lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCC(C)OCC[C@]1(c2ccc(Cl)c(Cl)c2)[C@@H]2CNC[C@@H]21
InChIKey: FSLROBKNJCTZIC-PYZFKAKLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.3162 nM (pChEMBL 9.5)
Descriptors: MW 328.28, ALogP 4.29, HBA 2, HBD 1, PSA 21.26, QED 0.84
Compound (SMILES): Clc1ccc([C@@]2(CCOC3CCC3)[C@@H]3CNC[C@@H]32)cc1Cl
InChIKey: JTZODQOWHKXAGE-HALDLXJZSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human recombinant SERT expressed in BacMam virus-transduced cells by scintillation proximity assay
Measurement: Ki = 0.1995 nM (pChEMBL 9.699999809265137)
Descriptors: MW 326.27, ALogP 4.04, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(C(=O)O)cc2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: JUSIXTZTIYAKHG-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor transfected in human 1321N1 cells assessed as inhibition of UTP-activated intracellular calcium mobilization preincubated for 30 mins followed by UTP addition by fluo-4-dye based fluorescence assay
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 438.42, ALogP 2.73, HBA 7, HBD 4, PSA 163.86, QED 0.28
Compound (SMILES): C=CCSCC1Nc2cc(Cl)c(S(N)(=O)=O)cc2S(=O)(=O)N1
InChIKey: VGLGVJVUHYTIIU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 383.9, ALogP 0.94, HBA 6, HBD 3, PSA 118.36, QED 0.51
Compound (SMILES): C[C@H](NC(=O)c1cscc1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: CKYFFWHUNIOYDH-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 7282 nM (pChEMBL 5.138000011444092)
Descriptors: MW 399.9, ALogP 5.18, HBA 3, HBD 2, PSA 66.4, QED 0.6
Compound (SMILES): C[C@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-NSHDSACASA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 456 nM (pChEMBL 6.341000080108643)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): N[C@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: OPTAOWZLDMSBKX-HNNXBMFYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 12.5 nM (pChEMBL 7.900000095367432)
Descriptors: MW 392.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.08, QED 0.56
Compound (SMILES): N[C@@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: OPTAOWZLDMSBKX-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 15.7 nM (pChEMBL 7.800000190734863)
Descriptors: MW 392.48, ALogP 3.09, HBA 5, HBD 2, PSA 92.08, QED 0.56
Compound (SMILES): NC1CN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: PEENLCMAOCPFKF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 16.5 nM (pChEMBL 7.78000020980835)
Descriptors: MW 378.46, ALogP 2.7, HBA 5, HBD 2, PSA 92.08, QED 0.57
Compound (SMILES): CN(C)[C@@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: ADEIHMYSULIEAK-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 39.6 nM (pChEMBL 7.400000095367432)
Descriptors: MW 420.54, ALogP 3.69, HBA 5, HBD 1, PSA 69.3, QED 0.55
Compound (SMILES): CN(C)[C@H]1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)C1
InChIKey: ADEIHMYSULIEAK-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 420.54, ALogP 3.69, HBA 5, HBD 1, PSA 69.3, QED 0.55
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc(F)cc2C(=O)O)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: MRYMOKKNOJHNGA-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 456.41, ALogP 2.87, HBA 7, HBD 4, PSA 163.86, QED 0.27
Compound (SMILES): CC(C)(C)c1cc(NC(=O)c2cccc(Oc3cccc4[nH]c(=O)[nH]c34)c2)n(-c2ccccc2)n1
InChIKey: GLDPXWNDIUPOHH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF
Measurement: IC50 = 1090 nM (pChEMBL 5.960000038146973)
Descriptors: MW 467.53, ALogP 5.38, HBA 5, HBD 3, PSA 104.8, QED 0.32
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccccc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: PGQNLABOVUNFPI-UHFFFAOYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of TCPTP expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 501.6, ALogP 6.11, HBA 5, HBD 2, PSA 92.7, QED 0.3
