lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSc1ncnc2[nH]cnc12
InChIKey: UIJIQXGRFSPYQW-UHFFFAOYSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 166.21, ALogP 1.07, HBA 4, HBD 1, PSA 54.46, QED 0.51
Compound (SMILES): COc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: HJSGUUPPOBQDHU-OAHLLOKOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards rat Dopamine receptor D2 by [3H]spiperone displacement.
Measurement: IC50 = 2162 nM (pChEMBL 5.670000076293945)
Descriptors: MW 265.36, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CN1CCc2cccc3c2[C@H]1Cc1cccc(OS(=O)(=O)C(F)(F)F)c1-3
InChIKey: AZFCGGUCEYWFCK-CQSZACIVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki = 386 nM (pChEMBL 6.409999847412109)
Descriptors: MW 383.39, ALogP 3.67, HBA 4, HBD 0, PSA 46.61, QED 0.59
Compound (SMILES): c1coc(CCCCN2C3CCC2c2c([nH]c4ccccc24)C3)c1
InChIKey: BBNMJCHVYDPLHH-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 320.44, ALogP 4.85, HBA 2, HBD 1, PSA 32.17, QED 0.68
Compound (SMILES): N[C@@H]1C[C@H]1c1ccccc1
InChIKey: AELCINSCMGFISI-DTWKUNHWSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of rat MAO-A using serotonin as substrate incubated for 1 hr
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1F
InChIKey: YFWUAIPFVJAYCH-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 375.42, ALogP 4.22, HBA 3, HBD 3, PSA 78.79, QED 0.34
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1ccc(C)c(OC)c1-3
InChIKey: SCCGREHYRSZMPG-GOSISDBHSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 307.44, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCC(N)CCP(=O)(O)O
InChIKey: IHLGWTMHFNRKTD-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.5, ALogP 5.36, HBA 2, HBD 3, PSA 83.55, QED 0.24
Compound (SMILES): N.O=P(O)(O)C(F)(F)c1ccc2cccc(C(F)(F)P(=O)(O)O)c2c1
InChIKey: YDKFTXIKBAOKDN-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Compound was evaluated for inhibitory constant against CD45
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 388.15, ALogP 3.29, HBA 2, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): CC(=O)c1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: ZAAVRXQHDCCUQJ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Affinity for dopamine receptor D1 binding measured by competition against [3H]-SCH- 23390 to rat striatal membrane
Measurement: Ki = 4690 nM (pChEMBL 5.329999923706055)
Descriptors: MW 277.37, ALogP 3.64, HBA 2, HBD 0, PSA 20.31, QED 0.74
Compound (SMILES): CCCN1CCc2cccc3c2[C@H]1Cc1cccc(OC)c1-3
InChIKey: PZJGVCFSNKRINT-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 293.41, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.84
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1O
InChIKey: BYMIMTPDQNLDHL-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.43, ALogP 3.79, HBA 4, HBD 4, PSA 99.02, QED 0.29
Compound (SMILES): CCCCCCCCOc1ccc(CNCCCP(=O)(O)O)cc1OCC
InChIKey: KSAATBXYGYJAQU-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.48, ALogP 4.48, HBA 4, HBD 3, PSA 88.02, QED 0.28
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C\CCCC(=O)O)[C@@H](NC(=O)c3ccsc3)[C@@H]1C2
InChIKey: JVNJZVOBIKGMCU-KRPAXRBOSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 375.53, ALogP 4.73, HBA 3, HBD 2, PSA 66.4, QED 0.51
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-XJFFXRDASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 427.57, ALogP 4.73, HBA 3, HBD 2, PSA 83.47, QED 0.45
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: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
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: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23,390 displacement.
