lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1c(C(c2ccccc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: NKESJWREPJJVKK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Integration of DNA by HIV -1 integrase
Measurement: IC50 = 38800 nM (pChEMBL 4.409999847412109)
Descriptors: MW 412.4, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): O=C(NCc1cccc(O)c1O)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: YZZGTSSEFVWOMC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 354.32, ALogP 1.98, HBA 6, HBD 5, PSA 139.98, QED 0.45
Compound (SMILES): COC(=O)NC1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: AAOGRFLITNLSTM-OAQYLSRUSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 459.61, ALogP 3.3, HBA 5, HBD 1, PSA 78.95, QED 0.62
Compound (SMILES): O=C(NNc1ccccc1)c1ccc2ccc(C(=O)O)c(O)c2n1
InChIKey: APDPIFQMXPZRHU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 323.31, ALogP 2.4, HBA 5, HBD 4, PSA 111.55, QED 0.55
Compound (SMILES): COc1cc(CNC(=O)c2ccc3ccc(C(=O)O)c(O)c3n2)cc(O)c1O
InChIKey: BAPWUHDXKLLFSQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of PIM1
Measurement: IC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 384.34, ALogP 1.99, HBA 7, HBD 5, PSA 149.21, QED 0.42
Compound (SMILES): CN(C)C(=O)C1CC2c3ccccc3Cc3ccccc3N2O1
InChIKey: CIIWLVZNBDXUIV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.93, HBA 3, HBD 0, PSA 32.78, QED 0.81
Compound (SMILES): c1ccc2c(c1)Cc1ccccc1N1OC(CN3CCOCC3)CC21
InChIKey: XCCCRVPCDJNFIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity for human cloned 5-hydroxytryptamine 2C receptor expressed in CHO cells using [3H]mesulergine as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 336.44, ALogP 3.17, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12
InChIKey: LMMWKBUULPTEDR-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): O=c1c(C(c2cnc3ccccc3c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: QKKOBIVTYGMKGS-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 463.45, ALogP 5.04, HBA 7, HBD 2, PSA 113.77, QED 0.38
Compound (SMILES): O=c1c(C(c2ccco2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: ZCWKVFZBZDIUDD-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 5900 nM (pChEMBL 5.230000019073486)
Descriptors: MW 402.36, ALogP 4.08, HBA 7, HBD 2, PSA 114.02, QED 0.47
Compound (SMILES): CCCN1CCC(CCC(=O)c2cc(Cl)c(N)cc2OC)CC1
InChIKey: RTGXFECGBWGZIS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Displacement of [3H]GR113808 from serotonin 5-HT4 receptor in Dunkin-Hartley guinea pigs striatal nuclei membranes incubated for 2 hrs by liquid scintillation counting
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 338.88, ALogP 4.02, HBA 4, HBD 1, PSA 55.56, QED 0.6
Compound (SMILES): Oc1ccc(C#CCN2CCC(Cc3ccccc3)CC2)cc1
InChIKey: YZFVGINTZAFMNW-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; GRIN1/GRIN2B (PROTEIN COMPLEX), Homo sapiens
UniProt: Q05586
Assay: Antagonist activity at GluN1A/GluN2B receptor (unknown origin) expressed in Xenopus oocytes by voltage clamp method
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.42, ALogP 3.7, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CSCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCCC1
InChIKey: LWCMKXYMIBQWPV-FQEVSTJZSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 523.48, ALogP 5.67, HBA 4, HBD 3, PSA 95.5, QED 0.37
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(F)(F)F)c2)c1F
InChIKey: SUJUCOWQSJUBAX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 423.34, ALogP 5.56, HBA 4, HBD 2, PSA 81.22, QED 0.32
Compound (SMILES): NC(=O)[C@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
InChIKey: WAAPEIZFCHNLKK-PELKAZGASA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15121
