PAMPA method
Measurement: Kd = 1230.27 nM (pChEMBL 5.909999847412109)
Descriptors: MW 250.2, ALogP 3.04, HBA 2, HBD 2, PSA 57.53, QED 0.86
Compound (SMILES): C=C1CCC[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HXJXFIBSBUSEJX-DGCLKSJQSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity determined against human Androgen receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): C=C1CCC[C@H](C)[C@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: HXJXFIBSBUSEJX-AAEUAGOBSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 325.25, ALogP 4.7, HBA 2, HBD 1, PSA 29.46, QED 0.82
Compound (SMILES): COc1cc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)cc(OC)c1OC
InChIKey: PEGMMEYCSOZKIT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: Inhibition of rat liver dihydrofolate reductase
Measurement: IC50 = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 384.44, ALogP 2.16, HBA 9, HBD 2, PSA 121.64, QED 0.66
Compound (SMILES): C=C1C=C(C)C[C@@H](C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: IDYFIJMAKRNLNH-CZUORRHYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity determined against human Androgen receptor
Measurement: Ki = 1497 nM (pChEMBL 5.829999923706055)
Descriptors: MW 379.29, ALogP 5.08, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): O=C(/C=C/c1c(-c2ccccc2)nn2ccccc12)N1CCCC[C@@H]1CCO
InChIKey: OPLOPFHUHFGKMJ-JXOMPUQVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Cavia porcellus
UniProt: P46616
Assay: Binding affinity to guinea pig adenosine A2A receptor
Measurement: IC50 = 1180 nM (pChEMBL 5.929999828338623)
Descriptors: MW 375.47, ALogP 3.78, HBA 4, HBD 1, PSA 57.84, QED 0.69
Compound (SMILES): CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@@H](O)[C@H](C)O2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@]2(C)CC(C)=C(O2)[C@H](C)[C@@H](O)[C@]1(C)O
InChIKey: JFVYXJKGJMUGRG-KJPZRSJGSA-N
Target: Motilin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: O43193
Assay: Compound was tested for in vitro motilin receptor binding affinity after treatment with hydrochloric acid solution (pH 2.5)
Measurement: IC50 = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 715.92, ALogP 2.89, HBA 13, HBD 4, PSA 165.84, QED 0.28
Compound (SMILES): C=C1C(C)=CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1OC(C)=O
InChIKey: ZVQZJGGVFKLMKX-MRXNPFEDSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.32, ALogP 5.47, HBA 3, HBD 0, PSA 35.53, QED 0.5
Compound (SMILES): C=C1[C@@H](Cc2cc(OC)c(Br)cc2O)C(C)(C)CC[C@@]1(C)O
InChIKey: NTUAVXWCKQEOJQ-FZKQIMNGSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 369.3, ALogP 4.45, HBA 3, HBD 2, PSA 49.69, QED 0.77
Compound (SMILES): COC(=O)C1=C2C=CN(C)C=C2c2nc(-c3ccccc3)nn2C1
InChIKey: DBROFPXBIMMIMF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Inhibitory activity against cyclic AMP production in human Adenosine A1 receptor assay
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 320.35, ALogP 2.23, HBA 6, HBD 0, PSA 60.25, QED 0.79
Compound (SMILES): CCCN(CCCCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: WKFOBXXREXONNY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 446.61, ALogP 3.78, HBA 5, HBD 1, PSA 67.87, QED 0.53
Compound (SMILES): C=C1[C@H](O)CCC(C)(C)[C@@H]1Cc1cc(OC)c(Br)cc1O
InChIKey: PAHRREARFWPKBS-TZMCWYRMSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonistic potency to the human progesterone receptor measured in the T-47D alkaline phosphatase assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 355.27, ALogP 4.06, HBA 3, HBD 2, PSA 49.69, QED 0.8
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: ZSGVNBVMZBRWIM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 478.35, ALogP 4.8, HBA 3, HBD 5, PSA 123.19, QED 0.2
Compound (SMILES): O=C1C(=O)c2cc([N+](=O)[O-])ccc2-c2ccccc21
InChIKey: KNAXWOBOCVVMST-UHFFFAOYSA-N
Target: Dihydrolipoyl dehydrogenase (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WHH9
Assay: Inhibition Assay: The assay was performed in a manner similar to that described in Bryk et al., Biochemistry (2010) 49:1616-1627 and modified for an online robotics screening system.A solution containing Lpd (100 nM) and 100 mM sodium phosphate buffer (pH 7.0) was prepared. Another solution containing the substrate lipoamide (2 mM), 100 mM sodium phosphate buffer (pH 7.0), EDTA (4 mM), and NADH (200 uM) was also prepared. The detection reagent, DTNB was dissolved in DMSO and diluted to a concentration of 375 uM with a 100 mM sodium phosphate buffer (pH 7.0).4 uL/well of Lpd solution was dispensed into 1536-well clear bottom plates. Next, 50 nL of each test compounds (1 mM dissolved in DMSO) was added into each well. After one hour of incubation, 4 uL/well of lipoamide (LPA) solution was added, so that in each well, the concentrations of Lpd, LPA, and the test compound were 50 nM, 1 mM, and 6.25 uM, respectively.
