lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: ZJOQXNGTEXFLLO-UHFFFAOYSA-N
Target: Macrophage metalloelastase (SINGLE PROTEIN), Homo sapiens
UniProt: P39900
Assay: Inhibition of matrix metalloprotease-12 (MMP-12)
Measurement: IC50 = 7689 nM (pChEMBL 5.110000133514404)
Descriptors: MW 378.41, ALogP 1.19, HBA 6, HBD 3, PSA 116.17, QED 0.54
Compound (SMILES): CN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-BBRMVZONSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Oc1ccc(C2=CCC[C@@H](CN3CC=C(c4ccccc4)CC3)C2)cc1
InChIKey: GHLIXCKZQCRDAX-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4.2 evaluated using [3H]spiperone
Measurement: Ki = 61.4 nM (pChEMBL 7.210000038146973)
Descriptors: MW 345.49, ALogP 5.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Clc1ccc([C@@H]2C[C@@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-SIKLNZKXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(C)cc1)N2C
InChIKey: QCRUGFCHRLZVTK-HRBLRVMOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 257.42, ALogP 4.36, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): O=C(CN1CCC(S(=O)(=O)c2ccccc2)CC1)c1ccc(F)cc1
InChIKey: AWOQAKSRRWIEFN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 361.44, ALogP 2.95, HBA 4, HBD 0, PSA 54.45, QED 0.77
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: SVFXPTLYMIXFRX-XJKSGUPXSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): N[C@H]1C[C@@H]1c1c[nH]c2ccccc12
InChIKey: WMUNIKSCJKEXKG-SCZZXKLOSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI as the radioligand
Measurement: Ki = 21.3 nM (pChEMBL 7.670000076293945)
Descriptors: MW 172.23, ALogP 1.98, HBA 1, HBD 2, PSA 41.81, QED 0.68
Compound (SMILES): Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccc(O)cc4)C3)CC2)cc1
InChIKey: VMTIAIJOJOQAEM-GOSISDBHSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4.2 evaluated using [3H]spiperone
Measurement: Ki = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 361.49, ALogP 5.07, HBA 3, HBD 2, PSA 43.7, QED 0.8
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccc(F)cc1)N2C
InChIKey: RRYKNJJWPDGZLY-VPSFDDGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 12.1 nM (pChEMBL 7.920000076293945)
Descriptors: MW 261.38, ALogP 4.19, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): O=P(O)(O)C(CCc1cccc2ccccc12)N[C@@H](Cc1ccc2c(c1)oc1ccccc12)c1nnn[nH]1
InChIKey: TUPJIGTXAYPCTF-BXXZMZEQSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 527.52, ALogP 5.26, HBA 6, HBD 4, PSA 137.16, QED 0.19
Compound (SMILES): Cc1cn2c(NC(=O)c3ccccc3)nc(-c3ccccc3)nc2n1
InChIKey: CQGMFKIUPNACMB-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Inhibition of human adenosine A3 receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 329.36, ALogP 3.35, HBA 5, HBD 1, PSA 72.18, QED 0.63
Compound (SMILES): COc1cccc2[nH]cc(C3CC3N)c12
InChIKey: SVXXIYYEEVIKRL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against the cloned human 5-hydroxytryptamine 2C receptor using [125I]DOI as the radioligand
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 202.26, ALogP 1.99, HBA 2, HBD 2, PSA 51.04, QED 0.78
Compound (SMILES): CCC[C@H]1C2CC[C@H](C[C@H]1c1ccccc1)N2C
InChIKey: ZWPCJQABQGIZIQ-VPSFDDGASA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 30.2 nM (pChEMBL 7.519999980926514)
Descriptors: MW 243.39, ALogP 4.05, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccc(F)cc1)[C@H]2c1ccccc1
InChIKey: OTLCKVZWBLLFNJ-JIRNRHONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 4.58 nM (pChEMBL 8.34000015258789)
Descriptors: MW 295.4, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1cc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)sc1C(=O)N[C@@H](CC(=O)O)C(=O)CSCc1ccccc1Cl
InChIKey: PZMBYHSWPUMKMR-FQEVSTJZSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against Caspase-4