Assay: Binding affinity for human Aldose reductase 2 expressed in Escherichia coli
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): O=C(O)c1nc2c(O)nc3ccc([N+](=O)[O-])cc3n2n1
InChIKey: QAZCHQANHOZOBJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 275.18, ALogP 0.59, HBA 8, HBD 2, PSA 143.75, QED 0.51
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NCCN1CCCCC1
InChIKey: PSEIPXZUDCSBHO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62758
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor was determined in rat striatal membranes using [3H]GR-113808 as radioligand
Measurement: Ki = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 311.81, ALogP 2.15, HBA 4, HBD 2, PSA 67.59, QED 0.82
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)cc(O)c2O)c1F
InChIKey: JDTMICVYIGEKMI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 458.42, ALogP 3.65, HBA 7, HBD 4, PSA 141.99, QED 0.25
Compound (SMILES): NC(=O)[C@@H]1C[C@]2(NC(=O)NC2=O)c2cc(F)ccc2O1
InChIKey: WAAPEIZFCHNLKK-UFBFGSQYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine aldose reductase
Measurement: IC50 = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 279.23, ALogP -0.5, HBA 4, HBD 3, PSA 110.52, QED 0.6
Compound (SMILES): O=C(O)c1nc2c(O)nc3cc(Br)ccc3n2n1
InChIKey: MKVDNFIQJJIMQX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Functional antagonism at the N-methyl-D-aspartate glutamate receptor 1 was demonstarted by the ability to inhibit the binding of the channel-blocking agent [3H](+)-MK-801
Measurement: EC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 309.08, ALogP 1.44, HBA 6, HBD 2, PSA 100.61, QED 0.71
Compound (SMILES): CS(=O)(=O)CCCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)O)CCC1
InChIKey: XINCANZSFCTALF-NRFANRHFSA-N
Target: Integrin alpha-4/beta-1 (PROTEIN COMPLEX), Homo sapiens
UniProt: P05556
Assay: Inhibition of Very late antigen 4 (VLA-4) of Ramos cell adhesion to vascular cell adhesion molecule 1 (VCAM-1)
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 569.51, ALogP 4.74, HBA 5, HBD 3, PSA 129.64, QED 0.32
Compound (SMILES): COc1cc(C(=N)N)cc(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(C)c2F)c1OC
InChIKey: YCGYRXIXTWNRIN-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 486.48, ALogP 4.26, HBA 7, HBD 2, PSA 119.99, QED 0.36
Compound (SMILES): C[C@@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIKey: VBCKEAQWAHLODG-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 364.45, ALogP 5.44, HBA 4, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(O)C(=O)N(C)C)c2)c1F
InChIKey: JEHQZGZYUDYFOG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.45, ALogP 3.66, HBA 6, HBD 3, PSA 121.76, QED 0.37
Compound (SMILES): Nc1ncnc2c1ncn2C=C=CCO
InChIKey: TYQIYCWCVLIXPH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 203.21, ALogP 0.03, HBA 6, HBD 2, PSA 89.85, QED 0.67
Compound (SMILES): Nc1ccc(C(=O)c2ccccc2)cc1
InChIKey: RBKHNGHPZZZJCI-UHFFFAOYSA-N
Target: NS3 (SINGLE PROTEIN), Hepatitis C virus
UniProt: A3EZJ3
Assay: Dissociation constant for HCV NS3 protease substrate binding site
Measurement: Kd ~ 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 197.24, ALogP 2.5, HBA 2, HBD 1, PSA 43.09, QED 0.59
Compound (SMILES): CN1C2CC[C@@H]1C[C@H](OC(=O)c1ccccc1)[C@@H]2C(=O)OCCCc1ccccc1
InChIKey: LLAHJYBITWOMNU-FJPMACBPSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Compound was evaluated for the inhibition of [3H]mazindol binding to norepinephrine (NE) transporter
Measurement: IC50 = 25107 nM (pChEMBL 4.599999904632568)
Descriptors: MW 407.51, ALogP 3.87, HBA 5, HBD 0, PSA 55.84, QED 0.52
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2cccc(Cl)c2)CC1