Compound (SMILES): CCOc1ccc(C(Nc2cccnc2)c2cc(Cl)c3cccnc3c2O)cc1
InChIKey: RDJCCPWITAIICC-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 405.89, ALogP 5.59, HBA 5, HBD 2, PSA 67.27, QED 0.44
Compound (SMILES): C[C@]12O[C@H](C[C@]1(O)CO)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)CNC4=O
InChIKey: UIARLYUEJFELEN-LROUJFHJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Binding constant for KIT(A829P) kinase domain
Measurement: Kd = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 439.47, ALogP 3.47, HBA 6, HBD 3, PSA 88.65, QED 0.37
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(Cl)c1
InChIKey: YZTUSPHKCBTOSQ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 2226 nM (pChEMBL 5.6519999504089355)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: DLMXCAVYRXOLRT-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 3461 nM (pChEMBL 5.460999965667725)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(Cl)cc1
InChIKey: FADNAZBPTQVMPQ-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 2117 nM (pChEMBL 5.673999786376953)
Descriptors: MW 427.95, ALogP 5.8, HBA 3, HBD 2, PSA 66.4, QED 0.52
Compound (SMILES): Cc1sc(C)c(C(=O)N[C@@H](C)c2ccc(C(=O)O)cc2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: DOTIWNYTQPDMBR-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 5474 nM (pChEMBL 5.26200008392334)
Descriptors: MW 461.51, ALogP 6.16, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: JRLYNJLTUMIKJZ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 316 nM (pChEMBL 6.5)
Descriptors: MW 406.51, ALogP 3.1, HBA 6, HBD 1, PSA 81.22, QED 0.57
Compound (SMILES): CC(C)n1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: QNVKMRYWPVDPHU-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 157 nM (pChEMBL 6.800000190734863)
Descriptors: MW 434.57, ALogP 4.14, HBA 6, HBD 1, PSA 81.22, QED 0.52
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CC[C@@H](N)C3)ccc21
InChIKey: UGOLTQIWMDMFNL-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 203 nM (pChEMBL 6.690000057220459)
Descriptors: MW 448.59, ALogP 4.22, HBA 6, HBD 1, PSA 81.22, QED 0.49
Compound (SMILES): Cn1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12
InChIKey: AUNJSZUSKBJRIJ-MRXNPFEDSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 444 nM (pChEMBL 6.349999904632568)
Descriptors: MW 406.51, ALogP 3.1, HBA 6, HBD 1, PSA 81.22, QED 0.57
Compound (SMILES): CN(Cc1ccccc1)Cc1ccc(/C=C2\CCc3cc(OCCCCCN4CCCCC4)ccc3C2=O)cc1
InChIKey: YEUHJVFRRWHHMS-INKHBPHZSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human recombinant AChE-mediated hydrolysis of acetylcholine by Lineweaver-Burke plot analysis
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 536.76, ALogP 7.57, HBA 4, HBD 0, PSA 32.78, QED 0.18
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3ccccc3)C2=O)C(C)C)cc1
InChIKey: STKWHFCTVARGLF-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 503.64, ALogP 4.77, HBA 4, HBD 0, PSA 70.16, QED 0.49
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)c1ccc(N2CCOCC2)cc1
InChIKey: SMQNEHDHBSQJON-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 592.7, ALogP 4.35, HBA 6, HBD 1, PSA 102.08, QED 0.31
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(C3CCCCC3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: KKQIWKODOXXCJI-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 543.67, ALogP 4.65, HBA 5, HBD 1, PSA 98.84, QED 0.42
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(Cc3cccs3)C(=O)C(Cc3n[nH]c4ccccc34)(OC)C2=O)C(C)C)cc1
InChIKey: YINXUGPZVQSKQV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 587.7, ALogP 4.34, HBA 7, HBD 1, PSA 108.07, QED 0.28
