lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](C[C@H]2C[C@@H]2C[n+]2ccc(N(C)c3ccc(Cl)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: DYUDUTHLUJSKCB-TVLOEWINSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 48200 nM (pChEMBL 4.320000171661377)
Descriptors: MW 505.49, ALogP 6.44, HBA 2, HBD 0, PSA 14.24, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2cccnc2)cc1
InChIKey: VJNRXBQVSLKXQR-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 2709 nM (pChEMBL 5.570000171661377)
Descriptors: MW 378.42, ALogP 3.47, HBA 8, HBD 0, PSA 99.63, QED 0.22
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1NC/C=C/c1ccccc1
InChIKey: NZABAQRVWLTDQC-RMKNXTFCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 10.7 nM (pChEMBL 7.96999979019165)
Descriptors: MW 307.44, ALogP 4.29, HBA 2, HBD 2, PSA 32.26, QED 0.88
Compound (SMILES): Oc1ccc(-c2nc3cc(O)c(Cl)cc3o2)cc1
InChIKey: FXPRHFKNZLXHRN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): C=CCc1cc(O)cc2nc(-c3ccc(O)c(F)c3)oc12
InChIKey: QLPFLKGQSIEHAE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 285.27, ALogP 3.77, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): C=CCc1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
InChIKey: RFGHIDZADADSIN-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 285.27, ALogP 3.77, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): O=C(O)C1CC(=O)N(Cc2ccc(Cl)cc2)C1
InChIKey: TUZRKETZXNMRCF-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibition of aldose reductase from pig lenses
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 253.69, ALogP 1.77, HBA 2, HBD 1, PSA 57.61, QED 0.89
Compound (SMILES): Oc1ccc2c(-c3nc4ccc(O)cc4o3)cccc2c1
InChIKey: ZRGCERZQAHMXNC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): COc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: RJJQKEPGOIGNSZ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 257.25, ALogP 2.91, HBA 5, HBD 2, PSA 75.72, QED 0.74
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(/C=C\Br)c3o2)cc1
InChIKey: LYKOIOVFPHLPCR-WAYWQWQTSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 332.15, ALogP 4.27, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): COc1ccc(CNC2CCC(C(c3ccccc3)c3ccccc3)NC2)cc1
InChIKey: QQDCYZLBFDMFCC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 47.5 nM (pChEMBL 7.320000171661377)
Descriptors: MW 386.54, ALogP 4.74, HBA 3, HBD 2, PSA 33.29, QED 0.62
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3c(F)cc(O)cc3F)oc12
InChIKey: QQYOOMZAIWLSOT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 289.24, ALogP 3.83, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CCCOc2ccnc(Cl)n2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: JVWGALICHYIAPB-IRLDBZIGSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 > 12000 nM (pChEMBL 4.921000003814697)
Descriptors: MW 545.08, ALogP 5.19, HBA 7, HBD 2, PSA 119.51, QED 0.18
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(F)c3)oc2c1
InChIKey: LMARQOUQPBAFEB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 245.21, ALogP 3.05, HBA 4, HBD 2, PSA 66.49, QED 0.69
Compound (SMILES): Oc1ccc2nc(-c3ccc(O)c(Cl)c3)oc2c1
InChIKey: YWMCWMCSJCYHBX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 703 nM (pChEMBL 6.150000095367432)
Descriptors: MW 261.66, ALogP 3.56, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1N(CC1CC1)CC1CC1
InChIKey: IXNMCLDWMKGBKR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 299.46, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.88