InChIKey: KWILXWLMEXXFLT-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of human CX3C chemokine receptor 5 from GP120-membrane-based assay
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 598.21, ALogP 6.26, HBA 5, HBD 0, PSA 70.16, QED 0.25
Compound (SMILES): CCN(C(=O)OCc1ccccc1)C1CCN(CC[C@H](CN(C)S(=O)(=O)c2ccccc2)c2ccccc2)CC1
InChIKey: ZXGGAWLLOZVQTA-GDLZYMKVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibitory concentration, binding towards C-C chemokine receptor type 5 using [125I]-MIP-1 alpha as radioligand expressed on CHO cells
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 563.76, ALogP 5.6, HBA 5, HBD 0, PSA 70.16, QED 0.29
Compound (SMILES): c1ccc(CNCc2ccc(OCc3ccccc3)cc2)cc1
InChIKey: UDWWEWUMDPELDN-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human BChE using butyrylthiocholine iodide as substrate incubated for 1 mins by spectrophotometric Ellman's method
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 303.4, ALogP 4.56, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): O=C(O)c1ccc(C(c2c(O)oc3ccccc3c2=O)c2c(O)oc3ccccc3c2=O)cc1
InChIKey: QBFFFVNAKILYRI-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 456.41, ALogP 4.19, HBA 7, HBD 3, PSA 138.18, QED 0.37
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccc(Cl)c(Cl)c3)nc(N)c12
InChIKey: DVSGSWIPTYTWPR-CQSZACIVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 411.34, ALogP 6.21, HBA 4, HBD 1, PSA 56.73, QED 0.44
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3cccc(Cl)c3)nc(N)c12
InChIKey: AUONECWBDHODLJ-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): O=c1c(C(c2cc(OCc3ccccc3)cc(OCc3ccccc3)c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: UBUDOCGOSSGTEJ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 624.65, ALogP 7.65, HBA 8, HBD 2, PSA 119.34, QED 0.17
Compound (SMILES): O=c1c(Cc2cccc(Cc3c(O)oc4ccccc4c3=O)c2)c(O)oc2ccccc12
InChIKey: VQPZELLOLFSBTE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 426.42, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): CCN(CC)c1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: QLNHHOTXGCZZGM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 426.47, ALogP 5.38, HBA 5, HBD 2, PSA 84.46, QED 0.37
Compound (SMILES): CCNc1cccc(Oc2nc(Oc3cccc(C(=N)N)c3)c(F)c(C)c2F)c1
InChIKey: NXMALBNTNMNMPK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 398.41, ALogP 4.97, HBA 5, HBD 3, PSA 93.25, QED 0.39
Compound (SMILES): CC(c1ccccc1)n1c2ccccc2c2c(N)ncnc21
InChIKey: MROOOCJVUYFRAZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 27700 nM (pChEMBL 4.559999942779541)
Descriptors: MW 288.35, ALogP 3.78, HBA 4, HBD 1, PSA 56.73, QED 0.61
Compound (SMILES): O=c1c(C(c2ccc([N+](=O)[O-])cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: XBKXBRCTEOYKDB-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA byHIV-1 integrase
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 457.39, ALogP 4.4, HBA 8, HBD 2, PSA 144.02, QED 0.3
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2nc(-c3ccc(Cl)cc3)nc(N)c12
InChIKey: BPQQIMGQALKHSC-OAHLLOKOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): O=c1c(C(c2cccs2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: LRZNSPHQSNTJBS-UHFFFAOYSA-N
Target: NAD(P)H dehydrogenase [quinone] 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P15559
Assay: Inhibition of human recombinant NQO1 in presence of BSA
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 418.43, ALogP 4.55, HBA 7, HBD 2, PSA 100.88, QED 0.45
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(N3CCOCC3)c2)c1F
InChIKey: MZTGNURABCYXKX-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.45, ALogP 4.37, HBA 6, HBD 2, PSA 93.69, QED 0.44
Compound (SMILES): C[C@H](c1ccccc1)n1c2ccccc2c2c(N)nc(-c3ccccc3)nc21
