lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: FIPYJDOEJWQULW-VGQIUGRMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 427.57, ALogP 4.73, HBA 3, HBD 2, PSA 83.47, QED 0.45
Compound (SMILES): NC(CCCCCCCCCCc1ccccc1)CCP(=O)(O)O
InChIKey: KARRQFDDSYYFAE-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 355.46, ALogP 4.64, HBA 2, HBD 3, PSA 83.55, QED 0.34
Compound (SMILES): COC(=O)CCC/C=C\C[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1NS(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: OICNDPFYFJKIKF-DVLGFBQHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 467.63, ALogP 5.34, HBA 4, HBD 1, PSA 72.47, QED 0.29
Compound (SMILES): COc1c(-c2ccco2)ccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: QMTSFMDPFYQGDZ-GOSISDBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]raclopride displacement.
Measurement: Ki = 582 nM (pChEMBL 6.239999771118164)
Descriptors: MW 331.42, ALogP 4.71, HBA 3, HBD 0, PSA 25.61, QED 0.68
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCCCC2
InChIKey: MOYCAFZXXXJGSU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 226.32, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.75
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)O
InChIKey: LOVYDWZWMHVHLJ-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 394.42, ALogP 3.71, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(F)cc34)[C@@H]1C2
InChIKey: BELXZBLLLPZNRW-MFJOXFORSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 443.58, ALogP 6.02, HBA 3, HBD 2, PSA 66.4, QED 0.39
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccc(O)cc34)[C@@H]1C2
InChIKey: ZXBHFWFKSIYJEK-MFJOXFORSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 441.59, ALogP 5.59, HBA 4, HBD 3, PSA 86.63, QED 0.37
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3csc4ccccc34)[C@@H]1C2
InChIKey: FLLSTOWANOUPLX-JCMHDSIZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Inhibition of [3H]- (+)-S-145 specific binding to human platelet membranes in TXA2 receptor (TP) assay
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 425.59, ALogP 5.88, HBA 3, HBD 2, PSA 66.4, QED 0.41
Compound (SMILES): OC[C@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: OTAVQVGDKQYPNZ-SANMLTNESA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity to human cloned 5-hydroxytryptamine 1B receptor in CHO cells by [3H]5-HT binding displacement.
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 444.58, ALogP 3.47, HBA 6, HBD 3, PSA 82, QED 0.37
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OC
InChIKey: AXAGGQQXMQHIFF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 99 nM (pChEMBL 7)
Descriptors: MW 387.46, ALogP 4.09, HBA 4, HBD 3, PSA 88.02, QED 0.31
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCCC2
InChIKey: GOXLVSZAUDIXPN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 212.3, ALogP 3.09, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): Fc1ccc(OCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: GHQBNTNSLQFLLN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 350.44, ALogP 4.84, HBA 2, HBD 1, PSA 28.26, QED 0.67
Compound (SMILES): CCN(CC)C(=O)[C@@]1(c2ccccc2)C[C@H]1C(C)N
InChIKey: JZWQQSJMOZMVFS-OTZYVQGASA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]-paroxetine binding on serotonin transporter of rat cerebral cortical synaptic membrane
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 260.38, ALogP 2.16, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): C[C@@H](NC1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1)c1ccccc1
InChIKey: UUCPSPVEDZDFNM-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity by displacement to human cloned 5-hydroxytryptamine 1D receptor in CHO cells by [3H]5-HT displacement.
Measurement: IC50 = 0.35 nM (pChEMBL 9.460000038146973)
Descriptors: MW 428.58, ALogP 4.5, HBA 5, HBD 2, PSA 61.77, QED 0.43
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(OS(=O)(=O)C(F)(F)F)c(OC)c1-3
InChIKey: VFZQJEHONJLING-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement.
