lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1
InChIKey: BSXRJIBWLOPQGM-UHFFFAOYSA-N
Target: Phospholipase A-2-activating protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y263
Assay: Inhibition of PLAP by analogous luminescence assay
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 282.3, ALogP 2.64, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: LQOGSLQLACDVCQ-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 341.39, ALogP 2.87, HBA 7, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1
InChIKey: YCMVEOBGMBPGAS-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Luminescent assay for HTS discovery of chemical inhibitors of placental alkaline phosphatase confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1577, AID518, AID690]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.41, ALogP 3.04, HBA 6, HBD 1, PSA 73.8, QED 0.44
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIKey: DZLQHKLQMMREAG-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 408.84, ALogP 5.17, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: BVYNKHHGAJSMBT-CLAROIROSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Inhibition of HDAC6
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 535.69, ALogP 1.82, HBA 6, HBD 5, PSA 156.94, QED 0.2
Compound (SMILES): O=C(CCCCC[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H]2CCCCCCCCCCC[C@@H](NC1=O)C(=O)N2)NO
InChIKey: TVNZWPOEHUTSFV-WZYRSQIMSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of recombinant mouse HDAC6 expressed in HEK293T cells using Ac-KGLGK(Ac)-MCA as substrate measured after 30 mins by fluorescence assay
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 549.71, ALogP 2.21, HBA 6, HBD 5, PSA 156.94, QED 0.19
Compound (SMILES): CCCCC[C@@H]1NC(=O)[C@@H](CCCCC)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
InChIKey: IYOLVIFIJXUYFW-CLAROIROSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Mus musculus
UniProt: Q9Z2V5
Assay: Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl coumarin release using Ac-KGLGK(Ac)-MCA) substrate after 30 mins by FLIPR method
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 537.7, ALogP 2.06, HBA 6, HBD 5, PSA 156.94, QED 0.13
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: NXGMFIRHQMZBHJ-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 = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.46, ALogP 3.68, HBA 5, HBD 1, PSA 91.75, QED 0.64
Compound (SMILES): Fc1ccccc1Oc1cccc(F)c1C1CCNCC1
InChIKey: ZSIHFDAUAFSTIM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1260 nM (pChEMBL 5.900000095367432)
Descriptors: MW 289.32, ALogP 4.22, HBA 2, HBD 1, PSA 21.26, QED 0.91
Compound (SMILES): c1ccc(Oc2ncccc2C2CCNCC2)cc1
InChIKey: LKVOLTSPLLAMPJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1890 nM (pChEMBL 5.71999979019165)
Descriptors: MW 254.33, ALogP 3.34, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): CCOC(=O)C(C/C=C/c1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
InChIKey: KVHDSZQOIRXESH-DMMSLQPVSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 864.16, ALogP 7.43, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): CCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)(CCCc1ncc(CN[C@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCSC)C(=O)O)C(C)C)n1C)C(=O)O
InChIKey: JLKAKHRABLXOPJ-WXQXVHGOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49354
Assay: Inhibition of human recombinant FTase by fluorescent-based assay
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 866.18, ALogP 7.35, HBA 10, HBD 5, PSA 188.95, QED 0.03