InChIKey: VBCKEAQWAHLODG-MRXNPFEDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki = 6200 nM (pChEMBL 5.210000038146973)
Descriptors: MW 364.45, ALogP 5.44, HBA 4, HBD 1, PSA 56.73, QED 0.46
Compound (SMILES): OC(O)CC1NCC(O)C1O
InChIKey: QRXYEWPGDSAILC-UHFFFAOYSA-N
Target: Beta-glucosidase (SINGLE PROTEIN), Prunus avium
UniProt: Q43014
Assay: Inhibitory activity towards Beta-Glucosidase from Almond
Measurement: IC50 = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 163.17, ALogP -2.62, HBA 5, HBD 5, PSA 92.95, QED 0.29
Compound (SMILES): COc1ccc(C(=N)N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F
InChIKey: YFRQQLMNZPPWOI-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 456.45, ALogP 4.25, HBA 6, HBD 2, PSA 110.76, QED 0.41
Compound (SMILES): Cc1c(F)c(Oc2cccc(NC(N)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: AXFIMABPUCRVMM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 413.38, ALogP 4.03, HBA 5, HBD 4, PSA 136.34, QED 0.36
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(N)=O)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: FCOKYNRRXWKDSQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 412.4, ALogP 3.56, HBA 5, HBD 3, PSA 124.31, QED 0.4
Compound (SMILES): Cc1c(F)c(Oc2cccc(CC(=O)N(C)C)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: CYGDYBYYBCFUFR-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 440.45, ALogP 4.17, HBA 5, HBD 2, PSA 101.53, QED 0.42
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2cccc(C(=O)Nc3ccccc3)c2)c1F
InChIKey: JRPZODRBVTVHJE-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 474.47, ALogP 5.79, HBA 5, HBD 3, PSA 110.32, QED 0.23
Compound (SMILES): OC1CNC(CNCc2ccccc2)C1O
InChIKey: SXQQUIDMNYCBEU-UHFFFAOYSA-N
Target: Alpha-mannosidase (SINGLE PROTEIN), Glycine max
UniProt: Q9SEH8
Assay: Inhibitory activity towards Alpha-mannosidase from Jack bean
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 222.29, ALogP -0.53, HBA 4, HBD 4, PSA 64.52, QED 0.55
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2Cl)C(=O)c2nccs2)C1
InChIKey: CTVGDUDNNKYLJB-SCXVOSTRSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 678.26, ALogP 3.37, HBA 7, HBD 3, PSA 152.79, QED 0.14
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@H]2Cc2ccccc2)C(=O)N2CCCCC2)C1
InChIKey: ZRCOHDOAWXKMSA-CJZYSFCQSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of thrombin
Measurement: Ki = 825 nM (pChEMBL 6.079999923706055)
Descriptors: MW 643.83, ALogP 2.39, HBA 5, HBD 3, PSA 143.14, QED 0.24
Compound (SMILES): CC(C)c1ccc(CCCN2CC(=O)N(CC(=O)N[C@@H](CC3CCCN(C(=N)N)C3)C(=O)c3nccs3)[C@H](Cc3ccccc3)C2=O)cc1
InChIKey: WTMKRIUTCMULGY-WTZZRBGHSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory concentration required against thrombin was determined
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 685.9, ALogP 3.84, HBA 7, HBD 3, PSA 152.79, QED 0.13
Compound (SMILES): O=S1(=O)c2cccc3cccc(c23)N1CCCCN1CCN(c2ccc(F)cc2)CC1
InChIKey: ZRCNTFMWQUJZCU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5HT2A receptor in rat cortical membranes incubated for 15 mins by liquid scintillation spectrometry
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 439.56, ALogP 4.09, HBA 4, HBD 0, PSA 43.86, QED 0.54
Compound (SMILES): Cc1c(F)c(Oc2cccc(C(=O)N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2O)c1F
InChIKey: PLQZURZWZWZNAM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory potency was measured against human thrombin
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 442.42, ALogP 3.94, HBA 6, HBD 3, PSA 121.76, QED 0.39
Compound (SMILES): O=c1c(Cc2ccccc2Cc2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: WFXYWCUBQCXIPV-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 426.42, ALogP 4.49, HBA 6, HBD 2, PSA 100.88, QED 0.44