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(Cc3ccccc3)C(=O)C(Cc3n[nH]c4ccccc34)C2=O)C(C)C)cc1
InChIKey: AOCBNSDOVIQENU-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.65, ALogP 4.51, HBA 5, HBD 1, PSA 98.84, QED 0.31
Compound (SMILES): O=C(CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)CP(=O)(Oc1ccccc1)Oc1ccccc1
InChIKey: UVSHWKRQDMGGAD-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 620.6, ALogP 5.99, HBA 7, HBD 1, PSA 121.9, QED 0.14
Compound (SMILES): COc1ccc(N(C(=O)CN2C=CN(c3ccccc3)C(=O)C(Cc3nn(C)c4ccccc34)C2=O)C(C)C)cc1
InChIKey: YXQLOHYTKQLTJV-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 551.65, ALogP 4.53, HBA 6, HBD 0, PSA 87.98, QED 0.3
Compound (SMILES): CCn1nc(CC2(OC)C(=O)N(CC(=O)N(c3ccc(OC)cc3)C(C)C)C=CN(c3ccccc3)C2=O)c2ccccc21
InChIKey: FFWIQHGRRNUGOH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 595.7, ALogP 4.78, HBA 7, HBD 0, PSA 97.21, QED 0.24
Compound (SMILES): O=C(CN1C=CN(c2ccccc2)C(=O)C(Cc2n[nH]c3ccccc23)C1=O)CP(=O)(O)Oc1ccccc1
InChIKey: DXZTZNNCHFMHHH-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 544.5, ALogP 3.9, HBA 6, HBD 2, PSA 132.9, QED 0.24
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3ccccc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: CNRIQWRNOWTUBN-UHFFFAOYSA-M
Target: 5'-nucleotidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21588
Assay: Inhibition of rat ecto-5'-nucleotidase expressed in Sf9 cells by capillary electrophoresis method
Measurement: Ki = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 444.47, ALogP 4.19, HBA 6, HBD 3, PSA 126.56, QED 0.28
Compound (SMILES): CC(C)OC(=O)c1c(-c2ccc(-c3ccc(Cl)cc3)cc2)csc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIKey: OATVBPXSEYWMNJ-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 32600 nM (pChEMBL 4.489999771118164)
Descriptors: MW 536.05, ALogP 6.76, HBA 5, HBD 2, PSA 92.7, QED 0.26
Compound (SMILES): Cc1cc2nc(NCCCO)n(CC(=O)c3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2cc1C
InChIKey: CYCGGKILBWERDJ-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4-mediated hydroxylation of testosterone in human liver microsomes in NADPH co-factor system by RP-HPLC
Measurement: IC50 = 85000 nM (pChEMBL 4.070000171661377)
Descriptors: MW 465.64, ALogP 5.63, HBA 6, HBD 3, PSA 87.38, QED 0.31
Compound (SMILES): CN(C)S(=O)(=O)c1ccc2c(c1)/C(=C/c1cc3c([nH]1)CCCC3)C(=O)N2
InChIKey: LOGJQOUIVKBFGH-YBEGLDIGSA-N
Target: Tyrosine-protein kinase Yes (SINGLE PROTEIN), Homo sapiens
UniProt: P07947
Assay: Inhibition of Yes kinase
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 371.46, ALogP 2.64, HBA 3, HBD 2, PSA 82.27, QED 0.81
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1cccc(C(F)(F)F)c1
InChIKey: FFFKIGGQAODEPS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 4992 nM (pChEMBL 5.302000045776367)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(C(=O)O)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: QJZQFVRFJCGDKF-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 5600 nM (pChEMBL 5.251999855041504)
Descriptors: MW 473.52, ALogP 6.09, HBA 3, HBD 2, PSA 66.4, QED 0.46
Compound (SMILES): Cc1sc(C)c(C(=O)NC2(c3ccc(-c4nn[nH]n4)cc3)CC2)c1Cc1ccc(C(F)(F)F)cc1
InChIKey: FMLJGBDOSCBJBZ-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 501 nM (pChEMBL 6.300000190734863)
Descriptors: MW 497.55, ALogP 5.57, HBA 5, HBD 2, PSA 83.56, QED 0.36
Compound (SMILES): C[C@@H](NC(=O)c1c(Cl)sc(Cl)c1Cc1cccc(Cl)c1)c1ccc(C(=O)O)cc1
InChIKey: YQUNVWHOTJLOLI-LLVKDONJSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 224 nM (pChEMBL 6.650000095367432)
Descriptors: MW 468.79, ALogP 6.49, HBA 3, HBD 2, PSA 66.4, QED 0.43
Compound (SMILES): CC(C)n1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12