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(-c2cccc(C[n+]3ccc(N4CCCC4)cc3)c2)c1
InChIKey: AVSVIYAWNUUMNJ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 476.67, ALogP 5.23, HBA 2, HBD 0, PSA 14.24, QED 0.34
Compound (SMILES): CN(c1ccc(Cl)cc1)c1cc[n+](Cc2ccc(-c3ccc(C[n+]4ccc(N(C)c5ccc(Cl)cc5)cc4)cc3)cc2)cc1.[Br-].[Br-]
InChIKey: UVOOLTPAVWGJPY-UHFFFAOYSA-L
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibition of bovine AChE after 20 mins using acetylthiocholine iodide as a substrate by Ellman's assay
Measurement: IC50 = 3070 nM (pChEMBL 5.510000228881836)
Descriptors: MW 617.62, ALogP 8.87, HBA 2, HBD 0, PSA 14.24, QED 0.15
Compound (SMILES): COc1cc2c(cc1OC)SC(C(=O)CC1C=CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: XXUAMLUZORJNNC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 438.61, ALogP 4.9, HBA 4, HBD 0, PSA 35.53, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)SC(CC1CC[N+](C)(Cc3ccccc3)CC1)C2
InChIKey: RXBFBRNOBCGKHG-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 398.59, ALogP 5.17, HBA 3, HBD 0, PSA 18.46, QED 0.63
Compound (SMILES): COc1cccc(-c2ccccc2Cn2cnc3c(SCc4ccc([N+](=O)[O-])cc4)ncnc32)c1
InChIKey: HHMGOAOOXHDRDW-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 221 nM (pChEMBL 6.659999847412109)
Descriptors: MW 483.55, ALogP 5.75, HBA 8, HBD 0, PSA 95.97, QED 0.12
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCc3cc(OC)ccc3C2)cc1
InChIKey: ISHVQSMPOCPVLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 390.51, ALogP 2.43, HBA 5, HBD 1, PSA 67.87, QED 0.7
Compound (SMILES): O=C(CCc1cc[n+](Cc2ccccc2)cc1)c1ccc2c(c1)OCO2
InChIKey: CGPFCMGYTPXYSJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 346.41, ALogP 3.57, HBA 3, HBD 0, PSA 39.41, QED 0.51
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccc(F)c4)c3)c[nH]c12
InChIKey: UBVQLYCPJXTQSE-QHCPKHFHSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 531.63, ALogP 3.38, HBA 6, HBD 4, PSA 128.36, QED 0.23
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccncc2)cc1
InChIKey: VGTOWFKXWGQGGS-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 2165 nM (pChEMBL 5.670000076293945)
Descriptors: MW 378.42, ALogP 3.47, HBA 8, HBD 0, PSA 99.63, QED 0.22
Compound (SMILES): CC(C)(C)OC(=O)Nc1ccccc1Cn1cnc2c(SCc3ccc([N+](=O)[O-])cc3)ncnc21
InChIKey: QAPPWRBNBDGVEZ-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 422 nM (pChEMBL 6.380000114440918)
Descriptors: MW 492.56, ALogP 5.42, HBA 9, HBD 1, PSA 125.07, QED 0.16
Compound (SMILES): CN(C/C=C/c1ccccc1)C1CCc2ccc(O)cc2C1(C)C
InChIKey: AHIRZFCBGSMDPL-JXMROGBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 39.7 nM (pChEMBL 7.400000095367432)
Descriptors: MW 321.46, ALogP 4.63, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(CSc2nc3ccccc3o2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: XHIYFFGUTCUBCZ-OFNKIYASSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 537.68, ALogP 5.82, HBA 7, HBD 2, PSA 110.53, QED 0.21
Compound (SMILES): C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@@H](N[C@@H](Cc3c[nH]c4ccccc34)C(=O)OC3C4CC5CC(C4)CC3C5)C12
InChIKey: DTGJHQGHJDTHDH-BDZYEGAZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 608.78, ALogP 5.67, HBA 5, HBD 2, PSA 94.74, QED 0.32
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(/C=C\Br)c3o2)c(F)c1
InChIKey: XOEIPMPQNNQRFN-ARJAWSKDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 350.14, ALogP 4.41, HBA 4, HBD 2, PSA 66.49, QED 0.72