Compound (SMILES): O=C1C(=Cc2ccc(O)c(O)c2)C(=O)c2ccccc21
InChIKey: HNKTYJVAICSKHB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56 Lck tyrosine kinase
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 266.25, ALogP 2.56, HBA 4, HBD 2, PSA 74.6, QED 0.47
Compound (SMILES): Cc1c(F)c(Oc2cccc(CN)c2)nc(Oc2cccc(C(=N)N)c2)c1F
InChIKey: GJHKKJHVSXUANP-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 384.39, ALogP 4, HBA 5, HBD 3, PSA 107.24, QED 0.44
Compound (SMILES): Cc1c(C)n([C@H](C)c2ccccc2)c2ncnc(N[C@H](C)c3ccccc3)c12
InChIKey: PQWKBENBHSNINP-IEBWSBKVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 370.5, ALogP 5.83, HBA 4, HBD 1, PSA 42.74, QED 0.48
Compound (SMILES): C[C@H](c1ccccc1)N1C(=O)C2(CCCC2)C2=C1N=C(c1ccccc1)NC2N
InChIKey: LEOYWLCAMRAKMT-QRIPLOBPSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 386.5, ALogP 3.7, HBA 4, HBD 2, PSA 70.72, QED 0.85
Compound (SMILES): N=C(N)N1CCCC(C[C@H](NC(=O)CN2C(=O)CN(CCCc3ccccc3)C(=O)[C@@H]2Cc2ccc3ccccc3c2)C(=O)c2nccs2)C1
InChIKey: RDLVGARUIUOEQM-JQIIOYNJSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against human thrombin
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 693.87, ALogP 3.87, HBA 7, HBD 3, PSA 152.79, QED 0.11
Compound (SMILES): Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2NS(C)(=O)=O)c1F
InChIKey: ZUWOHLACCFNSLD-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 491.52, ALogP 3.97, HBA 7, HBD 3, PSA 130.63, QED 0.32
Compound (SMILES): Cc1c(F)c(Oc2cccc(N(C)C)c2)nc(Oc2cc(C(=N)N)ccc2N)c1F
InChIKey: NKBHNRUEAAWSDM-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 413.43, ALogP 4.19, HBA 6, HBD 3, PSA 110.48, QED 0.32
Compound (SMILES): O=c1c(C(c2ccc(OCc3ccccc3)cc2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: YNYINRRBDWLGDC-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 518.52, ALogP 6.07, HBA 7, HBD 2, PSA 110.11, QED 0.28
Compound (SMILES): Cc1c(C)n([C@@H](C)c2ccccc2)c2nc(-c3ccccc3)nc(O)c12
InChIKey: PBKMOEOUERQYOC-INIZCTEOSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Radioligand binding assay for [3H]NECA affinity towards adenosine A2A receptor of rat striatum
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 343.43, ALogP 5.03, HBA 4, HBD 1, PSA 50.94, QED 0.57
Compound (SMILES): COc1c(O)cc(C(=N)N)cc1Oc1nc(Oc2cccc(C(=O)N(C)C)c2)c(F)c(C)c1F
InChIKey: ONOANIQOXJFWMK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory constant against human coagulation factor II (thrombin) for selectivity within coagulation cascade
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 472.45, ALogP 3.95, HBA 7, HBD 3, PSA 130.99, QED 0.35
Compound (SMILES): COc1ccc2c(c1)C(=O)/C(=C/c1cc(Br)c(O)c(Br)c1)C2=O
InChIKey: CRBHBMXMUBXVEW-UUILKARUSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src tyrosine kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 438.07, ALogP 4.39, HBA 4, HBD 1, PSA 63.6, QED 0.56
Compound (SMILES): O=c1c(C(c2ccc3ccccc3c2)c2c(O)oc3ccccc3c2=O)c(O)oc2ccccc12
InChIKey: OEAPSBDDSHWTGR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against 3'-processing of DNA by HIV-1 integrase
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 462.46, ALogP 5.64, HBA 6, HBD 2, PSA 100.88, QED 0.35
Compound (SMILES): Cc1ccc2c(c1)C(=O)N(CCCCN1CCC(n3c(=O)oc4ccccc43)CC1)S2(=O)=O
InChIKey: MQRCKTYDHDXFKE-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 0.099 nM (pChEMBL 10)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): CCCCCCC[C@H](CC)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: XJOGOXCVUUHNTA-WNRNVDISSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza B virus (strain B/Lee/1940)
UniProt: P03474
Assay: Inhibitory activity against influenza B neuraminidase from influenza virus neuraminidase B/Lee/40.