InChIKey: ZJUNSPZQENPTOE-GOSISDBHSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 434.57, ALogP 4.14, HBA 6, HBD 1, PSA 81.22, QED 0.52
Compound (SMILES): CC(C)Cn1nc2ccc(N3CC[C@@H](N)C3)cc2c1S(=O)(=O)c1cccc2ccccc12
InChIKey: GNHBLPQCXVRFDT-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human cloned 5HT6 receptor expressed in human HeLa cells assessed as intracellular cAMP formation by RIA
Measurement: IC50 = 433 nM (pChEMBL 6.360000133514404)
Descriptors: MW 448.59, ALogP 4.22, HBA 6, HBD 1, PSA 81.22, QED 0.49
Compound (SMILES): CC(C)N(C(=O)CN1C=CN(C)C(=O)C(Cc2n[nH]c3cc(F)ccc23)C1=O)c1ccc(F)cc1
InChIKey: OGIZWUHTFWKBOP-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human MC4R expressed in CHO cells after 4 hrs by luciferase reporter gene assay
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 481.5, ALogP 3.21, HBA 4, HBD 1, PSA 89.61, QED 0.55
Compound (SMILES): Nc1c(S(=O)(=O)[O-])cc(Nc2ccc3cc4ccccc4cc3c2)c2c1C(=O)c1ccccc1C2=O.[Na+]
InChIKey: YFKPIPRCPCDQAK-UHFFFAOYSA-M
Target: P2Y purinoceptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P51582
Assay: Antagonist activity at human P2Y4 receptor expressed in astrocytoma cells assessed as inhibition of intracellular calcium mobilization
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 494.53, ALogP 5.34, HBA 6, HBD 3, PSA 126.56, QED 0.17
Compound (SMILES): CCOC(=O)c1c(-c2ccc(-c3ccc(F)c(Cl)c3)cc2)csc1NC(=O)c1ccccc1C(=O)O
InChIKey: CPAIZRZTFRDJHV-UHFFFAOYSA-N
Target: Receptor-type tyrosine-protein phosphatase C (SINGLE PROTEIN), Homo sapiens
UniProt: P08575
Assay: Inhibition of CD45 expressed in Escherichia coli BL21 (DE3) after 10 mins by spectrophotometry
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 523.97, ALogP 7, HBA 5, HBD 2, PSA 92.7, QED 0.25
Compound (SMILES): O=C(O)c1ccc(CNC(=O)c2c(Cl)sc(Cl)c2Cc2cccc(Cl)c2)cc1
InChIKey: BGASCMMYJZPCSS-UHFFFAOYSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE2 from human EP1 receptor expressed in HEK293-EBNA cells by scintillation counting
Measurement: Ki > 628 nM (pChEMBL 6.202000141143799)
Descriptors: MW 454.76, ALogP 5.93, HBA 3, HBD 2, PSA 66.4, QED 0.49
Compound (SMILES): C[C@H](NC(=O)c1cc(Cl)ccc1Oc1ccc(F)cc1)c1ccc(C(=O)O)cc1
InChIKey: MWBNCZHVEXULBD-ZDUSSCGKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Antagonist activity at human EP4 receptor expressed in HEK293 cells assessed as inhibition of PGE2-induced cAMP accumulation by bead-based proximity assay
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 413.83, ALogP 5.46, HBA 3, HBD 2, PSA 75.63, QED 0.56
Compound (SMILES): O=C1Cc2cnc3ccnn3c2-c2ccccc2N1
InChIKey: GHQLQRRRVXWIFQ-UHFFFAOYSA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of INSR assessed as [33Pi] incorporation by microplate scintillation counting in presence of 1 uM ATP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.26, ALogP 1.89, HBA 4, HBD 1, PSA 59.29, QED 0.66
Compound (SMILES): O=C(Nc1cc(Oc2cccc3[nH]c(=O)[nH]c23)c(F)c(F)c1F)c1cccc(OC(F)(F)F)c1
InChIKey: VVYFYJMXONNWBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase B-raf (SINGLE PROTEIN), Homo sapiens
UniProt: P15056
Assay: Inhibition of wild type BRAF
Measurement: IC50 = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 483.32, ALogP 5.22, HBA 4, HBD 3, PSA 96.21, QED 0.27
Compound (SMILES): Cc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: DOTUNKPRWZJBPQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.49, ALogP 5.6, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: JIEWCPLESIGUCY-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 462.55, ALogP 4.7, HBA 6, HBD 1, PSA 93.2, QED 0.42
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccccc3)s2)cc1
InChIKey: CMQAWVFVROPQLX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.49, ALogP 5.6, HBA 4, HBD 1, PSA 59.06, QED 0.45
Compound (SMILES): Cc1ccc(C(=O)Nc2nc(-c3ccccc3)c(C(=O)c3ccc(Cl)cc3)s2)cc1