Compound (SMILES): Fc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: OTTUCFBNHXCUBH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 728 nM (pChEMBL 6.139999866485596)
Descriptors: MW 272.32, ALogP 3.48, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: OLCRHPXGKWMFIP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 288.78, ALogP 3.99, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: GZJLFOYGSNAXDK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 284.36, ALogP 3.35, HBA 4, HBD 1, PSA 43.38, QED 0.93
Compound (SMILES): Cc1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: BLKKGRNFYMEBJN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 292 nM (pChEMBL 6.539999961853027)
Descriptors: MW 268.36, ALogP 3.65, HBA 3, HBD 1, PSA 34.15, QED 0.92
Compound (SMILES): FC(F)(F)c1ccccc1Oc1ncccc1C1CCNCC1
InChIKey: ZWJLIFWNALUYLT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 322.33, ALogP 4.36, HBA 3, HBD 1, PSA 34.15, QED 0.91
Compound (SMILES): Clc1cccc(Oc2ncccc2C2CCNCC2)c1Cl
InChIKey: GRMXPWKSNKSJGL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 323.22, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Fc1cccc(Oc2ncccc2C2CCNCC2)c1F
InChIKey: YTQLIVFAWSALJC-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1ccc(Oc2ncccc2C2CCNCC2)c(F)c1
InChIKey: QNOVJSGRCXZVAL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 286.35, ALogP 3.79, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccc(Oc2ncccc2C2CCNCC2)c(Cl)c1
InChIKey: AMNKPXBJLVWEJK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 323.22, ALogP 4.65, HBA 3, HBD 1, PSA 34.15, QED 0.89
Compound (SMILES): Fc1ccc(Oc2ncccc2C2CCNCC2)c(F)c1
InChIKey: GKIYCLAZFANGKD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Fc1ccc(Cl)c(Oc2ncccc2C2CCNCC2)c1
InChIKey: HMSJPIAQQVBQMP-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 251 nM (pChEMBL 6.599999904632568)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): COc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: ATVZOYVGUWYSKX-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 887 nM (pChEMBL 6.050000190734863)
Descriptors: MW 302.35, ALogP 3.49, HBA 4, HBD 1, PSA 43.38, QED 0.94
Compound (SMILES): COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C
InChIKey: ZNOLRTPMNMPLHY-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: P53778
Assay: Binding constant for p38-gamma kinase domain
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 366.81, ALogP 4.33, HBA 4, HBD 2, PSA 79.9, QED 0.57
Compound (SMILES): C/C(Cn1cnc([N+](=O)[O-])n1)=N\NC(=O)c1ccc(O)cc1O
InChIKey: YCENLXBLWYCPOO-VGOFMYFVSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 320.27, ALogP 0.4, HBA 9, HBD 3, PSA 155.77, QED 0.41
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1C1CCNCC1
InChIKey: FLHCVNZEHIWJGJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 306.77, ALogP 4.13, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Fc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: RNYJGXWCOXRLAG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 1850 nM (pChEMBL 5.730000019073486)
Descriptors: MW 290.31, ALogP 3.62, HBA 3, HBD 1, PSA 34.15, QED 0.94
Compound (SMILES): Cc1cccc(F)c1Oc1ncccc1C1CCNCC1
InChIKey: MNKYSXOLQYNYNU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 286.35, ALogP 3.79, HBA 3, HBD 1, PSA 34.15, QED 0.93
Compound (SMILES): Clc1ccccc1Oc1ncccc1N1CCNCC1
InChIKey: LVSZWRFDLAUNPF-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 4710 nM (pChEMBL 5.327000141143799)
Descriptors: MW 289.77, ALogP 2.94, HBA 4, HBD 1, PSA 37.39, QED 0.94
Compound (SMILES): Fc1cccc(Cl)c1Oc1ncccc1N1CCNCC1
InChIKey: SHDFZRRKZIILLR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human SERT expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki > 4710 nM (pChEMBL 5.327000141143799)