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 354.49, ALogP 2.76, HBA 4, HBD 3, PSA 101.65, QED 0.5
Compound (SMILES): CC[C@@H](CCC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: WEUWRQVKQNNAEK-INDMIFKZSA-N
Target: Sialidase (SINGLE PROTEIN), Clostridium perfringens
UniProt: P10481
Assay: Inhibition of Clostridium perfringenes neuraminidase activity using 4-methylumbelliferyl-1-alpha-D-N-acetylneuramic acid sodium salt hydrate as substrate by fluorescence based assay
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 366.5, ALogP 2.76, HBA 4, HBD 3, PSA 101.65, QED 0.61
Compound (SMILES): CC[C@@H](CC1CCCCC1)O[C@@H]1C=C(C(=O)O)C[C@H](N)[C@H]1NC(C)=O
InChIKey: AQRGYVZHOSSLOY-WNRNVDISSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza virus neuraminidase A
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 352.48, ALogP 2.37, HBA 4, HBD 3, PSA 101.65, QED 0.65
Compound (SMILES): CCC[C@@H](NC(=O)N1C(=O)C(CC)(CC)[C@@H]1Oc1ccc(C(=O)N2CCN(C)CC2)cc1)c1ccc2c(c1)OCO2
InChIKey: ZSDCIRYNTCVTMF-GIGWZHCTSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: The compound was tested for inhibition of thrombin with a preincubation time of 15 min
Measurement: IC50 = 78760 nM (pChEMBL 4.099999904632568)
Descriptors: MW 564.68, ALogP 4.41, HBA 7, HBD 1, PSA 100.65, QED 0.45
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3cc(F)ccc32)CC1
InChIKey: GUROZSUTVHXVSF-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 0.084 nM (pChEMBL 10.079999923706055)
Descriptors: MW 473.53, ALogP 3, HBA 7, HBD 0, PSA 92.83, QED 0.51
Compound (SMILES): CC(=O)CN1C(=O)c2ccccc2S1(=O)=O
InChIKey: FIKYUYWVOVLHRS-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 239.25, ALogP 0.42, HBA 4, HBD 0, PSA 71.52, QED 0.75
Compound (SMILES): COc1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: UPBBTGBTRMORRK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 499 nM (pChEMBL 6.300000190734863)
Descriptors: MW 485.56, ALogP 2.86, HBA 8, HBD 0, PSA 102.06, QED 0.47
Compound (SMILES): O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21
InChIKey: OPECBHGHSFBITB-UHFFFAOYSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) [Related pubchem assays: 1379 ]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 249.27, ALogP 3.06, HBA 3, HBD 1, PSA 46.17, QED 0.89
Compound (SMILES): COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)cc(F)c1F
InChIKey: MFEARMWUWKRDRV-BQQUOAEZSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 14.4 nM (pChEMBL 7.840000152587891)
Descriptors: MW 454.49, ALogP 5.78, HBA 4, HBD 1, PSA 47.28, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)-c1nc(NCC3CCN(C(=O)C(C)C)CC3)sc1CCO2
InChIKey: WGLNVHKYHOJDNU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity against rat neuropeptide Y1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 399.56, ALogP 4.36, HBA 5, HBD 1, PSA 54.46, QED 0.83
Compound (SMILES): CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: GMCCBRBEVQXKMD-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity against rat neuropeptide Y1 receptor
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 373.5, ALogP 4.11, HBA 4, HBD 1, PSA 45.23, QED 0.88
Compound (SMILES): COc1cccc(N(C)Cc2cnc3nc(N)nc(N)c3c2C)c1
InChIKey: NBUSWHDRSYSCKC-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 324.39, ALogP 2.14, HBA 7, HBD 2, PSA 103.18, QED 0.76
Compound (SMILES): Cc1c(CNc2ccc(Br)cc2)cnc2nc(N)nc(N)c12
InChIKey: XPCJHZXMQUMYFF-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 359.23, ALogP 2.87, HBA 6, HBD 3, PSA 102.74, QED 0.66