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2nccs2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: WIGPTGWHEAHLSZ-QUCCMNQESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 487.62, ALogP 4.42, HBA 7, HBD 2, PSA 106.62, QED 0.41
Compound (SMILES): CN(Cc1ccc(F)cc1)C1CCC(C(c2ccccc2)c2ccccc2)N(C)C1
InChIKey: LYUZMHHNZPYBFH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 225 nM (pChEMBL 6.650000095367432)
Descriptors: MW 402.56, ALogP 5.55, HBA 2, HBD 0, PSA 6.48, QED 0.53
Compound (SMILES): CS(=O)(=O)Oc1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cccs4)c3)c[nH]c12
InChIKey: TVOPQHIKUYPQLB-FQEVSTJZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding inhibition constant was determined by inhibition of [125I]iodocyanopindolol binding to Beta-3 adrenergic receptor
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 535.67, ALogP 3.23, HBA 8, HBD 4, PSA 137.59, QED 0.17
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=S)N2CCC[C@H]2C(=O)O)cc1
InChIKey: VHZVQRFYYPOCQY-JTQLQIEISA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 329.4, ALogP 0.58, HBA 4, HBD 3, PSA 112.73, QED 0.7
Compound (SMILES): CN(C)C1CCc2ccc(O)cc2C1(C)C
InChIKey: ADDSXGPNDGSYDB-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 219.33, ALogP 2.55, HBA 2, HBD 1, PSA 23.47, QED 0.78
Compound (SMILES): CCOC(=O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: UEWDFYUQUGCZHV-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 299.28, ALogP 3.08, HBA 6, HBD 2, PSA 92.79, QED 0.72
Compound (SMILES): NC(=O)c1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: IEVRVWMQNQJHHK-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 95 nM (pChEMBL 7.019999980926514)
Descriptors: MW 270.24, ALogP 2, HBA 5, HBD 3, PSA 109.58, QED 0.66
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(-c4nccs4)c3o2)cc1
InChIKey: OXLPXIPFCLXQSY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 310.33, ALogP 4.03, HBA 6, HBD 2, PSA 79.38, QED 0.58
Compound (SMILES): Oc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: IBXZWXRNPDSFTR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 581 nM (pChEMBL 6.239999771118164)
Descriptors: MW 384.52, ALogP 4.88, HBA 3, HBD 1, PSA 26.71, QED 0.69
Compound (SMILES): Clc1cc(Cl)cc(-c2cc[n+](Cc3ccc(-c4ccc(C[n+]5ccc(-c6cc(Cl)cc(Cl)c6)cc5)cc4)cc3)cc2)c1.[Br-].[Br-]
InChIKey: FJPTWBLUJKWDKG-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 628.43, ALogP 9.97, HBA 0, HBD 0, PSA 7.76, QED 0.16
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2cccc(C(F)(F)F)c2)cc1
InChIKey: FULIAINSSHZWML-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 521.52, ALogP 6.76, HBA 7, HBD 0, PSA 86.74, QED 0.1
Compound (SMILES): CCN(CCCN1CCc2cc(OC)ccc2C1)S(=O)(=O)c1ccc(OC)cc1
InChIKey: SUBHPWYXMUVLLE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 418.56, ALogP 3.16, HBA 5, HBD 0, PSA 59.08, QED 0.63
Compound (SMILES): CN(C)Cc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1
InChIKey: PISBNXWDAGANOP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 6.4 nM (pChEMBL 8.1899995803833)
Descriptors: MW 319.41, ALogP 3.11, HBA 3, HBD 1, PSA 37.27, QED 0.81
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccccc2-c2ccsc2)cc1
InChIKey: XLNPCLXWDNGPNS-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 89 nM (pChEMBL 7.050000190734863)
Descriptors: MW 459.56, ALogP 5.8, HBA 8, HBD 0, PSA 86.74, QED 0.13
Compound (SMILES): COc1ccc2[nH]cc(C3=CCN(Cc4ccccc4)CC3)c2c1
InChIKey: ALXBTSBMBMBYHQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 318.42, ALogP 4.47, HBA 2, HBD 1, PSA 28.26, QED 0.77
Compound (SMILES): O=C1NCCn2ccc3cccc1c32
InChIKey: QRHVTJIEPZZTNF-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 186.21, ALogP 1.38, HBA 2, HBD 1, PSA 34.03, QED 0.66
Compound (SMILES): c1ccc(C(c2ccccc2)C2CCC3CN2CCN3c2cccc3ccccc23)cc1
InChIKey: QVYKCXRORLVKGF-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 958 nM (pChEMBL 6.019999980926514)
Descriptors: MW 418.58, ALogP 6.32, HBA 2, HBD 0, PSA 6.48, QED 0.38
Compound (SMILES): COC(=O)C(=O)CC(=O)c1cc2cc3c(cc2n1Cc1ccccc1)OCO3
InChIKey: WHLAGEUKIWEEAQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated strand transfer reaction
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 379.37, ALogP 2.73, HBA 7, HBD 0, PSA 83.83, QED 0.28
Compound (SMILES): O=S(=O)(Nc1ccc(CN2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1)c1ccc(Cl)cc1
InChIKey: WHYITYNLKZMDPS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 371 nM (pChEMBL 6.429999828338623)
Descriptors: MW 572.17, ALogP 6.62, HBA 4, HBD 1, PSA 52.65, QED 0.26
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2ccccc2O)cc1
InChIKey: LBLDWCORBVGHIL-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.4, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.85
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)Nc2cccc(O)c2)cc1
InChIKey: PFOZVVVJWABLDF-UHFFFAOYSA-N
Target: Cytochrome b-c1 complex subunit 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P14927
Assay: Modulation of UQCRB in human HepG2 cells assessed as inhibition of HIF-1alpha for 4 hrs under 1%O2 by Western blot analysis
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 305.4, ALogP 3.49, HBA 3, HBD 2, PSA 66.4, QED 0.91
Compound (SMILES): NC(=O)C[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: ODCTUBPUHXFKPX-QMMMGPOBSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 346.39, ALogP -0.64, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4cc(Cl)c(Cl)s4)c3)c[nH]c12
InChIKey: ZZVUBOHOOODAOA-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 588.56, ALogP 4.61, HBA 7, HBD 4, PSA 128.36, QED 0.2
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N/[C@@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1
InChIKey: FAWIRURPNSYVCD-INIZCTEOSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 418.5, ALogP 2.21, HBA 4, HBD 5, PSA 137.64, QED 0.24
Compound (SMILES): CN(C)c1ccc(N2C(=O)CC3[C@@H](N[C@@H](Cc4c[nH]c5ccccc45)C(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: YNZDGOSUPLZXLU-TXIPYEPDSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 545.68, ALogP 4.47, HBA 6, HBD 2, PSA 97.98, QED 0.43
Compound (SMILES): CS(=O)(=O)c1cccc2c(CCNC[C@H](O)c3cccc(NS(=O)(=O)c4ccccc4N)c3)c[nH]c12
InChIKey: AZCIFZCMLRPRAC-QFIPXVFZSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 528.66, ALogP 2.82, HBA 7, HBD 5, PSA 154.38, QED 0.16
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(CBr)c3o2)cc1
InChIKey: WJDVYSMBHZOMAS-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 320.14, ALogP 3.8, HBA 4, HBD 2, PSA 66.49, QED 0.7
Compound (SMILES): CC(C)(C)NC(=O)c1cccc(N2C(=O)c3ccc(C(=O)O)cc3C2=O)c1
InChIKey: NXMMGKCWIKUXOJ-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Binding to holo-S100B protein
Measurement: Kd = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 366.37, ALogP 2.71, HBA 4, HBD 2, PSA 103.78, QED 0.81
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(C4CCCC4)c3o2)cc1