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 394.42, ALogP 3.71, HBA 5, HBD 1, PSA 82.06, QED 0.34
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(=O)NCCCc2cccc3ccccc23)CCCCC1
InChIKey: ATTZUIWVKJIUFV-KYJUHHDHSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding in ELISA
Measurement: IC50 = 47 nM (pChEMBL 7.329999923706055)
Descriptors: MW 709.74, ALogP 2.29, HBA 7, HBD 7, PSA 226.25, QED 0.09
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: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
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: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Inhibition of cAMP formation evoked by the prostaglandin D2 receptor in human platelets
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
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 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 = 1.3 nM (pChEMBL 8.890000343322754)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 212.3, ALogP 3.09, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): CC12CCC(c3c1nc1ccccc1c3N)C2(C)C
InChIKey: KPUIFTXPWPFNOS-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 3.99, HBA 2, HBD 1, PSA 38.91, QED 0.77
Compound (SMILES): Fc1ccc(OCCCN2C3CCC2c2c([nH]c4ccccc24)C3)cc1
InChIKey: GHQBNTNSLQFLLN-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 148 nM (pChEMBL 6.829999923706055)
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 = 14 nM (pChEMBL 7.849999904632568)
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: Agonist-induced [35S]- GTPgammaS binding in CHO cells stably transfected with 5-hydroxytryptamine 1D receptor
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki > 2000 nM (pChEMBL 5.698999881744385)
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 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity to human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 205 nM (pChEMBL 6.690000057220459)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 262 nM (pChEMBL 6.579999923706055)
Descriptors: MW 332.45, ALogP 4.7, HBA 2, HBD 1, PSA 28.26, QED 0.69
Compound (SMILES): c1cc2[nH]cc(CCN3CCCCC3)c2cc1-n1cnnc1
InChIKey: SHPKDICOZRAQSP-UHFFFAOYSA-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 = 568 nM (pChEMBL 6.25)
Descriptors: MW 295.39, ALogP 2.78, HBA 4, HBD 1, PSA 49.74, QED 0.8
Compound (SMILES): CCc1ccc2c(c1OC)-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: PDGILEDXASXMHL-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki = 1030 nM (pChEMBL 5.989999771118164)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro affinity at Dopamine receptor D1 of rat striatum by [3H]SCH-23390 displacement.
Measurement: Ki = 9400 nM (pChEMBL 5.03000020980835)
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 gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 530 nM (pChEMBL 6.28000020980835)
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 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 = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 401.51, ALogP 3.83, HBA 5, HBD 1, PSA 58.97, QED 0.49
Compound (SMILES): COC1=C(C(=O)N[C@H](C=O)Cc2ccccc2)N(C)S(=O)(=O)c2ccccc21
InChIKey: JLQJPHGAXGVRMI-HNNXBMFYSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 400.46, ALogP 1.56, HBA 5, HBD 1, PSA 92.78, QED 0.74
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)=Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: RWTOGVAROQPURD-INIZCTEOSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 428.47, ALogP 1.36, HBA 6, HBD 1, PSA 102.01, QED 0.72
Compound (SMILES): CCCCCCCCCOc1c(Br)cc(CNCCCP(=O)(O)O)cc1OC
InChIKey: KUOMYSKEBPYIAO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O95136
Assay: Binding affinity towards human sphingosine 1-phosphate receptor 2 expressed in CHO cells was determined by using [33P]-S1P as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 180 nM (pChEMBL 6.75)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 312.48, ALogP 5.89, HBA 2, HBD 0, PSA 9.23, QED 0.67
Compound (SMILES): Cn1cccc1C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: ZAEMKGJZZJJJLD-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 311.43, ALogP 4.22, HBA 3, HBD 0, PSA 31.23, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(C(=O)NC2CC2)cc2c1OCC2(C)C
InChIKey: DARUDEIEANYQOK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
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: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Agonist activity at human cloned mu opioid receptor expressed in CHO cells assessed as stimulation of [35S]-GTP[gammaS] binding
Measurement: EC50 = 19500 nM (pChEMBL 4.710000038146973)