Compound (SMILES): Cc1c(CNc2cccc(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: MOIOQFQHLYFHRU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibition of dihydrofolate reductase (DHFR) from Toxoplasma gondii(tg)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 314.78, ALogP 2.76, HBA 6, HBD 3, PSA 102.74, QED 0.69
Compound (SMILES): CCCN1CCC(c2cccnc2)C1
InChIKey: UIWBBOCIFDQWIF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibitory concentration against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 190.29, ALogP 2.28, HBA 2, HBD 0, PSA 16.13, QED 0.73
Compound (SMILES): CCCN1CCC(c2cccc(S(C)(=O)=O)c2)C1
InChIKey: RJYDYJIGFDPBRL-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Inhibitory concentration against [3H]spiperone binding to Dopamine receptor D3 expressed in CHO-K1 cells
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 267.39, ALogP 2.29, HBA 3, HBD 0, PSA 37.38, QED 0.84
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2noc3cc(F)ccc23)CC1
InChIKey: LIWHOEWNGHFGGB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 421.47, ALogP 3.86, HBA 5, HBD 1, PSA 81.59, QED 0.68
Compound (SMILES): O=[N+]([O-])[C@H]1C(c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)cc1
InChIKey: INEZMESPIHIHHF-LQKDOSGMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 468.35, ALogP 4.93, HBA 5, HBD 1, PSA 79.5, QED 0.42
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(O)c2)N1Cc1cccnc1
InChIKey: WWFSTTKCQATYGJ-FCRIIEAOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 498.33, ALogP 4.16, HBA 6, HBD 2, PSA 116.8, QED 0.31
Compound (SMILES): COC(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C)C(C)C
InChIKey: ZYLBZJKJNAYAFU-AVGNSLFASA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Binding affinity for porcine Pancreatic elastase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 423.43, ALogP 1.63, HBA 5, HBD 2, PSA 104.81, QED 0.65
Compound (SMILES): Oc1cc(C2CCNCC2)on1
InChIKey: YYOYGSTYWVHCJR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human Glu-plasminogen/fibrinogen interaction in HEPES buffer assessed as inhibition of lysis of thrombin-induced clot preincubated for 15 mins prior to thrombin addition measured for 15 hrs by clot-lysis buffer assay
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 168.2, ALogP 0.85, HBA 4, HBD 2, PSA 58.29, QED 0.65
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: UDLXKQIXEQMPBZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes
Measurement: Ki = 1.23 nM (pChEMBL 8.90999984741211)
Descriptors: MW 429.5, ALogP 1.42, HBA 7, HBD 0, PSA 79.39, QED 0.73
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCN(c2cccc3c2OCCO3)CC1
InChIKey: MNGOGZQMMAJHCK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested for its potency against 5-hydroxytryptamine 1A receptor in rat frontal cortex membranes (experiment 1)
Measurement: Kd = 0.6607 nM (pChEMBL 9.180000305175781)
Descriptors: MW 421.5, ALogP 2.66, HBA 6, HBD 0, PSA 62.32, QED 0.53
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc3c2OCCO3)CC1)c1ccc(F)cc1
InChIKey: FUJSCJDKCCXQSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor of rat frontal cortex membranes
Measurement: Ki = 1.047 nM (pChEMBL 8.979999542236328)
Descriptors: MW 413.49, ALogP 2.93, HBA 5, HBD 1, PSA 54.04, QED 0.71
Compound (SMILES): Cn1nc(C2=CCN(CCC3OCCc4cc(C(N)=O)ccc43)CC2)c2ccc(F)cc21
InChIKey: MWMKLQFOQVUILF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 434.52, ALogP 3.6, HBA 5, HBD 1, PSA 73.38, QED 0.67
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: WRNKIDLXXXIELU-IEBWSBKVSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): Cc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIKey: CQWCKQOYMCYQST-RZFJZAQRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Ability to induce human IL-6 assay in A549 lung carcinoma cell line.