Descriptors: MW 307.76, ALogP 3.08, HBA 4, HBD 1, PSA 37.39, QED 0.95
Compound (SMILES): O=c1onc2cnc3ccccc3n12
InChIKey: LZMHWZHOZLVYDL-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 187.16, ALogP 0.84, HBA 5, HBD 0, PSA 60.4, QED 0.52
Compound (SMILES): O=C(c1ccccc1)c1cc2ccc(O)cc2oc1=O
InChIKey: UWQPLMCCTUJLSP-UHFFFAOYSA-N
Target: Macrophage migration inhibitory factor (SINGLE PROTEIN), Homo sapiens
UniProt: P14174
Assay: Inhibition of human MIF tautomerase activity
Measurement: IC50 = 64200 nM (pChEMBL 4.190000057220459)
Descriptors: MW 266.25, ALogP 2.73, HBA 4, HBD 1, PSA 67.51, QED 0.57
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-BMIGLBTASA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): C[C@@H]1Cc2c(Cl)cc(C(=O)N[C@H](Cc3ccccc3)C(=O)O)c(O)c2C(=O)O1
InChIKey: RWQKHEORZBHNRI-MEBBXXQBSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 403.82, ALogP 2.57, HBA 5, HBD 3, PSA 112.93, QED 0.66
Compound (SMILES): CCOC(=O)[C@H](CCc1ccccc1)N[C@@H](C)C(=O)N(CC(=O)O)C1Cc2ccccc2C1
InChIKey: WOUOLAUOZXOLJQ-MBSDFSHPSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 452.55, ALogP 2.61, HBA 5, HBD 2, PSA 95.94, QED 0.51
Compound (SMILES): COC(=O)[C@H](c1ccccc1Cl)N1CCc2sccc2C1
InChIKey: GKTWGGQPFAXNFI-HNNXBMFYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 321.83, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): O=C(O)Cc1ccc(O)cc1
InChIKey: XQXPVVBIMDBYFF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10300 nM (pChEMBL 4.989999771118164)
Descriptors: MW 152.15, ALogP 1.02, HBA 2, HBD 2, PSA 57.53, QED 0.66
Compound (SMILES): O=C(O)Cc1ccc(O)c(Cl)c1
InChIKey: IYTUKSIOQKTZEG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 186.59, ALogP 1.67, HBA 2, HBD 2, PSA 57.53, QED 0.74
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1
InChIKey: XASIMHXSUQUHLV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibition Assay: The compound was dissolved in dimethyl sulfoxide (DMSO), and diluted to an arbitrary concentration (A). A was 100-fold diluted with a buffer (0.1 M Tris (pH 8.0), 0.15 M NaCl, 10 mM CaCl2, 0.05% Brij38) (B). The r-h trypsin was diluted with a buffer to 0.088 ug/mL, and the m-trypsin was diluted with a buffer to 1/50 (C). The dilution ratio of the m-trypsin (1/50) was set to exhibit the same activity as the 0.088 ug/mL r-h trypsin as determined by kinetic analysis. The substrate solution of a substrate for the enzyme reaction, BZiPAR, (Rhodamine Reference Substrate) was diluted with a buffer to 5 umol/L (D). B; 5 uL, C; 5 uL, and D; 10 uL were added to a 384-plate, and incubated at room temperature for 30 minutes. The fluorescent signals were detected with Ex/Em = 497/520 using Tecan Safire Fluorometer. The compound was reviewed from 2500 nM to its 3-fold value, 0.0075 nM, at 12 concentrations, and the inhibitory rate of each compound was calculated.
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): CCCCCOC(=O)Nc1nc(=O)n([C@@H]2O[C@H](C)[C@@H](O)[C@H]2O)cc1F
InChIKey: GAGWJHPBXLXJQN-UORFTKCHSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 359.35, ALogP 0.76, HBA 8, HBD 3, PSA 122.91, QED 0.64
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1ccccc1
InChIKey: IQNNMEXCEJZRBG-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as thromboxane B2 production by RIA
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 411.52, ALogP 4.35, HBA 5, HBD 0, PSA 65.37, QED 0.57
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCc1ccccc1
InChIKey: DEUPTZFEFNDUTO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 275.74, ALogP 2.9, HBA 2, HBD 2, PSA 49.33, QED 0.9