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 641.15, ALogP 3.67, HBA 9, HBD 5, PSA 187.17, QED 0.17
Compound (SMILES): CCCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: NNNDXILSDZTFTR-QFBILLFUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CC(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: MSLSPRSRIMVUAY-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FSUVEHUIVCMLNZ-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCN[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-YOEHRIQHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC1C2Cc3ccc(O)cc3[C@@]1(C)CCN2CCCCC#N
InChIKey: ZBXVPKYRDYUGBD-FPCQFERPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9R0C9
Assay: Ki value determined against Sigma opioid receptor type 2 using [3H]DTG(5 nM) with 1uM dextrallorphan to mask sigma1 binding
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 298.43, ALogP 3.61, HBA 3, HBD 1, PSA 47.26, QED 0.86
Compound (SMILES): COc1cccc(CCC(N[C@@H](Cc2ccc3c(c2)oc2ccccc23)C(=O)O)P(=O)(O)O)c1OC
InChIKey: GQBWOUUDJJTOJU-QHELBMECSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 513.48, ALogP 4.33, HBA 6, HBD 4, PSA 138.46, QED 0.22
Compound (SMILES): O=S(=O)(c1ccc(F)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: RFHWREWMZPGWCN-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 383.44, ALogP 3.58, HBA 3, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1
InChIKey: VUJHWZDCLPHWMO-VIFPVBQESA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against Caspase-4
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 456.45, ALogP 0.4, HBA 8, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): O=S(=O)(c1ccc(Cl)cc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: BXUOVUWILQWARZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 399.89, ALogP 4.1, HBA 3, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): OC1c2ccccc2CCC12CCN(CCc1ccccc1)CC2
InChIKey: XKIGTQXAOLOQJD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 321.46, ALogP 3.99, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): O=c1[nH]c2ccccc2cc1O
InChIKey: BERPCVULMUPOER-UHFFFAOYSA-N
Target: D-amino-acid oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P14920
Assay: Binding affinity to biotinylated human recombinant DAAO by Biacore assay
Measurement: Kd = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 161.16, ALogP 1.23, HBA 2, HBD 2, PSA 53.09, QED 0.61
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccccc4O3)CC2)c(F)c1
InChIKey: HMDHSUIMQILHRP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 343.42, ALogP 4.37, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): C/N=C(\NCc1ccc(Cl)nc1)N[N+](=O)[O-]
InChIKey: SWHRDLPFZQFSLS-UHFFFAOYSA-N
Target: Acetylcholine receptor subunit beta-like 2 (SINGLE PROTEIN), Drosophila melanogaster
UniProt: P25162
Assay: Displacement of [3H]IMI from nicotinic acetylcholine receptor in Aphis craccivora (cowpea aphid) whole body membrane after 90 min by filter binding assay
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 243.65, ALogP 0.59, HBA 4, HBD 2, PSA 92.45, QED 0.27
Compound (SMILES): Nc1cccc2nc3ccccc3cc12
InChIKey: LOMMDWBTANPFEJ-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 194.24, ALogP 2.97, HBA 2, HBD 1, PSA 38.91, QED 0.44
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1
InChIKey: BZEURKGKCWHMON-LBPRGKRZSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against Caspase-4
Measurement: Ki = 92000 nM (pChEMBL 4.039999961853027)
Descriptors: MW 451.41, ALogP -0.26, HBA 8, HBD 5, PSA 200.06, QED 0.3
Compound (SMILES): Oc1ccc(C2=CCN(C[C@@H]3CCC=C(c4ccccc4)C3)CC2)cc1
InChIKey: RIRRORJZVJGNAL-LJQANCHMSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity towards human Dopamine receptor D4.2 evaluated using [3H]spiperone