InChIKey: VIFNFZUIGYFVAV-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 432.93, ALogP 6.26, HBA 4, HBD 1, PSA 59.06, QED 0.38
Compound (SMILES): CCCOCCn1c(=O)c(N2CCN(CCO)CC2)nc2cnc(-c3ccc(OC)nc3)cc21
InChIKey: MNLNAGRCHNMKKJ-UHFFFAOYSA-N
Target: High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8B (SINGLE PROTEIN), Homo sapiens
UniProt: O95263
Assay: Inhibition of PDE8B
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 468.56, ALogP 1.4, HBA 10, HBD 1, PSA 105.84, QED 0.44
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccco1
InChIKey: IKMNLKQUUGRBCM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki = 662 nM (pChEMBL 6.179999828338623)
Descriptors: MW 374.42, ALogP 4.89, HBA 5, HBD 1, PSA 72.2, QED 0.51
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1)c1ccco1
InChIKey: MLQXWMXBRZGYCZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 408.87, ALogP 5.54, HBA 5, HBD 1, PSA 72.2, QED 0.44
Compound (SMILES): CN1CCN(c2nc(NCCS(=O)(=O)Nc3ccccc3)c3cc(Cl)ccc3n2)CC1
InChIKey: NZJWHALWWHWBKF-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity to rat histamine H4 receptor
Measurement: Ki = 1.549 nM (pChEMBL 8.8100004196167)
Descriptors: MW 460.99, ALogP 2.89, HBA 7, HBD 2, PSA 90.46, QED 0.56
Compound (SMILES): CCNC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: DVMSICPLFFAWJD-UHFFFAOYSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P10253
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 270.36, ALogP 4.02, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): CC(C)(C)NC(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VEHORJYPKNVWKA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 298.41, ALogP 4.8, HBA 2, HBD 1, PSA 32.34, QED 0.76
Compound (SMILES): NNC(=O)c1cc2ccccc2cc1NS(=O)(=O)c1ccccc1
InChIKey: NBSWNEYEAADJGQ-UHFFFAOYSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 177.8 nM (pChEMBL 6.75)
Descriptors: MW 341.39, ALogP 2.24, HBA 4, HBD 3, PSA 101.29, QED 0.38
Compound (SMILES): CN1CCN(c2nc(NCCS(N)(=O)=O)c3cc(Cl)ccc3n2)CC1
InChIKey: OHDSUJXVSILWRG-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q91ZY1
Assay: Binding affinity to rat histamine H4 receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 384.89, ALogP 0.74, HBA 7, HBD 2, PSA 104.45, QED 0.78
Compound (SMILES): CO[P@]1(=O)OC[C@H]2COC(=O)C2=C(C)O1
InChIKey: OMPQJMDGDAAXPE-NPMWZIQKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE at pH 8
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 234.14, ALogP 1.23, HBA 6, HBD 0, PSA 71.06, QED 0.5
Compound (SMILES): CO[P@@]1(=O)CC[C@H]2COC(=O)C2=C(C)O1
InChIKey: JBANMOPKOHITOL-ZIDLFYJRSA-N
Target: Hormone-sensitive lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15304
Assay: Inhibition of rat hormone sensitive lipase assessed as oleic acid release from [3H]triolein by scintillation counting
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 232.17, ALogP 1.69, HBA 5, HBD 0, PSA 61.83, QED 0.51
Compound (SMILES): COC(=O)C1=C(C)OP(=O)(OC)CCC1
InChIKey: GYEHUGPUFOMJON-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human AChE at pH 6
Measurement: IC50 = 26000 nM (pChEMBL 4.579999923706055)
Descriptors: MW 234.19, ALogP 2.08, HBA 5, HBD 0, PSA 61.83, QED 0.54
Compound (SMILES): O=C(NCCc1ccccc1)N1c2ccccc2Sc2ccccc21
InChIKey: WGZJNOARAAPYBY-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 346.46, ALogP 5.24, HBA 2, HBD 1, PSA 32.34, QED 0.7
Compound (SMILES): CCN(CC)C(=O)N1c2ccccc2Sc2ccccc21
InChIKey: VZWXJPGNJLOWRM-UHFFFAOYSA-N
Target: Serine-protein kinase ATM (SINGLE PROTEIN), Homo sapiens
UniProt: Q13315
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.41, ALogP 4.75, HBA 2, HBD 0, PSA 23.55, QED 0.8