InChIKey: YJKSCPIMITUICH-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 295.34, ALogP 4.56, HBA 4, HBD 2, PSA 66.49, QED 0.73
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2nc(-c3ccccc3)ns2)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: YEJBZKQTALZTBW-QPPBQGQZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 564.71, ALogP 5.49, HBA 8, HBD 2, PSA 119.51, QED 0.25
Compound (SMILES): COc1ccc(S(=O)(=O)NCCCN2CCN(c3ccccc3OC)CC2)cc1
InChIKey: FJGYVPIKFQWJJI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Antagonist activity at 5-HT7 receptor (unknown origin)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 419.55, ALogP 2.19, HBA 6, HBD 1, PSA 71.11, QED 0.63
Compound (SMILES): COc1ccc2c(c1)CCN(CCCNS(=O)(=O)c1ccccc1)C2
InChIKey: UERAFUWGDPQYCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P32305
Assay: Binding affinity towards rat 5-HT7 receptor expressed in HEK cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 360.48, ALogP 2.42, HBA 4, HBD 1, PSA 58.64, QED 0.77
Compound (SMILES): CNCc1ccc(-c2cc3cccc4c3n2CCNC4=O)cc1
InChIKey: BOJBPWPCEDTFBT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 305.38, ALogP 2.77, HBA 3, HBD 2, PSA 46.06, QED 0.78
Compound (SMILES): COc1cccc(S(=O)(=O)Nc2cccc([C@@H](O)CNCCc3c[nH]c4c(S(C)(=O)=O)cccc34)c2)c1
InChIKey: UUMFRFIBQGAIAY-DEOSSOPVSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 543.67, ALogP 3.25, HBA 7, HBD 4, PSA 137.59, QED 0.21
Compound (SMILES): Cc1c(-c2cccc(C(F)(F)F)c2)n2c3c(cccc13)C(=O)NCC2
InChIKey: HZGLQVMBKDBTTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 344.34, ALogP 4.38, HBA 2, HBD 1, PSA 34.03, QED 0.7
Compound (SMILES): O=Cc1c(-c2ccc(Cl)cc2)n2c3c(cccc13)C(=O)NCC2
InChIKey: MZTVXNDEQKZCIB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 324.77, ALogP 3.52, HBA 3, HBD 1, PSA 51.1, QED 0.73
Compound (SMILES): NC(=O)CC[C@H](/N=C(\S)Nc1ccc(S(N)(=O)=O)cc1)C(=O)O
InChIKey: MAGNCYWPLVQZAF-VIFPVBQESA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human Carbonic anhydrase I
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 360.42, ALogP -0.25, HBA 5, HBD 5, PSA 164.94, QED 0.26
Compound (SMILES): O=S(=O)(Nc1cccc([C@@H](O)CNCCc2c[nH]c3ccccc23)c1)c1cccs1
InChIKey: PAWRUZKOVGUVPG-NRFANRHFSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 441.58, ALogP 3.9, HBA 5, HBD 4, PSA 94.22, QED 0.3
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: AOVFOMQIRNOPOR-LVHVEONVSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Inhibition of 125I]-BH-(Thr,Nle)-CCK-9 binding to human CCK2 receptor expressed in COS-7 cells
Measurement: IC50 = 3688 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1299.48
Compound (SMILES): CCS(=O)(=O)Nc1cccc([C@@H](O)CNCCc2c[nH]c3c(S(C)(=O)=O)cccc23)c1
InChIKey: UJGCVOBZOUEARO-IBGZPJMESA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Agonistic activity was determined by measuring cAMP accumulation in CHO cells expressing cloned human Beta-3 adrenergic receptor
Measurement: EC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 465.6, ALogP 2.2, HBA 6, HBD 4, PSA 128.36, QED 0.34
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-XFBWMNOSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-ITGKQZKFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-YXOGWZJSSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-JVVMDBNWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 32000 nM (pChEMBL 4.5)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@@H]2C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-UJOGNLFBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): O=C(O)CN1N[C@@H](Cc2ccc(O)cc2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C1=O