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 345.49, ALogP 5.37, HBA 2, HBD 1, PSA 23.47, QED 0.81
Compound (SMILES): Clc1ccc([C@@H]2C[C@H](NCc3ccccc3)c3ccccc32)cc1Cl
InChIKey: FVVRXOHRSYEMTM-UGKGYDQZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 368.31, ALogP 6.36, HBA 1, HBD 1, PSA 12.03, QED 0.56
Compound (SMILES): CC(C)(C)N[C@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: IAXQDXIYZZJWKO-YJBOKZPZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 334.29, ALogP 5.96, HBA 1, HBD 1, PSA 12.03, QED 0.71
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C12CC3CC(CC(C3)C1)C2
InChIKey: LZCDAPDGXCYOEH-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 412.53, ALogP 6.68, HBA 2, HBD 1, PSA 46.53, QED 0.52
Compound (SMILES): CCN(C)[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: DDKXNVHSNBNSEK-MAUKXSAKSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 320.26, ALogP 5.52, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccccc21
InChIKey: FIGPOABEAKIBCL-WMLDXEAASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of reuptake of [3H]5-HT (20 nM) by serotonin transporter
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NC(CCc1cccc2cccnc12)P(=O)(O)O
InChIKey: AVFZYNJSZQOSLL-XADRRFQNSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 504.48, ALogP 4.86, HBA 5, HBD 4, PSA 132.89, QED 0.21
Compound (SMILES): CC(N[C@@H](Cc1ccc2c(c1)oc1ccccc12)C(=O)O)P(=O)(O)O
InChIKey: AVUQOEJJLMBSNY-SBNLOKMTSA-N
Target: Neprilysin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07861
Assay: In vitro inhibition of rat neutral endopeptidase
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 363.31, ALogP 2.7, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): CN1C2CC[C@@H]1C[C@@H](c1ccccc1)[C@H]2c1ccccc1
InChIKey: URXGPOFPBIBVGT-JIRNRHONSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity for [3H]DA (Dopamine transporter) uptake by striated synaptosomes
Measurement: Ki = 11.7 nM (pChEMBL 7.929999828338623)
Descriptors: MW 277.41, ALogP 4.42, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): COc1ccc(-c2ccc3cc(C(=O)O)ccc3c2)cc1C1(C)CCCCC1
InChIKey: SWIWERVMTLKNLQ-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Mus musculus
UniProt: P22605
Assay: Transactivation of GAL4-fused mouse RARbeta-LBD expressed in COS-7 cells after 24 hrs by bright-Glo reagent based assay
Measurement: EC50 = 0.83 nM (pChEMBL 9.079999923706055)
Descriptors: MW 374.48, ALogP 6.44, HBA 2, HBD 1, PSA 46.53, QED 0.57
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: VCWYKJKQZUPTQP-KRWDZBQOSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against Caspase-4
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 628.11, ALogP 2.75, HBA 10, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): CN(Cc1ccc(O)c(C(=O)O)c1)Cc1ccc(C(=O)N[C@@H](CC(=O)O)C(=O)CSCc2ccccc2Cl)s1
InChIKey: FIEQQFOHZKVJLV-NRFANRHFSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against Caspase-4
Measurement: Ki = 96000 nM (pChEMBL 4.019999980926514)
Descriptors: MW 591.11, ALogP 4.51, HBA 8, HBD 4, PSA 144.24, QED 0.21
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)s1)C(=O)CSCc1ccccc1Cl
InChIKey: ZOVHWLRITDMPBF-IBGZPJMESA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against Caspase-4
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 627.12, ALogP 3.36, HBA 9, HBD 5, PSA 187.17, QED 0.18
Compound (SMILES): CC(/C=C(\O)c1ccccc1)=N\[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O
InChIKey: WBFKLQRWFJZVOA-XVNKPXHSSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Activation of peroxisome proliferator activated receptor gamma measured by induction of 50% of maximum alkaline phosphatase activity, transfection assay in CV-1 cells