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: GYXAXLLQFNASIO-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf spleen PNP assessed as inhibition of 7-methylguanosine phosphorolysis after 50 mins by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 406.37, ALogP 3.8, HBA 6, HBD 3, PSA 123.09, QED 0.39
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: YQNJUMKKHIZTJF-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf spleen PNP assessed as inhibition of 7-methylguanosine phosphorolysis after 50 mins by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 420.4, ALogP 4.19, HBA 6, HBD 3, PSA 123.09, QED 0.35
Compound (SMILES): CCOP(=O)(OCC)C(F)(F)CCCCCCCc1c[nH]c2c(=O)[nH]c(N)nc12
InChIKey: ZZPPPMLAIPJXSY-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Bos taurus
UniProt: P55859
Assay: Inhibition of calf spleen PNP assessed as inhibition of 7-methylguanosine phosphorolysis after 50 mins by spectrophotometry in presence of 1 mM inorganic phosphate
Measurement: Ki = 0.94 nM (pChEMBL 9.029999732971191)
Descriptors: MW 434.42, ALogP 4.58, HBA 6, HBD 3, PSA 123.09, QED 0.31
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2F)S1
InChIKey: HWSHSFNYTZXIGL-YVMONPNESA-N
Target: Insulin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06213
Assay: Inhibition of IR by ELISA
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 223.23, ALogP 2.15, HBA 3, HBD 1, PSA 46.17, QED 0.74
Compound (SMILES): COc1ccc(/C(C)=N/OC(N)=O)cc1OC1CCCC1
InChIKey: STTRYQAGHGJXJJ-LICLKQGHSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of human His-tagged PDE4B catalytic domain expressed in Escherichia coli BL21-CodonPlus(DE3) cells using [3H]cAMP or [3H]cGMP as substrate incubated for 30 mins by scintillation counting method
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 292.34, ALogP 2.84, HBA 5, HBD 1, PSA 83.14, QED 0.51
Compound (SMILES): COc1cc(/C=C2/SC(=O)NC2=O)ccc1OCc1ccccc1
InChIKey: ZMPONXGAPWHWCS-MHWRWJLKSA-N
Target: Histone-lysine N-methyltransferase 2A (SINGLE PROTEIN), Homo sapiens
UniProt: Q03164
Assay: PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)]
Measurement: Potency = 7079.5 nM (pChEMBL 5.150000095367432)
Descriptors: MW 341.39, ALogP 3.6, HBA 5, HBD 1, PSA 64.63, QED 0.84
Compound (SMILES): COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1
InChIKey: UEHTWMMZNLKDPS-OBKDMQGPSA-N
Target: Sodium/glucose cotransporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P13866
Assay: Inhibition of full length human SGLT1 assessed as methyl-alpha-D-[U-14C]glucopyranoside uptake after 2 hrs by cell-based topcount scintillation counting analysis
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 394.85, ALogP 1.45, HBA 6, HBD 4, PSA 99.38, QED 0.61
Compound (SMILES): COc1c(Br)cc(/C=C2\SC(=O)NC2=O)cc1Br
InChIKey: QXEKLTNOLUIGMQ-YWEYNIOJSA-N
Target: Transthyretin (SINGLE PROTEIN), Homo sapiens
UniProt: P02766
Assay: FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 small molecule library for compounds that displaced probe 5 from the T4 binding of TTR. The FP assay was performed in 384-well plate using very low concentration of probe 5 (1.5 nM) and TTR (50 nM) in a 10 μL assay volume. A detergent (0.01% Triton-X100) was added to the assay buffer to avoid any false positive hits from promiscuous, aggregate-based inhibitors. The assay demonstrated robust performance, with a very good dynamic range (−70-230 mP) and a Z′ factor in the range of 0.57-0.78 (FIGS. 4A and 4B). "Hits" were defined as compounds that resulted in at least 50% decrease in fluorescence polarization and demonstrated relative fluorescence between 70 and 130%. Many fluorescence quenchers and enhancers having less than 70% and greater than 130% total fluorescence relative to a control, respectively, were excluded from the hit list. 200 compounds were designated as positive hits (0.167% hit rate).