Measurement: Ki = 403 nM (pChEMBL 6.389999866485596)
Descriptors: MW 441.47, ALogP 4.46, HBA 5, HBD 0, PSA 55.84, QED 0.51
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1C
InChIKey: XLYRJDQGVYBNRH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity to human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 371.46, ALogP 4.39, HBA 3, HBD 3, PSA 78.79, QED 0.33
Compound (SMILES): c1ccc(OCCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: NEAVYIKGAQRZEX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 346.47, ALogP 5.09, HBA 2, HBD 1, PSA 28.26, QED 0.63
Compound (SMILES): c1ccc(OCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: JSTVGIPYYFTPBE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 1280 nM (pChEMBL 5.889999866485596)
Descriptors: MW 332.45, ALogP 4.7, HBA 2, HBD 1, PSA 28.26, QED 0.69
Compound (SMILES): CCc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PDGILEDXASXMHL-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement.
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 293.41, ALogP 4.01, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1ccc(-c2ccccc2)c(O)c1-3
InChIKey: VEPWAMNFYDUZFF-HXUWFJFHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro affinity at human cloned Dopamine receptor D2A by [3H]-raclopride displacement.
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 327.43, ALogP 4.81, HBA 2, HBD 1, PSA 23.47, QED 0.69
Compound (SMILES): COC(=O)C(Cc1ccc(OCCOc2ccc3ccccc3c2)cc1)C(=O)OC
InChIKey: ULSSWORINRDNHT-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 1270 nM (pChEMBL 5.900000095367432)
Descriptors: MW 408.45, ALogP 3.8, HBA 6, HBD 0, PSA 71.06, QED 0.3
Compound (SMILES): c1ccc(COC[C@@H]2CCN(CCc3c[nH]c4ccc(-n5cnnc5)cc34)C2)cc1
InChIKey: HQTKJKBMUWZMCC-HXUWFJFHSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Measurement of agonist induced [35S]GTP-gamma-S, binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor.
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 401.51, ALogP 3.83, HBA 5, HBD 1, PSA 58.97, QED 0.49
Compound (SMILES): CCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: KUOMYSKEBPYIAO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Binding affinity towards human sphingosine 1-phosphate receptor 3 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.38, ALogP 5.24, HBA 4, HBD 3, PSA 88.02, QED 0.22
Compound (SMILES): C[C@H](CCc1ccccc1)N[C@H](C)[C@@H](O)c1ccc(O)cc1
InChIKey: PTGXAUBQBSGPKF-SPYBWZPUSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 299.41, ALogP 3.43, HBA 3, HBD 3, PSA 52.49, QED 0.73
Compound (SMILES): CC(C)(C)c1cc(/C=C\c2cccs2)cc2c1OCC2(C)C
InChIKey: CVHYSZGLJBKYOG-HJWRWDBZSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 312.48, ALogP 5.89, HBA 2, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(C(=O)NC2CC2)cc2c1OCC2(C)C
InChIKey: DARUDEIEANYQOK-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 287.4, ALogP 3.55, HBA 2, HBD 1, PSA 38.33, QED 0.9
Compound (SMILES): CC1CN(CCCc2ccccc2)C2C[C@H](N)CC1(c1cccc(O)c1)C2
InChIKey: DBPFGWTUHBQYTM-LGZXGLGHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Agonist activity at human cloned delta opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP[gammaS] binding
Measurement: EC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 364.53, ALogP 4.09, HBA 3, HBD 2, PSA 49.49, QED 0.84
Compound (SMILES): Cc1ccc(Cc2cncc(O)c2)cc1S(=O)(=O)O
InChIKey: SFGZPWOHNSNBLT-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: PUBCHEM_BIOASSAY: Estrogen Receptor-beta Coactivator Binding Inhibitors ELISA Secondary Assay. (Class of assay: confirmatory) [Related pubchem assays: 633 (Primary screen preceding this ELISA dose response confirmation assay.), 733 (Primary dose response assay preceding this ELISA dose response confirmation assay.)]