Compound (SMILES): O=C(Cc1ccc(O)c(Cl)c1)NCCc1ccccc1
InChIKey: RKDFOLFWZFYJCY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 289.76, ALogP 2.95, HBA 2, HBD 2, PSA 49.33, QED 0.89
Compound (SMILES): COc1cccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)c1
InChIKey: SKRWBNMOZRTHTC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 319.79, ALogP 2.96, HBA 3, HBD 2, PSA 58.56, QED 0.86
Compound (SMILES): COc1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1OC
InChIKey: CNGFCLHONMXJKJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11900 nM (pChEMBL 4.920000076293945)
Descriptors: MW 349.81, ALogP 2.96, HBA 4, HBD 2, PSA 67.79, QED 0.81
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)Cc2ccc(O)c(Cl)c2)cc1
InChIKey: MALIONKMKPITBV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 368.84, ALogP 1.59, HBA 4, HBD 3, PSA 109.49, QED 0.72
Compound (SMILES): Cc1c(CC(=O)OC(C)C)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: VKAHIULTISIANE-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of COX1 in human whole blood assessed as thromboxane B2 production by RIA
Measurement: IC50 = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 429.51, ALogP 4.49, HBA 5, HBD 0, PSA 65.37, QED 0.54
Compound (SMILES): COCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: ZXYALMVKRJSFTL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 243.69, ALogP 1.35, HBA 3, HBD 2, PSA 58.56, QED 0.77
Compound (SMILES): CC(C)(C)NC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: FDCKZXMLRWATKY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 11400 nM (pChEMBL 4.940000057220459)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): CCCCNC(=O)Cc1ccc(O)c(Cl)c1
InChIKey: KPXFZJYPFARGRK-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10700 nM (pChEMBL 4.96999979019165)
Descriptors: MW 241.72, ALogP 2.5, HBA 2, HBD 2, PSA 49.33, QED 0.78
Compound (SMILES): COc1cc(/C=C2\N=C(N)NC2=O)ccc1O
InChIKey: CWWKTGHWIFDKSB-DAXSKMNVSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 1 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 10500 nM (pChEMBL 4.980000019073486)
Descriptors: MW 233.23, ALogP 0.19, HBA 5, HBD 3, PSA 96.94, QED 0.63
Compound (SMILES): NC1=N/C(=C\c2ccc(O)c(O)c2)C(=O)N1
InChIKey: IBUXMZQNAQOLQY-UTCJRWHESA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 13100 nM (pChEMBL 4.880000114440918)
Descriptors: MW 219.2, ALogP -0.12, HBA 5, HBD 4, PSA 107.94, QED 0.39
Compound (SMILES): Cc1c(CC(=O)O)cc(-c2ccc(S(C)(=O)=O)cc2)n1-c1cccc(F)c1
InChIKey: OGQTZGPSYPTJBR-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibition of COX2 in human whole blood assessed as inhibition of LPS-induced PGE2 production by RIA
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 387.43, ALogP 3.62, HBA 4, HBD 1, PSA 76.37, QED 0.73
Compound (SMILES): COc1cc(C)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: BQOVQGSBHRLTFG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 300.27, ALogP 2.67, HBA 5, HBD 2, PSA 96.97, QED 0.71
Compound (SMILES): COc1cc(CO)cc2oc3ccc(O)c(C(=O)O)c3c(=O)c12
InChIKey: WKVDGQDBUCFWBJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of human recombinant alpha-carbonic anhydrase 2 after 15 mins by stopped flow CO2 hydration assay
Measurement: Ki = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 316.26, ALogP 1.85, HBA 6, HBD 3, PSA 117.2, QED 0.63
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1cccc(Cl)c1
InChIKey: LIKQSFURRNSUMR-UKKPGEIXSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 422.93, ALogP 2.15, HBA 5, HBD 3, PSA 89.87, QED 0.64