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: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 2818.4 nM (pChEMBL 5.550000190734863)
Descriptors: MW 279.32, ALogP 1.93, HBA 4, HBD 2, PSA 87.49, QED 0.84
Compound (SMILES): O=C(c1ncc[nH]1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: IAIUUZOKWHEOBW-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Inhibition of recombinant porcine PREP expressed in Escherichia coli using Suc-Gly-Pro-AMC as substrate preincubated for 30 mins followed by substrate addition and measured after 60 mins by multilabel counter analysis
Measurement: IC50 < 1 nM (pChEMBL 9)
Descriptors: MW 408.5, ALogP 2.6, HBA 4, HBD 1, PSA 86.37, QED 0.71
Compound (SMILES): CN1C(C(=O)N[C@H](C=O)Cc2ccccc2)Cc2cc3c(cc2S1(=O)=O)OCCO3
InChIKey: QBPALYJSSCSGPL-BHWOMJMDSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 430.48, ALogP 0.93, HBA 6, HBD 1, PSA 102.01, QED 0.71
Compound (SMILES): COc1ccc2c(c1)CCCc1c-2nc2ccccc2c1N
InChIKey: CNACZOSGTBZLLB-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 > 100000 nM (pChEMBL 4)
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: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of neuronal uptake of 5 - Hydroxytryptamine in rat brain homogenate
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
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: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human Matrix metalloprotease-8
Measurement: Ki = 100 nM (pChEMBL 7)
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: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 289.42, ALogP 3.75, HBA 2, HBD 0, PSA 29.54, QED 0.83
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@H](N)c1ccccc1)C(=O)O
InChIKey: NCJYNTULOJIUPY-NWVWQQAFSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was evaluated for inhibition of enkephalin degrading enzyme, aminopeptidase N(APN)
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 480.5, ALogP 4.03, HBA 4, HBD 4, PSA 129.72, QED 0.32
Compound (SMILES): NC(=O)C(Cc1ccc(OCCOc2ccc3c(c2)NCCC3)cc1)C(=O)O
InChIKey: MHWIEYHQINRSIW-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: In vitro transcription activation on human peroxisome proliferator activated receptor-gamma (PPAR gamma)
Measurement: EC50 = 2880 nM (pChEMBL 5.539999961853027)
Descriptors: MW 384.43, ALogP 2.23, HBA 5, HBD 3, PSA 110.88, QED 0.45
Compound (SMILES): COc1cc2c(cc1OC)S(=O)(=O)OC(C(=O)N[C@H](C=O)Cc1ccccc1)C2
InChIKey: LQRZTYSMBCPWTG-BUSXIPJBSA-N
Target: Calpain-1 catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P07384
Assay: Inhibitory concentration against MOLT-4 cells (human T-cell leukemia cell line)
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 419.46, ALogP 1.26, HBA 7, HBD 1, PSA 108, QED 0.53
Compound (SMILES): CC1CN(CCc2ccccc2)C2C[C@H](NC(=O)CCN=C(N)N)CC1(c1cccc(O)c1)C2
InChIKey: CANLYCCFEOWQDM-ZUHYHGIDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Ability to displace [3H]DADLE from Opioid receptor delta 1 of rat brain
Measurement: Ki = 56.5 nM (pChEMBL 7.25)
Descriptors: MW 463.63, ALogP 2.53, HBA 4, HBD 4, PSA 116.97, QED 0.35
Compound (SMILES): CC(C)(C)c1cc(/C=C2/SC(N)=NC2=O)cc2c1OCC2(C)C
InChIKey: LHPHUWHRXSEAME-MDWZMJQESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 330.45, ALogP 3.58, HBA 4, HBD 1, PSA 64.68, QED 0.8
Compound (SMILES): C[C@H](NC(=O)[C@@H](Cc1ccc(-c2ccccc2)cc1)CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: CWJPVKSBGVPXRD-DOXZYTNZSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Homo sapiens
UniProt: P15144
Assay: Compound was evaluated for inhibition of enkephalin degrading enzyme, aminopeptidase N(APN)
Measurement: Ki = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 418.43, ALogP 2.68, HBA 4, HBD 4, PSA 129.72, QED 0.46
Compound (SMILES): O=C(O)Cn1c(=O)c(=O)[nH]c2cc([N+](=O)[O-])c(-n3ccnc3)cc21
InChIKey: SPXYHZRWPRQLNS-UHFFFAOYSA-N
Target: Organic anion transporter 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TCC7
Assay: Inhibition of human OAT3
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 331.24, ALogP -0.13, HBA 8, HBD 2, PSA 153.12, QED 0.38
Compound (SMILES): CCCCCCCOC(=O)/C=C/c1ccc(O)c(O)c1
InChIKey: MVBSOBMQLAJJRB-CSKARUKUSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Inhibition of QD-labeled amyloid beta (1 to 42) (unknown origin) aggregation after 24 hrs by inverted fluorescence microscopic method
Measurement: EC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 278.35, ALogP 3.62, HBA 4, HBD 2, PSA 66.76, QED 0.33
Compound (SMILES): Oc1ccc(CCNCCCCCCc2ccccc2)cc1