Measurement: IC50 = 352.73 nM (pChEMBL 6.449999809265137)
Descriptors: MW 279.32, ALogP 1.93, HBA 4, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): COc1ccc2c(c1)CCCc1c-2nc2ccccc2c1N
InChIKey: CNACZOSGTBZLLB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 290.37, ALogP 3.98, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1CCC2
InChIKey: OGJOZPSURDGIJG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 260.34, ALogP 3.97, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): CCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N1CCCC1CO)C(C)C
InChIKey: XJLATMLVMSFZBN-BZEOVNSFSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 385.51, ALogP 1.2, HBA 5, HBD 4, PSA 118.97, QED 0.24
Compound (SMILES): CC[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NC
InChIKey: ZUZHAPXKYPLQLC-ABAIWWIYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 360.41, ALogP 0.86, HBA 4, HBD 5, PSA 123.32, QED 0.35
Compound (SMILES): C/C(=N/Nc1ccc(C(=O)O)cc1)c1ccc(O)c(O)c1O
InChIKey: GJPJUKYQGUSUOO-PXNMLYILSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 302.29, ALogP 2.34, HBA 6, HBD 5, PSA 122.38, QED 0.34
Compound (SMILES): CCN(C)C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: BMGAUIUJEJQJTO-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 289.42, ALogP 3.75, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): NC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)O
InChIKey: MHWIEYHQINRSIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-delta (PPAR delta)
Measurement: EC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 384.43, ALogP 2.23, HBA 5, HBD 3, PSA 110.88, QED 0.45
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCN=C(N)N)CC1(c1cccc(O)c1)C2
InChIKey: CANLYCCFEOWQDM-ZUHYHGIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 23.3 nM (pChEMBL 7.630000114440918)
Descriptors: MW 463.63, ALogP 2.53, HBA 4, HBD 4, PSA 116.97, QED 0.35
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccc3c(c2)OCO3)cc1
InChIKey: SUCUIQQTIPILON-URXFXBBRSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 529.57, ALogP 2.5, HBA 9, HBD 5, PSA 155.45, QED 0.25
Compound (SMILES): Oc1ccc(CCNCCCCCCc2ccccc2)cc1
InChIKey: GWYOLALPGDHNBU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): CC(C)N1CCc2cccc3c2[C@H]1Cc1cccc(O)c1-3
InChIKey: UAKHJBZICLWRCE-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride fromd human Dopamine receptor D2A expressed in LtK- cells
Measurement: Ki = 1010 nM (pChEMBL 6)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): Oc1ccc(CCNCCCCc2ccccc2)cc1
InChIKey: FNRAWMBUHCSCSX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 65000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 269.39, ALogP 3.55, HBA 2, HBD 2, PSA 32.26, QED 0.72
Compound (SMILES): Oc1ccc(CCCNCCCCCc2ccccc2)cc1
InChIKey: HCVJFVZXTLAHRT-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 297.44, ALogP 4.33, HBA 2, HBD 2, PSA 32.26, QED 0.64
Compound (SMILES): COCCNC(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: XBMVFVILTOKBLZ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 305.42, ALogP 3.03, HBA 3, HBD 1, PSA 47.56, QED 0.87
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(C(N)=O)c1-3
InChIKey: DUINJXQXGUDXQC-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride fromd human Dopamine receptor D2A expressed in LtK- cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 278.36, ALogP 2.54, HBA 2, HBD 1, PSA 46.33, QED 0.87
Compound (SMILES): CO[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)O)C(C)(C)C)c1ccccc1
InChIKey: FOOIUOKCYUZPDW-YCLCTBJKSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9 (MMP-9)
Measurement: IC50 = 30400 nM (pChEMBL 4.519999980926514)
Descriptors: MW 558.72, ALogP 6.07, HBA 4, HBD 3, PSA 104.73, QED 0.22