Compound (SMILES): O=C(NCc1cc2ccccc2o1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: LRRAUDSVXJEODP-VTVVEXCCSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 408.45, ALogP 2.13, HBA 5, HBD 3, PSA 103.01, QED 0.58
Compound (SMILES): CC1(C)C=Cc2c(ccc(-c3coc4cc(O)ccc4c3=O)c2O)O1
InChIKey: COLMVFWKLOZOOP-UHFFFAOYSA-N
Target: Neuraminidase (SINGLE PROTEIN), Influenza A virus
UniProt: B4URF0
Assay: Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by chemiluminescence based assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 336.34, ALogP 4.06, HBA 5, HBD 2, PSA 79.9, QED 0.7
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1C
InChIKey: ZHYPMHNQQRIWRP-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by LCMS/MS assay
Measurement: IC50 = 12500 nM (pChEMBL 4.900000095367432)
Descriptors: MW 431.54, ALogP 4.25, HBA 4, HBD 2, PSA 70.67, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1Cl
InChIKey: VYLVEERKOLDJOU-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 451.95, ALogP 4.59, HBA 4, HBD 2, PSA 70.67, QED 0.53
Compound (SMILES): O=C(NCCc1cc(Cc2ccccc2)cs1)[C@H](O)[C@@H](O)C(=O)N1CCCC1c1ccccc1
InChIKey: YYPITAAWUASTAE-OPWSDZRHSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibition of MMP7
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 478.61, ALogP 3.08, HBA 5, HBD 3, PSA 89.87, QED 0.44
Compound (SMILES): CCn1nnc2c(N3CCOCC3)nc(-c3ccc(NC(=O)Nc4ccc(C(=O)N5CCN(C)CC5)cc4)cc3)nc21
InChIKey: ZAXFYGBKZSQBIV-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit delta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: O00329
Assay: Inhibition of PI3Kdelta
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 570.66, ALogP 2.78, HBA 10, HBD 2, PSA 133.64, QED 0.36
Compound (SMILES): C=CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: CJYPAACHDZZHAQ-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 1584.9 nM (pChEMBL 5.800000190734863)
Descriptors: MW 416.51, ALogP 3.99, HBA 7, HBD 1, PSA 81.39, QED 0.25
Compound (SMILES): CCn1c2ccccc2c2nnc(SCCCn3c(=O)[nH]c4ccccc43)nc21
InChIKey: ZVNFFJMAVRCTRS-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 404.5, ALogP 3.82, HBA 7, HBD 1, PSA 81.39, QED 0.34
Compound (SMILES): CS(=O)(=O)[O-].CS(=O)(=O)[O-].O/N=C/c1cc[n+](COC[n+]2ccc(/C=N/O)cc2)cc1
InChIKey: SEONXEBTLQPLJJ-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Reactivation of parathion-inhibited human AChE assessed as dissociation constant incubated for 30 mins by Ellman's method
Measurement: Kd = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 288.31, ALogP 0.51, HBA 5, HBD 2, PSA 82.17, QED 0.35
Compound (SMILES): NCc1ccccn1.NS(=O)(=O)c1cc(C(=O)O)c(Cl)cc1Cl
InChIKey: JZZDMENWZGTRIT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of CA1 from human erythrocytes by Lineweaver-Burke analysis
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 378.24
Compound (SMILES): N#Cc1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: MCIPSMFHIWYOIN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.49, ALogP 3.78, HBA 4, HBD 4, PSA 106.05, QED 0.5
Compound (SMILES): CN(C)Cc1ccc(NC(=O)c2cccc(CNC(=O)Nc3ccc(C#N)cc3)c2)cc1
InChIKey: BXCQIDVVQQYTNJ-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 427.51, ALogP 4.19, HBA 4, HBD 3, PSA 97.26, QED 0.53
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccc(Cl)cc1
InChIKey: WFGFPCQTDIRWHS-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 = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 344.82, ALogP 4.83, HBA 4, HBD 2, PSA 62.22, QED 0.7
Compound (SMILES): NC(=O)c1ccc(NC(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1
InChIKey: SCIFUGGHOXNSJC-UHFFFAOYSA-N
Target: cGMP-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13976
Assay: Inhibition of PRKG1