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 253.21, ALogP 2.64, HBA 4, HBD 0, PSA 77.28, QED 0.44
Compound (SMILES): O=C1C(=O)c2ccccc2-c2ccccc21
InChIKey: YYVYAPXYZVYDHN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibitory concentration against CD45 protein-tyrosine phosphatase using lck-10mer as substrate
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 208.22, ALogP 2.73, HBA 2, HBD 0, PSA 34.14, QED 0.62
Compound (SMILES): CCC(O)(C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1)CC
InChIKey: NPLLJKJORHIIMF-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards adenosine A3 receptor expressed in HEK293 cells versus [125I]AB-MECA
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 353.4, ALogP 2.65, HBA 6, HBD 2, PSA 89.85, QED 0.71
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1
InChIKey: QQUXFYAWXPMDOE-UHFFFAOYSA-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 = 1995.3 nM (pChEMBL 5.699999809265137)
Descriptors: MW 327.18, ALogP 4.09, HBA 1, HBD 2, PSA 44.89, QED 0.64
Compound (SMILES): Cc1c(OCC(F)(F)F)ccnc1CSc1nc2ccccc2[nH]1
InChIKey: CCHLMSUZHFPSFC-UHFFFAOYSA-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 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 353.37, ALogP 4.5, HBA 4, HBD 1, PSA 50.8, QED 0.69
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCCC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: UDURDZYWNVFIOM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 506.4, ALogP 5.59, HBA 3, HBD 5, PSA 123.19, QED 0.16
Compound (SMILES): N=C(N)c1ccc2[nH]c(-c3cc(CCC(=O)O)cc(Br)c3O)c(Cc3ccccc3)c2c1
InChIKey: NDTNHGKZDUSWEQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 492.37, ALogP 5.2, HBA 3, HBD 5, PSA 123.19, QED 0.18
Compound (SMILES): Cc1ccccc1C(OCCN(C)C)c1ccccc1
InChIKey: QVYRGXJJSLMXQH-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at H1 receptor in human HeLa cells assessed as inhibition of histamine-induced Ca2+ release by using fura-2AM-based fluorescence assay
Measurement: IC50 = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 269.39, ALogP 3.66, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCCN(CCCCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: UDGRBTCTOGXRLF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 422.53, ALogP 3.79, HBA 5, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): Cn1c(-c2cccc(F)c2)nc2c(N)nc(C#CC(C)(C)O)nc21
InChIKey: UWDBBNIVTAVDGD-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards adenosine A3 receptor expressed in HEK293 cells versus [125I]AB-MECA
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 325.35, ALogP 1.87, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(I)cc1)N2C
InChIKey: SIIICDNNMDMWCI-LMRVLLHPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Potency for the inhibition of [3H]WIN-35428 binding to the dopamine transporter
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 385.25, ALogP 3.03, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2ccc(S(N)(=O)=O)cc2)cc1
InChIKey: DTWPVNTYGDBHCV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity against human carbonic anhydrase I (hCA I)
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 383.45, ALogP -0.05, HBA 5, HBD 3, PSA 149.42, QED 0.64
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)c(F)c1)N2
InChIKey: QDZIBQWKRRRXAL-HGWMRPEMSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 277.34, ALogP 2.53, HBA 3, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): O=C1C=C(Nc2ccccc2)c2ccccc2C1=O
InChIKey: NMSRYZBDOYDJBJ-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 249.27, ALogP 2.91, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(C)cc1)N2
InChIKey: YUMUSCBAOZYAIX-LMRVLLHPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 259.35, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CC(C)(C(=O)O)c1cc(Br)c(O)c(-c2[nH]c3ccc(C(=N)N)cc3c2Cc2ccccc2)c1
InChIKey: RHERGFOYZXTLSI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 506.4, ALogP 5.54, HBA 3, HBD 5, PSA 123.19, QED 0.17
Compound (SMILES): COC(=O)CCC(=O)Nc1cccc2c1C(=O)C(=O)c1ccccc1-2