InChIKey: DUWKOSCGSPLVIE-BHSUFKTOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Inhibition of [3H]-DAMGO binding to Opioid receptor mu 1 of rat brain membranes
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 666.74, ALogP 1.66, HBA 7, HBD 6, PSA 184.17, QED 0.16
Compound (SMILES): N#CCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: UQTADWXTZWUMPJ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1040 nM (pChEMBL 5.980000019073486)
Descriptors: MW 266.26, ALogP 2.97, HBA 5, HBD 2, PSA 90.28, QED 0.74
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)cc3C)oc12
InChIKey: OWLMPGOHPHWCKQ-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 267.28, ALogP 3.86, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(-c4ccccc4)c3o2)cc1
InChIKey: OMOPCSHWHZVQPY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 303.32, ALogP 4.57, HBA 4, HBD 2, PSA 66.49, QED 0.57
Compound (SMILES): Cn1cc(/C(O)=C/C(=O)C(=O)O)c2cc3c(cc21)OCO3
InChIKey: UHELFPRDOGQVFU-WMZJFQQLSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 289.24, ALogP 1.46, HBA 6, HBD 2, PSA 97.99, QED 0.5
Compound (SMILES): CCn1cc(/C(O)=C/C(=O)C(=O)O)c2ccccc21
InChIKey: JDWQCRDGBHRWNI-GHXNOFRVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 93000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 259.26, ALogP 2.21, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CN(C)Cc1ccccc1Cc1ccc(I)cc1N
InChIKey: BRZFVBLWHJLYPD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity for serotonin transporter expressed in LCK PK1 cells
Measurement: Ki = 48.6 nM (pChEMBL 7.309999942779541)
Descriptors: MW 366.25, ALogP 3.53, HBA 2, HBD 1, PSA 29.26, QED 0.66
Compound (SMILES): O=C1NCCn2c(CCc3ccccc3)cc3cccc1c32
InChIKey: UCEXQJSYUUWTQU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 290.37, ALogP 3.17, HBA 2, HBD 1, PSA 34.03, QED 0.79
Compound (SMILES): O=C1NCCn2c(-c3ccccn3)cc3cccc1c32
InChIKey: ZGCVQPVWWBIGLU-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of human Poly (ADP-ribose) polymerase 1 enzyme
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 263.3, ALogP 2.45, HBA 3, HBD 1, PSA 46.92, QED 0.73
Compound (SMILES): COc1cc2c(cc1OC)C(=O)C(C1CC[N+](C)(Cc3ccccc3)CC1)=C2
InChIKey: PNVKWWHBNADAIC-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.49, ALogP 4.34, HBA 3, HBD 0, PSA 35.53, QED 0.73
Compound (SMILES): COc1cc2cc(C(=O)C3CCC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: MLMBMROIKCDDBW-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 424.59, ALogP 5.55, HBA 4, HBD 0, PSA 35.53, QED 0.38
Compound (SMILES): COc1cc2cc(C(=O)CC3CCCC[N+](C)(Cc4ccccc4)CC3)sc2cc1OC
InChIKey: MKTGQOMRSQXJEL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 452.64, ALogP 6.33, HBA 4, HBD 0, PSA 35.53, QED 0.31
Compound (SMILES): [Br-].[Br-].c1cc(C[n+]2ccc(N3CCCC3)cc2)cc(C[n+]2ccc(N3CCCC3)cc2)c1
InChIKey: MOFCJJGAFFAETJ-UHFFFAOYSA-L
Target: Choline kinase alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35790
Assay: Inhibitory activity against human choline kinase enzyme
Measurement: IC50 = 84200 nM (pChEMBL 4.079999923706055)
Descriptors: MW 400.57, ALogP 3.56, HBA 2, HBD 0, PSA 14.24, QED 0.59
Compound (SMILES): CO[C@H]1Cc2ccc(O)cc2C(C)(C)[C@@H]1NC/C=C/c1ccccc1
InChIKey: OHNURQITZQKALN-KXDZFCSZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 337.46, ALogP 3.91, HBA 3, HBD 2, PSA 41.49, QED 0.87