Measurement: EC50 = 21877.62 nM (pChEMBL 4.659999847412109)
Descriptors: MW 415.49, ALogP 5.32, HBA 4, HBD 2, PSA 79.12, QED 0.37
Compound (SMILES): Oc1nc2ccccc2n1C1CCN(CC2CCCCCCC2)CC1
InChIKey: JOVPNINDYCHWAC-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [3H][D-Ala2,D-Leu5]enkephalin binding to human Opioid receptor delta 1 in CHO cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 341.5, ALogP 4.74, HBA 4, HBD 1, PSA 41.29, QED 0.88
Compound (SMILES): COc1ccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: IMFCLGVHCSVYJJ-CMDGGOBGSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 442.6, ALogP 5.13, HBA 4, HBD 0, PSA 24.94, QED 0.43
Compound (SMILES): Oc1cccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: QKTJWQWKIRTLHI-DUXPYHPUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 226 nM (pChEMBL 6.650000095367432)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccn1
InChIKey: QTQMRBZOBKYXCG-MHZLTWQESA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 495.58, ALogP 4.94, HBA 6, HBD 2, PSA 91.76, QED 0.27
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C#Cc3ccc(C(=O)O)cc3)ccc21
InChIKey: CSXNWQRUNINKML-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR gamma
Measurement: Kd = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 384.5, ALogP 5.96, HBA 2, HBD 1, PSA 37.3, QED 0.55
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C(=O)Oc3ccc(C(=O)O)cc3)ccc21
InChIKey: HXFFKWLFGLGDNU-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Inhibition of [3H]ATRA binding to baculovirus expressed Retinoic acid receptor RAR gamma
Measurement: Kd = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 404.49, ALogP 5.78, HBA 4, HBD 1, PSA 63.6, QED 0.44
Compound (SMILES): CC1(C)CC=C(c2cccs2)c2cc(C(=O)Nc3ccc(C(=O)O)cc3)ccc21
InChIKey: RDUFCVJASUIVOF-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Antagonist activity at recombinant human RAR-gamma expressed in mammalian cells in presence of ATRA by luciferase reporter gene based transactivation assay
Measurement: IC50 > 3300 nM (pChEMBL 5.480999946594238)
Descriptors: MW 403.5, ALogP 5.81, HBA 3, HBD 2, PSA 66.4, QED 0.58
Compound (SMILES): O=C[C@H](CC(=O)O)NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)cc1
InChIKey: FMTZTJFXNZOBIQ-ZDUSSCGKSA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against Caspase-4
Measurement: Ki = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 450.43, ALogP 0.34, HBA 7, HBD 5, PSA 187.17, QED 0.32
Compound (SMILES): Oc1nc2c(c3nc(-c4ccccc4F)cn13)CN(Cc1c[nH]cn1)CC2
InChIKey: REPJMGVQZUBMEG-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 439 nM (pChEMBL 6.360000133514404)
Descriptors: MW 364.38, ALogP 2.52, HBA 6, HBD 2, PSA 82.34, QED 0.58
Compound (SMILES): COC(=O)C1Cc2c([nH]c3ccccc23)CN1
InChIKey: QZGCHMZBGHVZFB-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 230.27, ALogP 1.36, HBA 3, HBD 2, PSA 54.12, QED 0.73
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1cc(Cl)c([N+](=O)[O-])c2nc[nH]c12
InChIKey: YTMAQHHWGOVABH-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 = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 349.78, ALogP 1.95, HBA 5, HBD 2, PSA 104.16, QED 0.65
Compound (SMILES): O=C(OCC(O)CO)c1ccccc1Nc1ccnc2cc(Cl)ccc12
InChIKey: GWOFUCIGLDBNKM-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 372.81, ALogP 3.14, HBA 6, HBD 3, PSA 91.68, QED 0.58
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccc(F)cc4O3)CC2)c(F)c1
InChIKey: RJHAJYOHAGENKY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1cnc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSCc1ccccc1Cl
InChIKey: NAJZBQCCBCKDIT-IBGZPJMESA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against Caspase-4
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 623.07, ALogP 2.09, HBA 10, HBD 5, PSA 212.95, QED 0.17