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(Cc1ccccc1)CC3
InChIKey: PBBOPFQFJAEPAI-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride fromd human Dopamine receptor D2A expressed in LtK- cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 341.45, ALogP 5.02, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): COc1ccccc1-c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: LEQQCMUWPDWHHF-OAQYLSRUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]-raclopride fromd human Dopamine receptor D2A expressed in LtK- cells
Measurement: Ki = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 341.45, ALogP 5.11, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(C#N)c1-3
InChIKey: IOWHLLZHQXIVJB-MRXNPFEDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 260.34, ALogP 3.31, HBA 2, HBD 0, PSA 27.03, QED 0.73
Compound (SMILES): CCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: DWODCBQTCVFXPQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.32, ALogP 3.25, HBA 1, HBD 1, PSA 19.03, QED 0.79
Compound (SMILES): CC/C=C/N1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: IGDYPUKNLMTHLR-XCVCLJGOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 710 nM (pChEMBL 6.150000095367432)
Descriptors: MW 252.36, ALogP 4.15, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CN1N=C(N)c2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23
InChIKey: HOGVTUZUJGHKPL-HTVVRFAVSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against human immunodeficiency virus type 1 reverse transcriptase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 320.31, ALogP -1.89, HBA 10, HBD 4, PSA 142.25, QED 0.5
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccccc12
InChIKey: PEYNLAQGUNUQLY-OUKQBFOZSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 220.26, ALogP 2.2, HBA 3, HBD 3, PSA 86.76, QED 0.51
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N3CCOCC3)ccc21
InChIKey: LHOFTARJKUMVFG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 323.4, ALogP 3.68, HBA 3, HBD 1, PSA 46.5, QED 0.78
Compound (SMILES): O=c1ncn2nc(Sc3ccc(F)cc3F)ccc2c1-c1c(Cl)cccc1Cl
InChIKey: VEPKQEUBKLEPRA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase FRK (SINGLE PROTEIN), Homo sapiens
UniProt: P42685
Assay: Average Binding Constant for FRK; NA=Not Active at 10 uM
Measurement: Kd = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): CCc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: KCQGEEQDLXFPPZ-QGZVFWFLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]raclopride from human Dopamine receptor D2A
Measurement: Ki = 79.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 263.38, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1Cc1ccccc1
InChIKey: XNEILRWYILYORS-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 306.38, ALogP 4.57, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Clc1ccc(OCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1Cl
InChIKey: NLHVOHXLTQXDSJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 387.31, ALogP 5.62, HBA 2, HBD 1, PSA 28.26, QED 0.63
Compound (SMILES): Clc1ccc(OCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: YZLWLOOEGMGHIW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 352.87, ALogP 4.96, HBA 2, HBD 1, PSA 28.26, QED 0.72
Compound (SMILES): Cc1cc(C)c2c(c1)C(=O)C(=O)N2
InChIKey: HFZSCCJTJGWTDZ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 175.19, ALogP 1.44, HBA 2, HBD 1, PSA 46.17, QED 0.61
Compound (SMILES): CO[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCc1ccc(-c2ccccc2)c(C)c1)CC(=O)NO)C(C)(C)C)c1ccccc1
InChIKey: MDNBGABATBOAOY-YCLCTBJKSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 573.73, ALogP 5.49, HBA 5, HBD 4, PSA 116.76, QED 0.12