Compound (SMILES): O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc([N+](=O)[O-])o1
InChIKey: URUONALALDHCBG-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 290.32, ALogP 2.89, HBA 4, HBD 1, PSA 85.38, QED 0.68
Compound (SMILES): Oc1ccc2c(-c3cccc4ccc(O)cc34)noc2c1
InChIKey: UNFXWFVOAYBQPC-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 879 nM (pChEMBL 6.059999942779541)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2nc(-c3cccc4c(Br)c(O)ccc34)oc2c1
InChIKey: NPHLLDMZCRPOSY-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 134 nM (pChEMBL 6.869999885559082)
Descriptors: MW 356.18, ALogP 4.82, HBA 4, HBD 2, PSA 66.49, QED 0.51
Compound (SMILES): Oc1ccc2c(-c3nc4cc(F)c(O)cc4o3)cccc2c1
InChIKey: RUDNLZLPBZHTLX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 295.27, ALogP 4.2, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1cc(Br)c2oc(-c3ccc(O)c(C(F)(F)F)c3)nc2c1
InChIKey: YLDACOWFAJBPMW-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 166 nM (pChEMBL 6.78000020980835)
Descriptors: MW 374.11, ALogP 4.69, HBA 4, HBD 2, PSA 66.49, QED 0.65
Compound (SMILES): Cc1c(NS(=O)(=O)c2ccc(NC(=O)CCC(=O)O)cc2)c(=O)n(-c2ccccc2)n1C
InChIKey: LQLRMVRJDVQLGH-UHFFFAOYSA-N
Target: Protein S100-B (SINGLE PROTEIN), Homo sapiens
UniProt: P04271
Assay: Binding to holo-S100B protein
Measurement: Kd = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 458.5, ALogP 2.09, HBA 7, HBD 3, PSA 139.5, QED 0.47
Compound (SMILES): CN1CCN2CC1CCC2C(c1ccccc1)c1ccccc1
InChIKey: HTKSURFDHVRPON-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 4710 nM (pChEMBL 5.329999923706055)
Descriptors: MW 306.45, ALogP 3.6, HBA 2, HBD 0, PSA 6.48, QED 0.85
Compound (SMILES): CCCC[C@H](NC(=O)OCC1(COc2ncnc3ccsc23)CCC1)C(=O)C(=O)N[C@H](C)c1ccccc1
InChIKey: SFKFJUVMGRZHCB-CTNGQTDRSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibitory potency against human Cathepsin K
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 538.67, ALogP 4.97, HBA 8, HBD 2, PSA 119.51, QED 0.29
Compound (SMILES): C[C@H]1C(=O)N(Cc2ccccc2)C(=O)N2CCC[C@H](N[C@H](Cc3c[nH]c4ccccc34)C(=O)OC(C)(C)C)C12
InChIKey: IWKSSCWPMMVFBG-OBQYRLFRSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [3H]-pCCK-8 binding to Cholecystokinin type A receptor of rat pancreas homogenates
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 530.67, ALogP 4.64, HBA 5, HBD 2, PSA 94.74, QED 0.43
Compound (SMILES): COC(=O)c1ccc(C[n+]2ccc(CCC(=O)C3Cc4cc(OC)c(OC)cc4S3)cc2)cc1
InChIKey: ICEVKTXKGNOLEX-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 478.59, ALogP 4.04, HBA 6, HBD 0, PSA 65.71, QED 0.34
Compound (SMILES): CCC[n+]1ccc(CCC(=O)C2Cc3cc(OC)c(OC)cc3S2)cc1
InChIKey: CRMOWQKTQGSOFA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase enzyme using human AChE assay
Measurement: IC50 = 2570 nM (pChEMBL 5.590000152587891)
Descriptors: MW 372.51, ALogP 3.62, HBA 4, HBD 0, PSA 39.41, QED 0.66
Compound (SMILES): O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3Cc2ccc(F)cc2)cc1
InChIKey: CYJSUTPHTXWLFW-UHFFFAOYSA-N
Target: Equilibrative nucleoside transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99808
Assay: Inhibition of [3H]NBTI binding to nucleoside transport protein of human erythrocyte membrane
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 395.42, ALogP 4.21, HBA 7, HBD 0, PSA 86.74, QED 0.21
Compound (SMILES): COc1ccc(NC(=O)c2ccc([N+](=O)[O-])o2)cc1
InChIKey: GMDLNQKNDFFWBU-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 262.22, ALogP 2.45, HBA 5, HBD 1, PSA 94.61, QED 0.67