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 443.51, ALogP 3.01, HBA 4, HBD 5, PSA 125.35, QED 0.4
Compound (SMILES): Cc1cccc2c1C(=O)NC1CNCCN21
InChIKey: RGCZEETYNQZRTH-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of CYP2D6
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)C(=O)NC1CNCCN21
InChIKey: SSFYXMCWGRBLJK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1ccc2c(c1)N1CCNCC1NC2=O
InChIKey: NJFUCAPBXYJVNU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): Cc1cccc2c1N1CCNCC1NC2=O
InChIKey: RDKUQQKQJMPPCX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 6145 nM (pChEMBL 5.210000038146973)
Descriptors: MW 217.27, ALogP 0.47, HBA 3, HBD 2, PSA 44.37, QED 0.66
Compound (SMILES): O=C1NC2CNCCN2c2cccc(Cl)c21
InChIKey: HVGOEFOHXQIZBF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 237.69, ALogP 0.82, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCc1cccc2ccccc12
InChIKey: SUQUIWQFSXZDOM-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP2 subtype (SINGLE PROTEIN), Mus musculus
UniProt: Q62053
Assay: Displacement of [3H]PGE2 from mouse EP2 receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 439.51, ALogP 5.37, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): O=C1NC2CNCCN2c2cccc(C(F)(F)F)c21
InChIKey: CPBBZDMJHAFAHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Displacement of [125I]DOI from human recombinant 5HT2C receptor expressed in HEK293E cells
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 271.24, ALogP 1.18, HBA 3, HBD 2, PSA 44.37, QED 0.74
Compound (SMILES): O=C1NC2CCNCCN2c2ccccc21
InChIKey: OCAKADOGXISKBY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Displacement of [125I]LSD from human recombinant 5HT2B receptor expressed in HEK293E cells
Measurement: Ki = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 217.27, ALogP 0.56, HBA 3, HBD 2, PSA 44.37, QED 0.67
Compound (SMILES): Cc1cccc2c1C(=O)NC1CCNCCN21
InChIKey: IDTOIAGIXRXDMI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonist activity at human recombinant 5HT2C receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): O=C1NC2CCNCCN2c2cccc(Cl)c21
InChIKey: HWBGCKUNZQBLGD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Agonist activity at human recombinant 5HT2B receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 251.72, ALogP 1.21, HBA 3, HBD 2, PSA 44.37, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)N1CCNCCC1NC2=O
InChIKey: ZNXTUFJZAOLJDS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Agonist activity at human recombinant 5HT2A receptor expressed in HEK293E cells by FLIPR assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 231.3, ALogP 0.86, HBA 3, HBD 2, PSA 44.37, QED 0.7
Compound (SMILES): CCCCC#Cc1nc(N)c2ncn([C@@H]3C[C@H](NC(=O)CC)[C@@H](O)[C@H]3O)c2n1
InChIKey: MOWBUOOHZBNNQZ-SONRMIBWSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 386.46, ALogP 0.51, HBA 8, HBD 4, PSA 139.18, QED 0.43
Compound (SMILES): O=C(O)Cc1sc(-c2ccccc2)nc1-c1ccccc1
InChIKey: WNGOHXAHAKLKAR-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 295.36, ALogP 4.1, HBA 3, HBD 1, PSA 50.19, QED 0.79
Compound (SMILES): Cc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: LKBHTUWEPYNFEX-SQIBXOBRSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 464.53, ALogP 0.84, HBA 11, HBD 5, PSA 160.16, QED 0.27
Compound (SMILES): O=C(O)CCc1ccc(COc2ccccc2)cc1C(=O)NCCc1ccccc1
InChIKey: BZUNQYCTNHWATL-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 403.48, ALogP 4.26, HBA 3, HBD 2, PSA 75.63, QED 0.53
Compound (SMILES): OCCN1CCN(c2nc(-c3ccncc3)cnc2N2CCCC2)CC1