Compound (SMILES): Cc1cc(CCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)N[C@H](C)c2ccccc2)C(C)(C)C)ccc1-c1ccccc1
InChIKey: JJHRUUKMPWUYIB-HVOSOHGQSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 = 51000 nM (pChEMBL 4.289999961853027)
Descriptors: MW 557.74, ALogP 5.9, HBA 4, HBD 4, PSA 107.53, QED 0.16
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1Cc1ccccc1I
InChIKey: CNZSXTHEHFCADJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 5310 nM (pChEMBL 5.28000020980835)
Descriptors: MW 432.28, ALogP 5.17, HBA 1, HBD 1, PSA 19.03, QED 0.55
Compound (SMILES): CN1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: YOIQHSYPJYUDKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 310.41, ALogP 1.54, HBA 5, HBD 1, PSA 52.98, QED 0.79
Compound (SMILES): c1ccc(-n2c3c(c4ccccc42)C2CCC(C3)N2)cc1
InChIKey: MIZKDYBHLUZOTA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 274.37, ALogP 3.98, HBA 2, HBD 1, PSA 16.96, QED 0.71
Compound (SMILES): CN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: WYQXXIUOFPTASR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 16600 nM (pChEMBL 4.78000020980835)
Descriptors: MW 212.3, ALogP 2.86, HBA 1, HBD 1, PSA 19.03, QED 0.71
Compound (SMILES): NC(=S)/N=N/c1c(O)[nH]c2ccc(F)cc12
InChIKey: RSUWLJIANWBTGS-BUHFOSPRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 238.25, ALogP 2.34, HBA 3, HBD 3, PSA 86.76, QED 0.53
Compound (SMILES): c1ccc(OCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: KEWSAZZCCKCVHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 318.42, ALogP 4.31, HBA 2, HBD 1, PSA 28.26, QED 0.78
Compound (SMILES): Cc1ccc2[nH]c(O)c(/N=N/C(=N)S)c2c1
InChIKey: QSUCWNNIVUZPCI-BUHFOSPRSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 234.28, ALogP 3.13, HBA 3, HBD 4, PSA 84.59, QED 0.26
Compound (SMILES): c1ccc(C(CCN2C3CCC2c2c([nH]c4ccccc24)C3)c2ccccc2)cc1
InChIKey: ACYKYSGVGZMUIN-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 4520 nM (pChEMBL 5.340000152587891)
Descriptors: MW 392.55, ALogP 6.45, HBA 1, HBD 1, PSA 19.03, QED 0.41
Compound (SMILES): c1ccc(CCCCN2C3CCC2c2c(n(Cc4ccccc4)c4ccccc24)C3)cc1
InChIKey: FIRXDZAUSDKQNJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 420.6, ALogP 6.77, HBA 2, HBD 0, PSA 8.17, QED 0.3
Compound (SMILES): CN[C@@H](Cc1c(C)cc(O)cc1C)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: IWXDXQSRKMEUGG-AGDWLBJDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 determined by displacement of [3H]U-69593 from guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 661.85, ALogP 3.51, HBA 6, HBD 5, PSA 136.79, QED 0.14
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2CC1CN[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: MZZBNDGZTPEYGP-QHMGJUIVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for Opioid receptor kappa 1 determined by displacement of [3H]U-69593 from guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 647.82, ALogP 3.25, HBA 6, HBD 5, PSA 150.78, QED 0.15
Compound (SMILES): c1ccc(CCCCN2C3CCC2c2c(n(-c4ccccc4)c4ccccc24)C3)cc1
InChIKey: ZIKSLIAMFOSMMG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 406.57, ALogP 6.72, HBA 2, HBD 0, PSA 8.17, QED 0.32
Compound (SMILES): CC(C)n1c2c(c3ccccc31)C1CCC(C2)N1CCCCc1ccccc1
InChIKey: DPCGTROJFNXOEE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 2640 nM (pChEMBL 5.579999923706055)
Descriptors: MW 372.56, ALogP 6.31, HBA 2, HBD 0, PSA 8.17, QED 0.46
Compound (SMILES): Cn1c2c(c3ccccc31)C1CCC(C2)N1CCCCc1ccccc1
InChIKey: WSPJJPNQUVUIAC-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 344.5, ALogP 5.26, HBA 2, HBD 0, PSA 8.17, QED 0.57
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCc1cccnc1
InChIKey: JHJZSVHCUXVYQO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 12200 nM (pChEMBL 4.909999847412109)