Compound (SMILES): Oc1ccc2cc(-c3noc4cc(O)ccc34)ccc2c1
InChIKey: LCGSYJVWLGYWTD-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibition of estrogen receptor beta
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2c(-c3ccc4c(O)cccc4c3)noc2c1
InChIKey: KYHABTWEVBKERR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 277.28, ALogP 4.06, HBA 4, HBD 2, PSA 66.49, QED 0.55
Compound (SMILES): Oc1ccc2oc(-c3cccc(O)c3O)nc2c1
InChIKey: XVMUZRUUMXAORF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 963 nM (pChEMBL 6.019999980926514)
Descriptors: MW 243.22, ALogP 2.61, HBA 5, HBD 3, PSA 86.72, QED 0.57
Compound (SMILES): Oc1cc(/C=C\F)c2oc(-c3ccc(O)c(F)c3)nc2c1
InChIKey: GORQLKWDZKXABD-ARJAWSKDSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 289.24, ALogP 3.99, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Oc1ccc(-c2nc3cc(O)cc(Br)c3o2)c(F)c1
InChIKey: OSDJMOWFTIFDAM-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 324.11, ALogP 3.81, HBA 4, HBD 2, PSA 66.49, QED 0.71
Compound (SMILES): C/C=C\c1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
InChIKey: WNVKLBDWFKKZGT-IHWYPQMZSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 285.27, ALogP 4.08, HBA 4, HBD 2, PSA 66.49, QED 0.74
Compound (SMILES): C=Cc1cc(O)cc2nc(-c3ccc(O)cc3F)oc12
InChIKey: UWLQDINNZOCWIX-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 271.25, ALogP 3.69, HBA 4, HBD 2, PSA 66.49, QED 0.75
Compound (SMILES): Fc1ccc(N2CCN3CC2CCC3C(c2ccccc2)c2ccccc2)cc1
InChIKey: ZGGMVNUWXKNFNW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to dopamine transporter of rat striatum
Measurement: IC50 = 81.2 nM (pChEMBL 7.090000152587891)
Descriptors: MW 386.51, ALogP 5.31, HBA 2, HBD 0, PSA 6.48, QED 0.6
Compound (SMILES): Cn1c(/C(O)=C/C(=O)C(=O)O)cc2cc3c(cc21)OCO3
InChIKey: INWHRXUXJPMAGH-YHYXMXQVSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 289.24, ALogP 1.46, HBA 6, HBD 2, PSA 97.99, QED 0.5
Compound (SMILES): CCn1c(/C(O)=C/C(=O)C(=O)O)cc2ccccc21
InChIKey: XYQUODHBLYDZCJ-WQLSENKSSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory concentration against HIV-1 integrase mediated 3' processing reaction
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 259.26, ALogP 2.21, HBA 4, HBD 2, PSA 79.53, QED 0.5
Compound (SMILES): CCCN(CCC)C1CCc2ccc(O)cc2C1(C)C
InChIKey: JRSJNRHWKUKHRM-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 275.44, ALogP 4.11, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CC1(C)c2cc(O)ccc2CCC1NCC1CC1
InChIKey: KKWFCINPWIRORD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to human Mu opioid receptor expressed in CHO cells
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 245.37, ALogP 2.98, HBA 2, HBD 2, PSA 32.26, QED 0.86
Compound (SMILES): CCCCOc1cc(-c2nc3ccc(O)cc3o2)ccc1O
InChIKey: BJVMSZRSXULFSB-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 299.33, ALogP 4.08, HBA 5, HBD 2, PSA 75.72, QED 0.69
Compound (SMILES): Oc1ccc(-c2nc3cc(O)ccc3o2)cc1
InChIKey: DPAMLAKLEWYMGF-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 227.22, ALogP 2.91, HBA 4, HBD 2, PSA 66.49, QED 0.67
Compound (SMILES): CCCc1cc(O)cc2nc(-c3ccc(O)cc3)oc12
InChIKey: VHUQNFQIHPMAAE-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against human ER beta expressed in Escherichia coli was determined using [3H]17-beta-estradiol as radio ligand
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 269.3, ALogP 3.86, HBA 4, HBD 2, PSA 66.49, QED 0.76