InChIKey: IIEJKCICXMCYNS-UHFFFAOYSA-N
Target: Cathepsin B (SINGLE PROTEIN), Homo sapiens
UniProt: P07858
Assay: Inhibitory concentration against Cathepsin B
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 337.33, ALogP 2.62, HBA 5, HBD 1, PSA 89.54, QED 0.68
Compound (SMILES): Cc1ccc(-c2cc(C3C4CC[C@H](C[C@@H]3c3ccc(Cl)cc3)N4C)on2)cc1
InChIKey: AUXUFNHAVGIVDC-JDJBWLAASA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 392.93, ALogP 6.04, HBA 3, HBD 0, PSA 29.27, QED 0.54
Compound (SMILES): COC(=O)CCC(=O)Nc1ccc2c(c1)C(=O)C(=O)c1cc(NC(=O)CCC(=O)OC)ccc1-2
InChIKey: GKNYSTDFDJPKOW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 using lck-10 mer as substrate
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 466.45, ALogP 2.52, HBA 8, HBD 2, PSA 144.94, QED 0.45
Compound (SMILES): C=C(C)c1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1
InChIKey: FIISMIHWBCMEDD-NUWOQIAWSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 285.39, ALogP 3.12, HBA 3, HBD 1, PSA 38.33, QED 0.87
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1I
InChIKey: BSMPOYNWUIFFDN-KCNJBTMXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 399.27, ALogP 3.25, HBA 3, HBD 1, PSA 38.33, QED 0.63
Compound (SMILES): Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: HENHQTJCDFNZOI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 using pNPP as substrate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 223.23, ALogP 2.31, HBA 3, HBD 1, PSA 60.16, QED 0.55
Compound (SMILES): CCc1ccc([C@H]2C[C@H]3CCC(N3)C2C(=O)OC)cc1
InChIKey: VQVUZWDWIQWSQU-WXLSXGNJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 273.38, ALogP 2.65, HBA 3, HBD 1, PSA 38.33, QED 0.86
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC(C2c2ccccc2)N3C)cc1
InChIKey: YJWQTICONBXOHT-HJLBWTBNSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 289 nM (pChEMBL 6.539999961853027)
Descriptors: MW 291.44, ALogP 4.73, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2c1cc(-c2ccccc2)no1
InChIKey: ZGCYMNJHHKQEGA-SNIUIWFXSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity towards dopamine transporter was determined using DA[3H]WIN-35428 as radioligand
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 378.9, ALogP 5.73, HBA 3, HBD 0, PSA 29.27, QED 0.58
Compound (SMILES): CCCN(CCCCCN1C(=O)CC2(CCCC2)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: SUMVRWOWDKMTDD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 456.63, ALogP 4.59, HBA 5, HBD 0, PSA 59.08, QED 0.38
Compound (SMILES): CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)C1Cc2ccc(O)cc2CN1
InChIKey: ZLVXBBHTMQJRSX-HUUIFEGFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective agonist (SNC-80, delta-receptor), in guinea pig caudate membranes
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 465.64, ALogP 3.55, HBA 5, HBD 4, PSA 84.83, QED 0.52
Compound (SMILES): CCCN(CCCCN1C(=O)C2CCCC2C1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VGYWDQATKLTHBK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 414.55, ALogP 3.28, HBA 5, HBD 0, PSA 59.08, QED 0.46
Compound (SMILES): CC1(C)[C@H](C(=O)N=C(N)N)[C@H]1c1cccc2c1CCO2
InChIKey: BSKQEHDSFIRYHK-NEPJUHHUSA-N
Target: Sodium/hydrogen exchanger 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14940
Assay: Compound is screened in AP1 cells expressing human NHE-5 for sodium hydrogen exchange activity
Measurement: IC50 = 3360 nM (pChEMBL 5.46999979019165)
Descriptors: MW 273.34, ALogP 1.16, HBA 2, HBD 2, PSA 90.7, QED 0.62
Compound (SMILES): O=C1C=Cc2ccccc2C1=O
InChIKey: KETQAJRQOHHATG-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: Inhibition of LYP (unknown origin) using DiFMUP substrate incubated for 2 hrs
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 158.16, ALogP 1.47, HBA 2, HBD 0, PSA 34.14, QED 0.54
Compound (SMILES): C[C@H]1CN(C/C=C/c2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1
InChIKey: RRGWRLNJBLFYOG-KISUKSLOSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: The compound was tested for antagonist activity by selective inhibition of [35S]GTP-gamma-S, binding in Guinea pig caudate stimulated by SMC-80 (Opioid receptor delta 1)