Descriptors: MW 335.43, ALogP 4.4, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): CCC(C)[C@@H]1NC(=O)[C@@H](NC[C@@H](O)C[C@@H](Cc2ccccc2)C(=O)N[C@H]2c3ccccc3C[C@H]2O)Cc2ccc(cc2)OCCCCCNC1=O
InChIKey: ZXUOAWXMXWTRGE-ASZZIURCSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of virion associated RT activity relative to untreated, infected control in MT2 cells of HIV-1 237288 strain
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 698.9, ALogP 3.78, HBA 7, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): CCCCC1(O)c2nc3ccccc3c(N)c2CC1C
InChIKey: KAJOBKYNCXLYHH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 270.38, ALogP 3.39, HBA 3, HBD 2, PSA 59.14, QED 0.9
Compound (SMILES): COc1cc2nc(NC(=O)c3ccccc3)nc(O)c2cc1OC
InChIKey: STDAUJHFBQBVBF-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.32, ALogP 2.6, HBA 6, HBD 2, PSA 93.57, QED 0.77
Compound (SMILES): CN(C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)C1CC1
InChIKey: HNYCLIXXFVNJEY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 301.43, ALogP 3.89, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1cccc(Cl)c1CC2
InChIKey: WTSAZZJEZMYESQ-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 41040 nM (pChEMBL 4.389999866485596)
Descriptors: MW 280.76, ALogP 4.24, HBA 2, HBD 1, PSA 38.91, QED 0.67
Compound (SMILES): CCCCC1=C(C)Cc2c1nc1ccccc1c2N
InChIKey: GIQPLFPYJMGTFV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 252.36, ALogP 4.34, HBA 2, HBD 1, PSA 38.91, QED 0.88
Compound (SMILES): CC1=C(C)c2nc3ccccc3c(N)c2C1
InChIKey: JDBFUNKEBJSDBO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 210.28, ALogP 3.17, HBA 2, HBD 1, PSA 38.91, QED 0.72
Compound (SMILES): CNC(=O)CNC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO
InChIKey: MCDVAZDSWVFMGC-OAHLLOKOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki > 100 nM (pChEMBL 7)
Descriptors: MW 365.43, ALogP 0.75, HBA 5, HBD 4, PSA 116.76, QED 0.25
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1NCCC2
InChIKey: MUNJEFGPDSDLMV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 275.36, ALogP 3.84, HBA 3, HBD 2, PSA 50.94, QED 0.66
Compound (SMILES): Nc1c2c(nc3ccccc13)-c1ccccc1NCC2
InChIKey: DWFSIOVCWIRSFW-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 18900 nM (pChEMBL 4.71999979019165)
Descriptors: MW 261.33, ALogP 3.45, HBA 3, HBD 2, PSA 50.94, QED 0.65
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccccc1-c1ccccc1
InChIKey: IIWBQXFVMVWJRZ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 327.38, ALogP 4.39, HBA 2, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): COc1cccc(CN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIKey: ZSPZSZMUOMBLFZ-UHFFFAOYSA-N
Target: Rhodesain (SINGLE PROTEIN), Trypanosoma brucei rhodesiense
UniProt: Q95PM0
Assay: Inhibitory activity against Trypanosoma brucei rhodesiense cysteine protease rhodesain
Measurement: IC50 >> 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 2.73, HBA 3, HBD 0, PSA 46.61, QED 0.81
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)CN(CCCc1ccncc1)CC3
InChIKey: HRIFUBQUULPVIJ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 309.39, ALogP 3.69, HBA 2, HBD 1, PSA 31.92, QED 0.8
Compound (SMILES): CNC(=O)[C@@H](NC(=O)[C@H](CCCCOCc1ccccc1)CC(=O)NO)C(C)(C)C
InChIKey: NCIVMBVZAUECOS-IEBWSBKVSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 421.54, ALogP 2.16, HBA 5, HBD 4, PSA 116.76, QED 0.23
Compound (SMILES): CCCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: KUFOCIILMPNBEI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 240.35, ALogP 3.64, HBA 1, HBD 1, PSA 19.03, QED 0.85
Compound (SMILES): CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCCCc1ccccc1)CC(=O)NO