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4cccc(F)c4O3)CC2)c(F)c1
InChIKey: GIUIKVQZCWGRMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 840 nM (pChEMBL 6.079999923706055)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1[nH]c(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SCFHGNMHMPSWDS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 545.64, ALogP 6.35, HBA 5, HBD 3, PSA 104.31, QED 0.16
Compound (SMILES): Cc1cc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: OBEYMPYDVQYKGH-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 545.64, ALogP 6.28, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): N#Cc1ccccc1S(=O)(=O)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: INHVEWGDJNLCCN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 390.45, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): N#Cc1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIKey: NPJOTTITGQHAPT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): O=S1(=O)c2ccccc2CCC12CCN(CCc1ccc(F)cc1F)CC2
InChIKey: MWKPULBVVRSUJC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 391.48, ALogP 3.76, HBA 3, HBD 0, PSA 37.38, QED 0.8
Compound (SMILES): NC(=O)c1cccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)c1
InChIKey: YPIODQRZHCEAGF-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 7143 nM (pChEMBL 5.150000095367432)
Descriptors: MW 408.47, ALogP 2.54, HBA 4, HBD 1, PSA 80.47, QED 0.8
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCc2ccccc2)CC1
InChIKey: XFTLHKDSWBEMSE-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 329.47, ALogP 3.17, HBA 3, HBD 0, PSA 37.38, QED 0.85
Compound (SMILES): O=S(=O)(c1ccccc1)C1CCN(CCc2ccc(F)cc2F)CC1
InChIKey: DZNPKDVRRVUXBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 365.45, ALogP 3.45, HBA 3, HBD 0, PSA 37.38, QED 0.81
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCc3ccc(F)cc3F)CC1)O2
InChIKey: ORRBREIXBAIZTQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 373.44, ALogP 4.38, HBA 3, HBD 0, PSA 21.7, QED 0.79
Compound (SMILES): NC(=O)c1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: BYFGXTUYWNOQIF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 408.47, ALogP 2.54, HBA 4, HBD 1, PSA 80.47, QED 0.8
Compound (SMILES): Cc1oc(-c2ccc(F)cc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: QTRNCEZOJHHDGS-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 = 257.04 nM (pChEMBL 6.590000152587891)
Descriptors: MW 564.61, ALogP 6.75, HBA 6, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): Cc1ccc(-c2cn3c(O)nc4c(c3n2)CN(Cc2ccccc2)CC4)cc1
InChIKey: CFHGKTQPFHVLQX-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 370.46, ALogP 3.97, HBA 5, HBD 1, PSA 53.66, QED 0.59
Compound (SMILES): Oc1nc2c(c3nc(-c4ccc(F)cc4F)cn13)CN(Cc1ccccc1)CC2
InChIKey: GDDQCBXGUOULOB-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 323 nM (pChEMBL 6.489999771118164)
Descriptors: MW 392.41, ALogP 3.94, HBA 5, HBD 1, PSA 53.66, QED 0.57
Compound (SMILES): COc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)cc1
InChIKey: DOQLVUGDHRFJIU-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 = 389.05 nM (pChEMBL 6.409999847412109)
Descriptors: MW 576.65, ALogP 6.62, HBA 7, HBD 2, PSA 110.89, QED 0.15
Compound (SMILES): Cc1oc(N2CCCCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: DERIKKLVDUCMKL-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 553.66, ALogP 5.93, HBA 7, HBD 2, PSA 104.9, QED 0.21
Compound (SMILES): COCCNc1nc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c(C)s1
InChIKey: SYDFMPOVAVBYLE-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 559.69, ALogP 5.47, HBA 8, HBD 3, PSA 109.78, QED 0.13
Compound (SMILES): O=C(O)[C@H](Cc1ccc2c(c1)oc1ccccc12)NCP(=O)(O)O