Measurement: IC50 = 301 nM (pChEMBL 6.519999980926514)
Descriptors: MW 393.06, ALogP 3.54, HBA 4, HBD 1, PSA 55.4, QED 0.78
Compound (SMILES): COc1cc(-c2nc(NC(C)=O)sc2-c2ccncc2)cc(OC)c1OC
InChIKey: VDJVLRLNAOFIPW-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 385.45, ALogP 3.86, HBA 7, HBD 1, PSA 82.57, QED 0.69
Compound (SMILES): Cn1cnc2c(N[C@H]3C[C@H]4CC[C@@H]3C4)ncnc21
InChIKey: MTQYIGCUBBMQCJ-AEJSXWLSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Binding affinity to guinea pig adenosine A1 receptor
Measurement: Ki = 375 nM (pChEMBL 6.429999828338623)
Descriptors: MW 243.31, ALogP 1.96, HBA 5, HBD 1, PSA 55.63, QED 0.88
Compound (SMILES): OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]ccc23)CC1
InChIKey: RBZNJGHIKXAKQE-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity to human adenosine A3 receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 308.39, ALogP 3.34, HBA 4, HBD 3, PSA 73.83, QED 0.69
Compound (SMILES): CCCCCOc1c(OC)ccc2cc(C(=O)NCCc3ccc(F)cc3)c(=O)[nH]c12
InChIKey: WWELUXQZNVVTBE-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity to CB2 receptor (unknown origin)
Measurement: Ki = 0.019 nM (pChEMBL 10.720000267028809)
Descriptors: MW 426.49, ALogP 4.22, HBA 4, HBD 2, PSA 80.42, QED 0.48
Compound (SMILES): Cc1ccc(S(=O)(=O)N2C(=O)/C(=C3\SC(=S)NC3=O)c3ccccc32)cc1
InChIKey: QNMKHHLSUSDJFU-PFONDFGASA-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 = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 416.51, ALogP 2.59, HBA 6, HBD 1, PSA 83.55, QED 0.6
Compound (SMILES): CCCn1c(=O)c2c(ncn2CCN(CC)CCO)n(CCc2ccc(N)cc2)c1=O
InChIKey: VNYUXHOJOYUEEJ-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Binding affinity to human adenosine A2B receptor
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 428.54, ALogP 0.91, HBA 9, HBD 2, PSA 111.31, QED 0.44
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: WZXFOAZZXYPSMA-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 294.38, ALogP 4.08, HBA 4, HBD 1, PSA 41.99, QED 0.74
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: BGYXBDWCLAKHEF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 324.41, ALogP 4.09, HBA 5, HBD 1, PSA 51.22, QED 0.72
Compound (SMILES): CNc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: OFCNQBFNYGMDQT-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 328.82, ALogP 4.74, HBA 4, HBD 1, PSA 41.99, QED 0.7
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1
InChIKey: VMTZCTQCFMWSEO-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki = 1640 nM (pChEMBL 5.789999961853027)
Descriptors: MW 352.42, ALogP 4.61, HBA 5, HBD 1, PSA 68.29, QED 0.68
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(OC)cc2)s1
InChIKey: JIYLUSOKVKCFJF-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 382.44, ALogP 4.62, HBA 6, HBD 1, PSA 77.52, QED 0.63
Compound (SMILES): CCOC(=O)Nc1nc(-c2ccccc2)c(C(=O)c2ccc(Cl)cc2)s1
InChIKey: QLDONWGCRXGAIQ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.86, ALogP 5.26, HBA 5, HBD 1, PSA 68.29, QED 0.61
Compound (SMILES): O=C(c1ccccc1)c1sc(Nc2ccccc2)nc1-c1ccccc1
InChIKey: LQFHHNJNCSFAOJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 356.45, ALogP 5.78, HBA 4, HBD 1, PSA 41.99, QED 0.46
Compound (SMILES): COc1cc([C@H]2Oc3c(O)cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3[C@@H]2CO)ccc1O
InChIKey: BMLIIPOXVWESJG-KEDVUCMTSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: IC50 = 44900 nM (pChEMBL 4.349999904632568)
Descriptors: MW 482.44, ALogP 2.4, HBA 10, HBD 6, PSA 166.14, QED 0.33
Compound (SMILES): CC(=O)NN1C(=O)/C(=C/c2ccc(Br)o2)SC1=S
InChIKey: TXLJNTGPMJQXJR-DAXSKMNVSA-N
Target: Protein Tat (SINGLE PROTEIN), Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)
UniProt: P04608
Assay: PubChem BioAssay. An HIV-1 Tat-TAR Fluorescence Polarization (FP) Counter Screen to evaluate Inhibitors Targeting HIV-1 Vif-dependent Degradation of Human APOBEC3G.   (Class of assay: confirmatory) 
Measurement: IC50  36195 nM (pChEMBL 4.440999984741211)
Descriptors: MW 347.22, ALogP 2.29, HBA 5, HBD 1, PSA 62.55, QED 0.66
Compound (SMILES): Cc1ccsc1/C=C1\SC(=S)N(CC2CCCO2)C1=O
InChIKey: PJPVQHJGBFTRDK-GHXNOFRVSA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay; Stimulation with EGF. (Class of assay: confirmatory) [Related pubchem assays: 995 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 325.48, ALogP 3.44, HBA 5, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): COc1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IRJBYMFVFODZTL-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.48, ALogP 5.79, HBA 5, HBD 1, PSA 51.22, QED 0.43