InChIKey: UICDMTYNXJBPNZ-PKTZIBPZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 453.58, ALogP 3.16, HBA 4, HBD 4, PSA 107.53, QED 0.2
Compound (SMILES): Nc1c2c(nc3ccccc13)CCCc1ccccc1-2
InChIKey: KNVYGKRLWWWPMH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 260.34, ALogP 3.97, HBA 2, HBD 1, PSA 38.91, QED 0.66
Compound (SMILES): OCCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2
InChIKey: QJONDYJKMHCZCZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 37300 nM (pChEMBL 4.429999828338623)
Descriptors: MW 274.34, ALogP 2.75, HBA 2, HBD 2, PSA 39.26, QED 0.9
Compound (SMILES): CNC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)CC(=O)NO
InChIKey: SNQRPCRWYVZYNW-YGRLFVJLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human fibroblast collagenase, matrix metalloprotease-1
Measurement: Ki = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 346.39, ALogP 0.47, HBA 4, HBD 5, PSA 123.32, QED 0.37
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCN1C2CCC1c1c([nH]c3ccccc13)C2
InChIKey: UVQGFDQHVVFXBZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 52100 nM (pChEMBL 4.28000020980835)
Descriptors: MW 371.44, ALogP 3.53, HBA 3, HBD 1, PSA 56.41, QED 0.72
Compound (SMILES): c1ccc2c3c([nH]c2c1)CC1CCC3N1CCCCc1nccs1
InChIKey: QQLXEKRGAGDWBA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 2230 nM (pChEMBL 5.650000095367432)
Descriptors: MW 337.49, ALogP 4.71, HBA 3, HBD 1, PSA 31.92, QED 0.68
Compound (SMILES): c1csc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIKey: MVZQFWPPZDOLHW-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 336.5, ALogP 5.31, HBA 2, HBD 1, PSA 19.03, QED 0.63
Compound (SMILES): COc1ccc(C(=O)Nc2nc(O)c3ccccc3n2)cc1
InChIKey: NUTZJXBATZNCQR-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 295.3, ALogP 2.6, HBA 5, HBD 2, PSA 84.34, QED 0.78
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCN1C2CCC1c1c([nH]c3ccc(F)cc13)C2
InChIKey: UWOJGRHXHUGQNA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 12300 nM (pChEMBL 4.909999847412109)
Descriptors: MW 403.46, ALogP 4.05, HBA 3, HBD 1, PSA 56.41, QED 0.67
Compound (SMILES): c1ccc2c(c1)CN(CCN1C3CCC1c1c([nH]c4ccccc14)C3)C2
InChIKey: CTQHCPZZSHQSPL-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against D2 receptor in rat corpus striatum using [3H]sulpiride as the radioligand
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 343.47, ALogP 4.25, HBA 2, HBD 1, PSA 22.27, QED 0.77
Compound (SMILES): CC(C)(C)c1cc(C(=O)c2cccs2)cc2c1OCC2(C)C
InChIKey: XLDKMNHAXYWQCC-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 314.45, ALogP 4.95, HBA 3, HBD 0, PSA 26.3, QED 0.73
Compound (SMILES): COc1ccc([C@H](NC[C@H](O)c2ccc(O)c(NS(C)(=O)=O)c2)C(=O)Nc2ccccc2)cc1
InChIKey: VSXPKEAEKKFCQL-GOTSBHOMSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P13945
Assay: Binding affinity towards human beta-3 adrenergic receptor expressed in CHO cells
Measurement: Ki = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 485.56, ALogP 2.78, HBA 7, HBD 5, PSA 136.99, QED 0.28
Compound (SMILES): COc1ccc2c(c1)CCc1c-2nc2ccccc2c1N
InChIKey: OEZAABQDNYILBC-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of neuronal uptake of Noradrenaline in rat brain homogenate
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 276.34, ALogP 3.59, HBA 3, HBD 1, PSA 48.14, QED 0.74
Compound (SMILES): CC(=O)Nc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: LDTJNZDBCMEMGA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 471.61, ALogP 3.5, HBA 6, HBD 2, PSA 82.08, QED 0.39
Compound (SMILES): Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1F
InChIKey: SGMZXGQIMCPURW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 450.54, ALogP 3.82, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): Fc1cc(F)cc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)c1