InChIKey: CRUVAUSVWLATAE-ZDUSSCGKSA-N
Target: Neprilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P08473
Assay: Inhibition of human somatic NEP
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.28, ALogP 2.31, HBA 4, HBD 4, PSA 120, QED 0.5
Compound (SMILES): Oc1cccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: TUOKYEFCFKERJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 881 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): Oc1ccccc1CCCN1CCN(CCOC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: GGOYWROJGGULMW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): COc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: KUUFDDVDVNEHHS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 982 nM (pChEMBL 6.010000228881836)
Descriptors: MW 444.62, ALogP 5.05, HBA 4, HBD 0, PSA 24.94, QED 0.41
Compound (SMILES): O=C(O)C[C@H](NC(=O)c1ccc(CNS(=O)(=O)c2ccc(O)c(C(=O)O)c2)nc1)C(=O)CSc1ccccc1Cl
InChIKey: URMGPEOQLIISAB-IBGZPJMESA-N
Target: Caspase-4 (SINGLE PROTEIN), Homo sapiens
UniProt: P49662
Assay: Inhibitory activity against Caspase-4
Measurement: Ki = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 608.05, ALogP 2.55, HBA 9, HBD 5, PSA 200.06, QED 0.18
Compound (SMILES): COc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: LQDLOQGQCCVLQR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 219 nM (pChEMBL 6.659999847412109)
Descriptors: MW 480.6, ALogP 5.33, HBA 4, HBD 0, PSA 24.94, QED 0.37
Compound (SMILES): c1ccc2c(c1)CCCC2C1=NCCN1
InChIKey: BYJAVTDNIXVSPW-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 200.28, ALogP 2.11, HBA 2, HBD 1, PSA 24.39, QED 0.74
Compound (SMILES): CC(c1ccccc1Cl)N1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: ICPHYGRATJRGHH-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity in CHO cells stably expressing cloned human Opioid receptor delta 1 by displacing radioligand [3H][D-Ala2,D-Leu5]enkephalin
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 355.87, ALogP 4.79, HBA 4, HBD 1, PSA 41.29, QED 0.73
Compound (SMILES): Cc1nc(-c2ccccc2)nn1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFKFJDGBNMVJFG-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 546.63, ALogP 5.67, HBA 7, HBD 2, PSA 106.34, QED 0.19
Compound (SMILES): Cc1cc(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)nn1-c1ccccc1
InChIKey: FNFHQRHNEJEITQ-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 545.64, ALogP 6.14, HBA 6, HBD 2, PSA 93.45, QED 0.18
Compound (SMILES): Cn1cc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: SPHKLMUBLYSWHJ-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 545.64, ALogP 6.05, HBA 6, HBD 2, PSA 93.45, QED 0.19
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4c(F)cccc4O3)CC2)c(F)c1
InChIKey: PCWXMSHXEKJUAY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 361.41, ALogP 4.51, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cc1sc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: NVBXTHUTCDVFTA-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 563.68, ALogP 6.47, HBA 7, HBD 2, PSA 101.41, QED 0.17
Compound (SMILES): Cc1ncsc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: RLEAWABYZLHNEG-VWLOTQADSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 486.59, ALogP 5.41, HBA 6, HBD 2, PSA 88.52, QED 0.28
Compound (SMILES): Fc1ccc(CCN2CCC3(CCc4ccccc4C3)CC2)c(F)c1
InChIKey: MXXYXEAKIQRROV-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Displacement of [3H]-dofetilide to HEK cells stably expressing hERG voltage-gated IKr potassium channel Kv11.1
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 341.44, ALogP 4.78, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cc1cc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)s2)no1