InChIKey: AMYLYHGYASWELD-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of ROCK-2 in human GTM3 cells measured up to 2 days by cell impedance assay
Measurement: EC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 354.46, ALogP 1.25, HBA 7, HBD 1, PSA 68.62, QED 0.87
Compound (SMILES): O=C(O)Cc1sc(-c2ccc(Cl)cc2)nc1-c1ccccc1
InChIKey: IGIVWRJICPRDTF-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 329.81, ALogP 4.76, HBA 3, HBD 1, PSA 50.19, QED 0.75
Compound (SMILES): CCc1cnn([C@H]2C[C@@H](n3cnc4c(N)nc(N[C@H](CO)Cc5ccccc5)nc43)[C@H](O)[C@@H]2O)c1
InChIKey: AWTFOQMQANRSHW-WRJHFWDFSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 776 nM (pChEMBL 6.110000133514404)
Descriptors: MW 478.56, ALogP 1.09, HBA 11, HBD 5, PSA 160.16, QED 0.25
Compound (SMILES): CC(C)CC(Cc1ccccc1)NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O
InChIKey: XOACQTOEVJGFFE-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 459.59, ALogP 5.67, HBA 3, HBD 2, PSA 75.63, QED 0.37
Compound (SMILES): CC(C)CC(NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: QIZFGKHZAGUMOI-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 495.62, ALogP 6.95, HBA 3, HBD 2, PSA 75.63, QED 0.24
Compound (SMILES): C[C@@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-HXUWFJFHSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): C[C@H](NC(=O)c1cc(COc2ccccc2)ccc1CCC(=O)O)c1cccc2ccccc12
InChIKey: VPXMPIBOESHHAF-FQEVSTJZSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Antagonist activity at mouse EP3alpha receptor expressed in CHO cells assessed as inhibition of PGE2-induced increase in intracellular calcium level by fluorescence assay in presence of 1% BSA
Measurement: IC50 = 9500 nM (pChEMBL 5.019999980926514)
Descriptors: MW 453.54, ALogP 5.93, HBA 3, HBD 2, PSA 75.63, QED 0.33
Compound (SMILES): O=C(O)Cc1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: PXJWQRNWNJPWPS-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 310.38, ALogP 4.18, HBA 4, HBD 2, PSA 62.22, QED 0.74
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NC(CC)CC)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: BHLNXDOZTJNVFB-KKXYHZGYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 513.65, ALogP 1.86, HBA 11, HBD 5, PSA 155.04, QED 0.24
Compound (SMILES): CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(NCCc4c[nH]cn4)nc32)[C@H](O)[C@@H]1O
InChIKey: XEBIBTRFVZVYQI-QEJHQWKJSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Agonist activity at human adenosine A2B receptor expressed in CHO cells assessed as effect on cAMP production by luciferase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.71, ALogP 3.01, HBA 10, HBD 6, PSA 165.9, QED 0.13
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCc3ccncc3)c2)cc1OC
InChIKey: JUBQGWGPNRKSSH-UHFFFAOYSA-N
Target: Rho-associated protein kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75116
Assay: Inhibition of human ROCK2 by homogenous luciferase assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 419.48, ALogP 3, HBA 5, HBD 2, PSA 89.55, QED 0.56
Compound (SMILES): O=C(NCCc1cccs1)[C@H](O)[C@@H](O)C(=O)N1CCN(c2ccccc2Cl)CC1
InChIKey: AZEKZZSSVLIPCQ-QZTJIDSGSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.95, ALogP 1.13, HBA 6, HBD 3, PSA 93.11, QED 0.6
Compound (SMILES): CC(=O)Oc1ccc(/C=C/c2cc(OC(C)=O)cc(OC(C)=O)c2)cc1
InChIKey: PDAYUJSOJIMKIS-SNAWJCMRSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8NER1
Assay: Antagonist activity at human TRPV1 expressed in HEK293 cells assessed as inhibition of allyl isothiocyanate-induced increase of intracellular calcium level
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 354.36, ALogP 3.63, HBA 6, HBD 0, PSA 78.9, QED 0.46