Measurement: Ki = 1.07 nM (pChEMBL 8.970000267028809)
Descriptors: MW 355.91, ALogP 5.36, HBA 2, HBD 1, PSA 23.47, QED 0.8
Compound (SMILES): COc1cc(C(=O)O)nc2ccccc12
InChIKey: AVBKMSSLAIKOGM-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 203.2, ALogP 1.94, HBA 3, HBD 1, PSA 59.42, QED 0.81
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1
InChIKey: VGMDAWVZNAXVDG-UHFFFAOYSA-N
Target: NAD-dependent protein deacetylase sirtuin-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8IXJ6
Assay: Inhibition of human recombinant SIRT2
Measurement: IC50 = 42800 nM (pChEMBL 4.369999885559082)
Descriptors: MW 248.29, ALogP 3.33, HBA 1, HBD 2, PSA 44.89, QED 0.63
Compound (SMILES): CCCN(CCNS(=O)(=O)c1ccc(C)cc1)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: NTIWWDGMCSZOLZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q28838
Assay: Binding affinity against alpha-2 adrenergic receptor in calf frontal cortex
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 418.56, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): CCC(CO)Nc1nc(NCc2ccccc2)c2ncn(C(C)C)c2n1
InChIKey: BTIHMVBBUGXLCJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase MRCK alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q5VT25
Assay: PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member name: CDC42BPA
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 354.46, ALogP 3.2, HBA 7, HBD 3, PSA 87.89, QED 0.58
Compound (SMILES): Cc1cc(Br)c(O)c(-c2cc3cc(C(=N)N)ccc3[nH]2)c1
InChIKey: BVTBOJXEAPSOEB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin in human plasma
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 344.21, ALogP 3.9, HBA 2, HBD 4, PSA 85.89, QED 0.42
Compound (SMILES): CN(C)C(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)cc1)N2C
InChIKey: CNOYGCOPXSTHED-WXLSXGNJSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 566 nM (pChEMBL 6.25)
Descriptors: MW 306.84, ALogP 2.99, HBA 2, HBD 0, PSA 23.55, QED 0.84
Compound (SMILES): Cc1ccc([C@H]2C[C@H]3CCC(C2C(=O)OC(C)C)N3C)cc1
InChIKey: YKXMGNSTADTLNN-MRLCAUJQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 1160 nM (pChEMBL 5.940000057220459)
Descriptors: MW 301.43, ALogP 3.51, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCN(CCCCN1C(=O)CC(C)(C)CC1=O)C1COc2cccc(OC)c2C1.O=C(O)C(=O)O
InChIKey: VKZPTMMAOLSGOU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 416.56, ALogP 3.67, HBA 5, HBD 0, PSA 59.08, QED 0.45
Compound (SMILES): CCCN(CCC)C1COc2ccc3ccccc3c2C1
InChIKey: DKPLHRMZPXJGSC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Binding affinity against D2 receptor in calf caudate nucleus
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.42, ALogP 4.27, HBA 2, HBD 0, PSA 12.47, QED 0.81
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](c1ccc(Cl)cc1)C2C(=O)N1CCCC1
InChIKey: FDJNTRXHKYKJDR-MRLCAUJQSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 2370 nM (pChEMBL 5.619999885559082)
Descriptors: MW 332.88, ALogP 3.53, HBA 2, HBD 0, PSA 23.55, QED 0.83
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1c1ccc(Cl)c(C)c1)N2C
InChIKey: VMITZEMDDZVHBZ-KCNJBTMXSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Affinity for norepinephrine transporter determined by [3H]nisoxetine displacement.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 307.82, ALogP 3.39, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): CC(C)(C)C(=O)Nc1ccc2c(c1)C(=O)C(=O)c1ccccc1-2
InChIKey: VZQDDSYKVYARDW-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 13 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12923
Assay: Inhibitory concentration against FAP-1 pNPP
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 307.35, ALogP 3.72, HBA 3, HBD 1, PSA 63.24, QED 0.82
Compound (SMILES): COc1ccc2ccc(=O)oc2c1
InChIKey: LIIALPBMIOVAHH-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 by stopped flow CO2 hydration assay
Measurement: Ki = 9800 nM (pChEMBL 5.010000228881836)
Descriptors: MW 176.17, ALogP 1.8, HBA 3, HBD 0, PSA 39.44, QED 0.62