InChIKey: SHPPAHWNAZVTRS-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 567.67, ALogP 6.38, HBA 8, HBD 2, PSA 114.55, QED 0.17
Compound (SMILES): COc1ccc(C(=O)N2CCc3nc(O)n4cc(-c5ccccc5F)nc4c3C2)cc1
InChIKey: QCGAQTREEQRIAM-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 418.43, ALogP 3.45, HBA 6, HBD 1, PSA 79.96, QED 0.55
Compound (SMILES): Cc1ccc(-c2nc(CCOc3ccc(C[C@H](Nc4ccccc4C(=O)c4ccccc4)C(=O)O)cc3)c(C)o2)s1
InChIKey: GJMBGBJEWHGMAR-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 566.68, ALogP 6.98, HBA 7, HBD 2, PSA 101.66, QED 0.16
Compound (SMILES): Cc1ccc(C(=O)N2CCc3nc(O)n4cc(-c5ccccc5F)nc4c3C2)cc1
InChIKey: DVLSPCACOOOPDP-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 402.43, ALogP 3.75, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): Cc1ccccc1C(=O)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: WOARKEXQNGOBIE-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 402.43, ALogP 3.75, HBA 5, HBD 1, PSA 70.73, QED 0.55
Compound (SMILES): O=C(c1ccc(F)c(F)c1)N1CCc2nc(O)n3cc(-c4ccccc4F)nc3c2C1
InChIKey: UPWDXNIJQRMIJY-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5 (SINGLE PROTEIN), Homo sapiens
UniProt: P31644
Assay: Effective concentration against Gamma-aminobutyric acid A receptor, alpha 5
Measurement: EC50 = 491 nM (pChEMBL 6.309999942779541)
Descriptors: MW 424.38, ALogP 3.72, HBA 5, HBD 1, PSA 70.73, QED 0.53
Compound (SMILES): N#Cc1ccc(S(=O)(=O)C2CCN(CCc3ccc(F)cc3F)CC2)cc1
InChIKey: DQDFRZYUWQHTEY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki > 1500 nM (pChEMBL 5.823999881744385)
Descriptors: MW 390.46, ALogP 3.32, HBA 4, HBD 0, PSA 61.17, QED 0.79
Compound (SMILES): OC(CCc1ccccc1)CN1CCC2(CCc3cc(F)ccc3O2)CC1
InChIKey: JPTJNKGXZCFAFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 369.48, ALogP 3.98, HBA 3, HBD 1, PSA 32.7, QED 0.87
Compound (SMILES): Oc1cccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)c1
InChIKey: BNHLGYATHDKYII-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 113 nM (pChEMBL 6.949999809265137)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): COc1ccc2c(c1)CCC1(CCN(CCCC(=O)c3ccc(F)cc3)CC1)O2
InChIKey: FPWBHZULGMGZGF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) receptors stably expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 397.49, ALogP 4.66, HBA 4, HBD 0, PSA 38.77, QED 0.66
Compound (SMILES): Cc1sc(N2CCOCC2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: FFERMKNXYPVHFT-LJAQVGFWSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 571.7, ALogP 5.25, HBA 8, HBD 2, PSA 100.99, QED 0.22
Compound (SMILES): COCn1c(-c2ccccc2)nc(C)c1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: JFWURBLHPIGIDQ-YTTGMZPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 589.69, ALogP 6.42, HBA 7, HBD 2, PSA 102.68, QED 0.14
Compound (SMILES): Cc1oc(-c2ccncc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: YPRHASHUZKRPOO-PMERELPUSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 < 10000 nM (pChEMBL 5)
Descriptors: MW 547.61, ALogP 6.01, HBA 7, HBD 2, PSA 114.55, QED 0.18
Compound (SMILES): Oc1ccc(CCCN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: KEPMHFZSPIKKQX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 466.57, ALogP 5.03, HBA 4, HBD 1, PSA 35.94, QED 0.45
Compound (SMILES): Oc1ccc(CCCN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)cc1
InChIKey: RJIJZYPZGVMUQS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 872 nM (pChEMBL 6.059999942779541)
Descriptors: MW 430.59, ALogP 4.75, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): Cc1sc(-c2ccccc2)nc1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
InChIKey: LGUXIPVCUYLVPH-HKBQPEDESA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: In vitro transactivation of Peroxisome proliferator activated receptor alpha.