Compound (SMILES): Cc1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: FJMIUNJCELHTHX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 370.48, ALogP 6.09, HBA 4, HBD 1, PSA 41.99, QED 0.43
Compound (SMILES): CS(=O)(=O)c1ccc(C(=O)c2sc(Nc3ccccc3)nc2-c2ccccc2)cc1
InChIKey: IILYBKYBRATCRC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 434.54, ALogP 5.19, HBA 6, HBD 1, PSA 76.13, QED 0.42
Compound (SMILES): O=C(Nc1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)c1ccccc1
InChIKey: PCQHQQZQXRSVDE-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 384.46, ALogP 5.29, HBA 4, HBD 1, PSA 59.06, QED 0.48
Compound (SMILES): COc1ccc(C(=O)c2sc(NC(=O)c3ccccc3)nc2-c2ccccc2)cc1
InChIKey: HXUJIGVGVYJAGZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]MSX2 from adenosine A2A receptor in rat brain striatum membrane
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 414.49, ALogP 5.3, HBA 5, HBD 1, PSA 68.29, QED 0.43
Compound (SMILES): COc1cc([C@@H]2Oc3cc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)ccc3O[C@H]2CO)ccc1O
InChIKey: SEBFKMXJBCUCAI-WAABAYLZSA-N
Target: Solute carrier organic anion transporter family member 2B1 (SINGLE PROTEIN), Homo sapiens
UniProt: O94956
Assay: Inhibition of OATP2B1 (unknown origin) expressed in MDCK2 cells assessed as reduction of [3H]estrone-3-sulfate uptake after 3 mins by beta-counting
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): COc1cc([C@H]2Oc3ccc([C@H]4Oc5cc(O)cc(O)c5C(=O)[C@@H]4O)cc3O[C@@H]2CO)ccc1O
InChIKey: FDQAOULAVFHKBX-HKTJVKLFSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of diphenolase activity of mushroom tyrosinase assessed as reduction in dopachrome formation using L-DOPA substrate by UV-Vis spectrophotometry
Measurement: IC50 = 16700 nM (pChEMBL 4.78000020980835)
Descriptors: MW 482.44, ALogP 2.36, HBA 10, HBD 5, PSA 155.14, QED 0.37
Compound (SMILES): N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O
InChIKey: LEVWYRKDKASIDU-IMJSIDKUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity towards human CHRM2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 240.31, ALogP -0.81, HBA 6, HBD 4, PSA 126.64, QED 0.34
Compound (SMILES): O=[N+]([O-])c1ccc(/C=C/c2ccc3cccc(O)c3n2)cc1
InChIKey: IYNSTUJMKUTNSD-XBXARRHUSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3981.1 nM (pChEMBL 5.400000095367432)
Descriptors: MW 292.29, ALogP 4.02, HBA 4, HBD 1, PSA 76.26, QED 0.58
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](CCCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: IYUQNBTYGGJEAT-OKYOBFRVSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 618.65, ALogP -2.71, HBA 8, HBD 10, PSA 282, QED 0.07
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N\OCCNC(=O)CCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC1=O
InChIKey: WUEFOEAIDROUBP-VCZJQYJRSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 1035.08
Compound (SMILES): N=C(N)NCCC[C@@H]1NC(=O)[C@H](c2ccc(CNC(=O)CCC(=O)O)cc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
InChIKey: YPBCOKBVZUVWMI-MVPDCNEZSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 737.77, ALogP -2.11, HBA 9, HBD 11, PSA 311.1, QED 0.06
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)CCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: RUUXOWOHEJZKAR-IAKHXZQESA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 1168.24
Compound (SMILES): CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCCNC(=O)COCCOCCOCC(=O)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccccc3)NC(=O)[C@H](CC(=O)O)NC(=O)CNC(=O)[C@H](CCCNC(=N)N)NC2=O)cc1
InChIKey: VGFHUCRCHTYYLJ-JDVSJNKNSA-N
Target: Integrin alpha-V/beta-5 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18084
Assay: Inhibition of integrin alphaVbeta5 receptor-mediated adhesion of human A498 cells to vitronectin after 1 hr by toluidine blue staining
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 1272.34
Compound (SMILES): CN1CCN(c2cc(C(=O)Nc3ccc4c(c3)-c3c(c(C(N)=O)nn3-c3ccc(F)cc3)CC4)c(Cl)cn2)CC1
InChIKey: ZLEZHGHFWIHCGU-UHFFFAOYSA-N
Target: Inhibitor of nuclear factor kappa-B kinase subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: O14920
Assay: Inhibition of human recombinant IKK2 in human PBMC
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 560.03, ALogP 3.93, HBA 7, HBD 2, PSA 109.38, QED 0.38