InChIKey: BLVVWPOJELUFFG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 450.54, ALogP 3.82, HBA 5, HBD 1, PSA 52.98, QED 0.44
Compound (SMILES): Fc1ccc(CCN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1
InChIKey: OIGIUWIAMJSRBS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Stimulation of [35S]GTP-gamma-S, binding in CHO cells expressing 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 432.55, ALogP 3.68, HBA 5, HBD 1, PSA 52.98, QED 0.46
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCN3CCCCC3)CC1(c1cccc(O)c1)C2
InChIKey: FXROOLOZZNPVGG-USJDDBKOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 489.7, ALogP 4.74, HBA 4, HBD 2, PSA 55.81, QED 0.56
Compound (SMILES): CCN(CCCCc1ccccc1)CCc1ccc(O)cc1
InChIKey: CJODMSRSFMFSCO-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2c (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2C NMDA receptor
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 297.44, ALogP 4.28, HBA 2, HBD 1, PSA 23.47, QED 0.7
Compound (SMILES): CC(C)(C)c1cc(-c2cn3ccsc3n2)cc2c1OCC2(C)C
InChIKey: XRSLWJGSCSCHSS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-Lipoxygenase (5-LOX)
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 326.47, ALogP 5.03, HBA 4, HBD 0, PSA 26.53, QED 0.63
Compound (SMILES): Cc1c(NC(=O)N2CCOCC2)ccc2c1c1ccccc1n2C(C)C
InChIKey: ZNFMHLDBJPAFEQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: The compound was evaluated in vitro for: human Neuropeptide Y receptor Y5 functional antagonism
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 351.45, ALogP 4.55, HBA 3, HBD 1, PSA 46.5, QED 0.74
Compound (SMILES): COc1cc(Cc2c(C)nc(N)nc2N)cc(OC)c1OC
InChIKey: KUPCMNHSRONILW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Plasmodium falciparum K1
UniProt: P13922
Assay: Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108N I164L DHFR)
Measurement: Ki = 1364.3 nM (pChEMBL 5.869999885559082)
Descriptors: MW 304.35, ALogP 1.57, HBA 7, HBD 2, PSA 105.51, QED 0.86
Compound (SMILES): C[C@@H]1CC(=O)N(CC#CCN2CCCC2)C1
InChIKey: VMGDLEOEFRXHLI-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity at [3H]PZ radiolabeled muscarinic M1 receptor in rat cortex.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 220.32, ALogP 0.95, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CCCc1cc(C2CCC(C)(C)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: FROPLQNRWKTHEE-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 1760 nM (pChEMBL 5.75)
Descriptors: MW 479.62, ALogP 6.48, HBA 5, HBD 1, PSA 73.86, QED 0.39
Compound (SMILES): CCCc1cc(C2CCC(F)(F)CC2)ccc1OCCCOc1cccc(C2OC(=O)NC2=O)c1
InChIKey: NSYZQVZYLLYVJH-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro binding affinity against human peroxisome proliferator activated receptor gamma
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 487.54, ALogP 6.09, HBA 5, HBD 1, PSA 73.86, QED 0.41
Compound (SMILES): O=C(O)c1ccc2cc(-c3ccc(O)c(C45CC6CC(CC(C6)C4)C5)c3)ccc2c1
InChIKey: LDGIHZJOIQSHPB-UHFFFAOYSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Binding affinity to retinoic acid receptor (RAR) gamma using [3H]CD 367 as radioligand
Measurement: Ki = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 398.5, ALogP 6.38, HBA 2, HBD 2, PSA 57.53, QED 0.54
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCCN=C(N)N)CC1(c1cccc(O)c1)C2
InChIKey: ZZQYXVBHUCVXMF-CPDVPPIYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Ability to displace [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain
Measurement: Ki = 13.2 nM (pChEMBL 7.880000114440918)
Descriptors: MW 477.65, ALogP 2.92, HBA 4, HBD 4, PSA 116.97, QED 0.25