Measurement: EC50 = 10.2 nM (pChEMBL 7.989999771118164)
Descriptors: MW 420.5, ALogP 5.94, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): O=C1C=CC(=O)c2ncccc21
InChIKey: NVJSPQCVDHGYRE-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibitory Activity against Recombinant Human PTP1
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 159.14, ALogP 1.02, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): C/C=C1\C2C=C(C)C[C@]1(N)c1ccc(O)nc1C2(C)C
InChIKey: GOFZQPREDCMUON-SVVPGJMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Binding affinity towards Acetylcholinesterase from fetal bovine serum
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 270.38, ALogP 3.14, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): Cc1c(CNc2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: DCPBQWMARMWVCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of Pneumocystis carinii dihydrofolate reductase
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 349.23, ALogP 3.42, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): O=[N+]([O-])[C@H]1C(c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)c(O)c1
InChIKey: NMYPTUIZBNECAG-ZPUYXXQXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 484.35, ALogP 4.63, HBA 6, HBD 2, PSA 99.73, QED 0.31
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: PHQUSKHDKPDYRN-XDQLBQEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 950 nM (pChEMBL 6.019999980926514)
Descriptors: MW 482.33, ALogP 4.45, HBA 5, HBD 1, PSA 96.57, QED 0.43
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: CBACROBVDLICEW-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylaminomethyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 0.16 nM (pChEMBL 9.800000190734863)
Descriptors: MW 500.53, ALogP 2.76, HBA 9, HBD 0, PSA 135.97, QED 0.27
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCCN)c([N+](=O)[O-])c1
InChIKey: XYSUDZRZSXTBRQ-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2R2
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in a fluorescence-based, Lymphoid Phosphatase (PTPN22, LYP-1) selectivity Assay. (Class of assay: confirmatory) 
Measurement: IC50  80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 317.35, ALogP 1.15, HBA 8, HBD 4, PSA 159.01, QED 0.46
Compound (SMILES): Cc1ccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
InChIKey: SSVDRIUIQGHMLI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: DPYCKGUROJUFMM-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): C[C@H]1CC(c2c[nH]c3cc(F)ccc23)CCN1CCC1OCCc2cc(C(N)=O)ccc21
InChIKey: ZEJSMIRALRRUAZ-YSIXZZNSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 435.54, ALogP 4.68, HBA 3, HBD 2, PSA 71.35, QED 0.61
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: ZZNMPZNCGBNJBR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 0.12 nM (pChEMBL 9.920000076293945)
Descriptors: MW 455.54, ALogP 2.86, HBA 7, HBD 0, PSA 92.83, QED 0.53
Compound (SMILES): C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
InChIKey: FKNZCFYWNHCQGE-DCNGBQHVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of Cytochrome P450 19A1
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 349.52, ALogP 5.69, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: GSTGFHBCLUCUEI-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 500.53, ALogP 2.76, HBA 9, HBD 0, PSA 135.97, QED 0.27
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: DPSICFWUAYTGRW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 422.5, ALogP 3.23, HBA 4, HBD 2, PSA 74.59, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2c[nH]c3cc(F)ccc23)C1
InChIKey: ASDKFOKSFQKONG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 407.49, ALogP 3.9, HBA 3, HBD 2, PSA 71.35, QED 0.67
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: NCCVKLHAWCZIET-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 421.52, ALogP 4.29, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): N#Cc1cccc2c(C3=CCN(CCC4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c12
InChIKey: PPSMJBTUSUDLMF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: In vitro binding affinity towards serotonin transporter using [3H]citalopram as radioligand in rat cerebral cortex membranes
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 426.52, ALogP 3.93, HBA 4, HBD 2, PSA 95.14, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: RZJPYZWXIJSYFQ-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl)-ethylamino methyl tetralone from human cloned Alpha-1a adrenergic receptor stably expressed in Chinese Hamster Ovary (CHO) cells
Measurement: Ki = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 418.5, ALogP 3.46, HBA 6, HBD 1, PSA 78.67, QED 0.49