Measurement: EC50 = 1047.13 nM (pChEMBL 5.980000019073486)
Descriptors: MW 562.69, ALogP 7.08, HBA 6, HBD 2, PSA 88.52, QED 0.16
Compound (SMILES): O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCOc2ccc(Br)cc2)cc1)C(=O)O
InChIKey: HRFLBDUMTMBRKG-NDEPHWFRSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Ability to promote differentiation of C3H10T1/2 stem cells to adipocytes using lipogenesis assay mediated through activation of Peroxisome proliferator activated receptor gamma
Measurement: EC50 = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 560.44, ALogP 6.25, HBA 5, HBD 2, PSA 84.86, QED 0.16
Compound (SMILES): Oc1cccc(/C=C/CN2CCN(CCOC(c3ccccc3)c3ccccc3)CC2)c1
InChIKey: FTYZLCRFCPEXDW-CSKARUKUSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 866 nM (pChEMBL 6.059999942779541)
Descriptors: MW 428.58, ALogP 4.83, HBA 4, HBD 1, PSA 35.94, QED 0.53
Compound (SMILES): O=C(CCCN1CCC(O)(c2ccc(Cl)cc2)C1)c1ccc(F)cc1
InChIKey: BETHXCLHMRGYBW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity to human cloned 5HT1A receptor by radioligand binding assay
Measurement: Ki = 722.3 nM (pChEMBL 6.139999866485596)
Descriptors: MW 361.84, ALogP 4.04, HBA 3, HBD 1, PSA 40.54, QED 0.79
Compound (SMILES): Oc1ccc(/C=C/CN2CCN(CCOC(c3ccc(F)cc3)c3ccc(F)cc3)CC2)cc1
InChIKey: PLFIENBMRIJZNH-OWOJBTEDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibition of [3H]-5-HT (5-HT) in rat.
Measurement: IC50 = 391 nM (pChEMBL 6.409999847412109)
Descriptors: MW 464.56, ALogP 5.11, HBA 4, HBD 1, PSA 35.94, QED 0.48
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(Oc3ccccc3)cc2)C1=O
InChIKey: ADBJQPXZUYOOEQ-VLIAUNLRSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Affinity towards Matrix metalloprotease-9 (MMP-9)
Measurement: Ki < 2.1 nM (pChEMBL 8.678000450134277)
Descriptors: MW 354.41, ALogP 2.86, HBA 4, HBD 2, PSA 78.87, QED 0.64
Compound (SMILES): C[C@H](C(=O)NO)N1CC[C@@](C)(c2ccc(OCc3ccccc3)cc2)C1=O
InChIKey: BDLXCRNZHKNUCS-VFNWGFHPSA-N
Target: Disintegrin and metalloproteinase domain-containing protein 17 (SINGLE PROTEIN), Homo sapiens
UniProt: P78536
Assay: Inhibition of TACE
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 368.43, ALogP 2.65, HBA 4, HBD 2, PSA 78.87, QED 0.61
Compound (SMILES): CCCCOc1ccc(S(=O)(=O)N2C[C@@H](N3CCOCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: PDYICDUZWJCQQF-MAUKXSAKSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 427.52, ALogP 0.83, HBA 7, HBD 2, PSA 108.41, QED 0.36
Compound (SMILES): Nc1ccc(S(=O)(=O)N2CCc3cc(O)ccc3C2C(=O)NO)cc1
InChIKey: VVZFBVIPGIVQRI-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: Inhibition of matrix metalloprotease-14 (MMP-14)
Measurement: IC50 = 835 nM (pChEMBL 6.079999923706055)
Descriptors: MW 363.4, ALogP 0.77, HBA 6, HBD 4, PSA 132.96, QED 0.36
Compound (SMILES): COc1ccc(S(=O)(=O)N2C[C@@H](N3CCCCC3)C[C@@H]2C(=O)NO)cc1
InChIKey: ZZEIPXVXVCUKGA-XJKSGUPXSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: In vitro inhibitory activity against human recombinant matrix metalloprotease-13 (collagenase-3)
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 383.47, ALogP 0.82, HBA 6, HBD 2, PSA 99.18, QED 0.58
Compound (SMILES): O=C(NO)C1c2ccc(O)cc2CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: YVJXBWDNNWDVMN-UHFFFAOYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 393.38, ALogP 1.09, HBA 7, HBD 3, PSA 150.08, QED 0.4
Compound (SMILES): CNCCNS(=O)(=O)c1cccc2cnccc12
InChIKey: PJWUXKNZVMEPPH-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 Antagonists for NFkB Signaling Pathway. (Class of assay: confirmatory) 
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 0.73, HBA 4, HBD 2, PSA 71.09, QED 0.78