InChIKey: GWYOLALPGDHNBU-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 279.38, ALogP 3.92, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OCC(=O)O)c(C(=O)O)c2)NC(=O)C(=O)O)CCCCC1)C(=O)NCCCc1cccc2ccccc12
InChIKey: KXQNRHHJZUCNQZ-NSOVKSMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Grb2 SH2 domain binding in MDA-MB-453 human breast carcinoma cell lysates
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 761.78, ALogP 1.04, HBA 9, HBD 8, PSA 280.62, QED 0.07
Compound (SMILES): Oc1ccc(CCNCCCCc2ccccc2)cc1
InChIKey: FNRAWMBUHCSCSX-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 43 nM (pChEMBL 7.369999885559082)
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/Grin2b (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism by electrical assays in Xenopus oocytes expressing the 1A/2B NMDA receptor
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
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: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki > 4000 nM (pChEMBL 5.3979997634887695)
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: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of human matrix metalloprotease-3 (MMP-3)
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki > 10000 nM (pChEMBL 5)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 3840 nM (pChEMBL 5.420000076293945)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 1763 nM (pChEMBL 5.75)
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: Antiviral activity was tested in cells acutely infected with HIV-1 RT (reverse transcriptase)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
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: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
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: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
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: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: In vitro inhibitory activity determined against human mitogen-activated protein kinase p38 alpha
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 436.27, ALogP 5.49, HBA 5, HBD 0, PSA 47.26, QED 0.43
Compound (SMILES): O=C1CCC(c2c(-c3ccc(F)cc3Cl)nc3ccccn23)=NN1c1c(Cl)cccc1Cl
InChIKey: HEYLBNKMXMMHAM-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 487.75, ALogP 6.63, HBA 4, HBD 0, PSA 49.97, QED 0.33
Compound (SMILES): CCc1cccc2c1-c1cccc3c1[C@@H](C2)N(C)CC3
InChIKey: KCQGEEQDLXFPPZ-QGZVFWFLSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro displacement of [3H]SCH-23390 binding to rat striatal Dopamine receptor D1
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 263.38, ALogP 4, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): O=C(c1cscn1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: KPPQFKCMNAJDHF-PMACEKPBSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Compound was evaluated for the inhibition of Prolyl endopeptidase (PEP) from pig kidney using Z-Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 5.9 nM (pChEMBL 8.229999542236328)
Descriptors: MW 425.55, ALogP 3.33, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1Cc1ccccc1
InChIKey: XNEILRWYILYORS-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 908 nM (pChEMBL 6.039999961853027)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 782 nM (pChEMBL 6.110000133514404)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 4876 nM (pChEMBL 5.309999942779541)
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: Liver carboxylesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23141
Assay: Inhibition of human liver CE1 expressed in sf21 cells
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of human matrix metalloprotease-2 (MMP-2)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
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: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Concentration required to inhibit the catalytic domain Matrix metalloprotease-2 using Nagase fluorogenic as a substrate.
Measurement: IC50 = 1790 nM (pChEMBL 5.75)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 432.28, ALogP 5.17, HBA 1, HBD 1, PSA 19.03, QED 0.55
Compound (SMILES): O=C(c1cncs1)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)CCCc1ccccc1
InChIKey: AVZYBGUUMIGDKC-OALUTQOASA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: Compound was evaluated for the inhibition of Prolyl endopeptidase (PEP) from pig kidney using Z-Gly-Pro-p-nitroanilide as substrate
Measurement: IC50 = 646 nM (pChEMBL 6.190000057220459)
Descriptors: MW 425.55, ALogP 3.33, HBA 5, HBD 0, PSA 70.58, QED 0.64
Compound (SMILES): CN1CCN(CCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1
InChIKey: YOIQHSYPJYUDKZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of [3H]5-HT from human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 310.41, ALogP 1.54, HBA 5, HBD 1, PSA 52.98, QED 0.79
Compound (SMILES): N.O=P(O)(O)C(F)(F)c1ccc2cc(C(F)(F)P(=O)(O)O)ccc2c1
InChIKey: PHJLYJHFQGNQLU-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Compound was evaluated for 50% inhibition of PTP1B using uM)
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 388.15, ALogP 3.29, HBA 2, HBD 4, PSA 115.06, QED 0.47
Compound (SMILES): c1ccc(-n2c3c(c4ccccc42)C2CCC(C3)N2)cc1
InChIKey: MIZKDYBHLUZOTA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 6605 nM (pChEMBL 5.179999828338623)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 2005 nM (pChEMBL 5.699999809265137)
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: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 38600 nM (pChEMBL 4.409999847412109)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 534 nM (pChEMBL 6.269999980926514)
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: Falcipain 2 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: Q9N6S8
Assay: Inhibitory activity against Falcipain-2
Measurement: IC50 = 43900 nM (pChEMBL 4.360000133514404)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 4007 nM (pChEMBL 5.400000095367432)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 396 nM (pChEMBL 6.400000095367432)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 determined by displacing [3H]-DSLET from rat brain membrane binding sites
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity for Opioid receptor delta 1 determined by displacing [3H]-DSLET from rat brain membrane binding sites
Measurement: Ki = 0.447 nM (pChEMBL 9.350000381469727)
Descriptors: MW 647.82, ALogP 3.25, HBA 6, HBD 5, PSA 150.78, QED 0.15
Compound (SMILES): Cc1ccc2c(c1)C(=O)C(=O)N2Cc1ccc(Cl)cc1
InChIKey: VSQRATQPXJILRW-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 285.73, ALogP 3.38, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): Cc1ccc(C)c(CN2C(=O)C(=O)c3cc(C)ccc32)c1
InChIKey: ABCIAVSYEOSYNR-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 279.34, ALogP 3.34, HBA 2, HBD 0, PSA 37.38, QED 0.79
Compound (SMILES): c1ccc(CCCCN2C3CCC2c2c(n(-c4ccccc4)c4ccccc24)C3)cc1
InChIKey: ZIKSLIAMFOSMMG-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 1210 nM (pChEMBL 5.920000076293945)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 705 nM (pChEMBL 6.150000095367432)
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: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 281 nM (pChEMBL 6.550000190734863)
Descriptors: MW 344.5, ALogP 5.26, HBA 2, HBD 0, PSA 8.17, QED 0.57
Compound (SMILES): CC(=O)Nc1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2
InChIKey: YCCKDSXKAGIMNB-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 261.36, ALogP 3.61, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): Fc1ccc2[nH]c3c(c2c1)C1CCC(C3)N1CCCc1cccnc1
InChIKey: JHJZSVHCUXVYQO-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma sites in guinea pig membrane using [3H](+)-3-PPP as the radioligand
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 335.43, ALogP 4.4, HBA 2, HBD 1, PSA 31.92, QED 0.77
Compound (SMILES): O=C1CCC(c2c(-c3cccc(C(F)(F)F)c3)nc3ccccn23)=NN1c1ccccc1Cl
InChIKey: UFQWDBJBCMEQBX-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 355 nM (pChEMBL 6.449999809265137)
Descriptors: MW 468.87, ALogP 6.2, HBA 4, HBD 0, PSA 49.97, QED 0.36
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 PBMC cells infected with HIV-1 237288 strain
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 698.9, ALogP 3.78, HBA 7, HBD 6, PSA 149.02, QED 0.18
Compound (SMILES): CCCN(C(=O)c1cc(C(C)(C)C)c2c(c1)C(C)(C)CO2)C1CC1
InChIKey: AJOWCZNUUCEEMV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 329.48, ALogP 4.67, HBA 2, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CCCCC1(O)c2nc3ccccc3c(N)c2CC1C
InChIKey: KAJOBKYNCXLYHH-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: In vitro inhibition of Butyrylcholinesterase from human plasma.
Measurement: IC50 = 81000 nM (pChEMBL 4.090000152587891)
Descriptors: MW 270.38, ALogP 3.39, HBA 3, HBD 2, PSA 59.14, QED 0.9
Compound (SMILES): O=c1ccc(-c2c(-c3ccc(F)cc3Cl)nc3ccccn23)nn1-c1ccccc1Cl
InChIKey: WFDFOPHPWGDOIZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 11 (SINGLE PROTEIN), Mus musculus
UniProt: Q9WUI1
Assay: Displacement of [gamma-33P]-ATP binding from active recombinant murine FLAG-Mitogen-activated protein kinase p38 beta fusion protein (GST-ATF2)
Measurement: IC50 = 171 nM (pChEMBL 6.769999980926514)
Descriptors: MW 451.29, ALogP 5.66, HBA 5, HBD 0, PSA 52.19, QED 0.36