Compound (SMILES): CCC(CC)CNc1nc(NCCc2cn(CC)cn2)nc2c1ncn2[C@@H]1C[C@H](n2cc(CO)cn2)[C@@H](O)[C@H]1O
InChIKey: NCSZDLWKVPXZCB-AWAHEQQVSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Agonist activity at human adenosine A3 receptor expressed in CHO cells by GTPPgammaS binding assay
Measurement: EC50 = 789 nM (pChEMBL 6.099999904632568)
Descriptors: MW 552.68, ALogP 2.14, HBA 13, HBD 5, PSA 163.99, QED 0.17
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCNCC3)c2)cc1OC
InChIKey: ULXYUIOTBNWJFH-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)NCCC3CCCNC3)c2)cc1OC
InChIKey: XAAZBMINIBYRPX-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 425.53, ALogP 2.75, HBA 5, HBD 3, PSA 88.69, QED 0.57
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CNCC4)c2)cc1OC
InChIKey: AOTJVGQNGQYEAY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ITK/TSK (SINGLE PROTEIN), Homo sapiens
UniProt: Q08881
Assay: Inhibition of ITK
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 445.52, ALogP 3.53, HBA 5, HBD 3, PSA 88.69, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc4c(c3)CN(C)CC4)c2)cc1OC
InChIKey: RUVNTEGYLMYXCF-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 459.55, ALogP 3.87, HBA 5, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CN(C)C)cc3)c2)cc1OC
InChIKey: MMRPIWYTUYGTFQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 by fluorescence assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 447.54, ALogP 3.95, HBA 5, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): COc1ccc(C(=O)NCc2cccc(C(=O)Nc3ccc(CO)cc3)c2)cc1OC
InChIKey: OKHVXBABEFQOCR-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of human CYP3A4 by LCMS/MS assay
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 420.47, ALogP 3.38, HBA 5, HBD 3, PSA 96.89, QED 0.52
Compound (SMILES): S=c1[nH]nnn1C12CC3CC(CC(C3)C1)C2
InChIKey: IFZAAQJJFQHGIG-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.34, ALogP 2.26, HBA 4, HBD 1, PSA 46.5, QED 0.76
Compound (SMILES): Cc1nc2nc(N3CCN4CCC3CC4)oc2cc1Cl
InChIKey: PKPRDSSAMMLSLJ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity to alpha7 nAChR
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 292.77, ALogP 2.47, HBA 5, HBD 0, PSA 45.4, QED 0.81
Compound (SMILES): Cc1nc2ccccc2n1CC(=O)c1ccc(O)c(O)c1
InChIKey: BSXRJIBWLOPQGM-UHFFFAOYSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: Inhibition of GCAP by analogous luminescence assay
Measurement: IC50 = 9400 nM (pChEMBL 5.03000020980835)
Descriptors: MW 282.3, ALogP 2.64, HBA 5, HBD 2, PSA 75.35, QED 0.57
Compound (SMILES): Cn1c(SCC(=O)c2ccc(O)c(O)c2)nnc1-c1ccccc1
InChIKey: LQOGSLQLACDVCQ-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ]
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 341.39, ALogP 2.87, HBA 7, HBD 2, PSA 88.24, QED 0.42
Compound (SMILES): Cn1c(SCC(=O)c2ccccc2)nnc1-c1cccc(N)c1
InChIKey: YCMVEOBGMBPGAS-UHFFFAOYSA-N
Target: Alkaline phosphatase, tissue-nonspecific isozyme (SINGLE PROTEIN), Homo sapiens
UniProt: P05186
Assay: PUBCHEM_BIOASSAY: SAR analysis of an In Vitro TNAP Dose Response Luminescent Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1548, AID1574, AID1577, AID1659, AID518]
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 324.41, ALogP 3.04, HBA 6, HBD 1, PSA 73.8, QED 0.44
Compound (SMILES): COc1ccc(OCC(=O)Nc2ccc(-c3nc4cc(Cl)ccc4o3)cc2)cc1
InChIKey: DZLQHKLQMMREAG-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 408.84, ALogP 5.17, HBA 5, HBD 1, PSA 73.59, QED 0.48
Compound (SMILES): O=C(CN1C(C(=O)c2ccccc2)=C(O)c2ccccc2S1(=O)=O)c1ccccc1
InChIKey: NXGMFIRHQMZBHJ-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 419.46, ALogP 3.68, HBA 5, HBD 1, PSA 91.75, QED 0.64