lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cncs2)n1)C1CC1
InChIKey: RBIFOILYUCIGQJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 322.39, ALogP 3.62, HBA 5, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ncco2)n1)C1CC1
InChIKey: PFPDRUASIFTMIX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 702 nM (pChEMBL 6.150000095367432)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): c1coc(-c2nc3[nH]ccc3cc2-c2ccncn2)c1
InChIKey: SDUHCRWJXFZMQH-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Displacement of [3H]DPCPX from human adenosine A2B receptor expressed in HEK293 cells after 60 mins by filtration binding assay
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 262.27, ALogP 3.28, HBA 4, HBD 1, PSA 67.6, QED 0.6
Compound (SMILES): O=c1[nH]c(=O)c2cc(-c3ccncn3)c(-c3ccco3)nc2[nH]1
InChIKey: VYTAHRSDFGGCON-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2A receptor expressed in human HeLa cells after 1 hr by scintillation proximity assay
Measurement: Ki = 181 nM (pChEMBL 6.739999771118164)
Descriptors: MW 307.27, ALogP 1.33, HBA 6, HBD 2, PSA 117.53, QED 0.58
Compound (SMILES): COCCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: GAXILAKHCIFTTO-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 459.96, ALogP 3.83, HBA 8, HBD 1, PSA 98.48, QED 0.42
Compound (SMILES): O=C1NC(=S)S/C1=C\c1ccc(OCCCN2CCCCC2)cc1
InChIKey: IWHWCNPQWQHGCP-SSZFMOIBSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human recombinant PPARgamma LBD expressed in african green monkey COS7 cells coexpressing GAL4 by luciferase reporter gene transactivation assay
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 362.52, ALogP 3.43, HBA 5, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): CCCCCCCCCC(=O)Oc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FLQSDEIPWQAKKS-GKFGNYHGSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 465.72, ALogP 7.59, HBA 3, HBD 0, PSA 29.54, QED 0.19
Compound (SMILES): CCCCCCCCCCOc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: NMBRVQFJGSDIBO-FAOMPSFFSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 451.74, ALogP 8.06, HBA 2, HBD 0, PSA 12.47, QED 0.3
Compound (SMILES): OC(COc1ccccc1)COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: IUABQYRNMVGELB-ZIJLIUGDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]naltrindole from human delta opioid receptor expressed in CHO cell membranes after 3 hrs by scintillation counting
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 461.65, ALogP 5.36, HBA 4, HBD 1, PSA 41.93, QED 0.57
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2C[C@@H]3C[C@H]2CN3C2CC3CCC2C3)cc1
InChIKey: BXRHLCBIHHQPHK-CVVYKNHESA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 388.58, ALogP 3.62, HBA 3, HBD 0, PSA 40.62, QED 0.79
Compound (SMILES): O[C@H]1CC2(CCC2)Cc2nc(C3CCCC3)c([C@@H](F)c3ccc(C(F)(F)F)cc3)c(C3CCCCC3)c21
InChIKey: KVTOMNNOROBXFX-CUBQBAPOSA-N
Target: Cholesteryl ester transfer protein (SINGLE PROTEIN), Homo sapiens
UniProt: P11597
Assay: Inhibition of human plasma CETP assessed as [3H]cholesterol ester transfer after 18 hrs by scintillation proximity assay
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 515.64, ALogP 9.01, HBA 2, HBD 1, PSA 33.12, QED 0.41
Compound (SMILES): O=C(c1ccc(-c2ccccc2)cc1)N1CCN(C(=O)c2ccc3cc[nH]c3c2)CC1
InChIKey: APHXKHUFVKITGC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 409.49, ALogP 4.43, HBA 2, HBD 1, PSA 56.41, QED 0.54
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)c1
InChIKey: YNLYAYGRKYOTBJ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): COc1cccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@H](C)C3)cc2)c1
InChIKey: YNLYAYGRKYOTBJ-LJQANCHMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: NOVHFEZWIDENIS-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 1086 nM (pChEMBL 5.960000038146973)
Descriptors: MW 460, ALogP 4, HBA 4, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)CC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: UNTFMKWQIPWJAC-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 477.99, ALogP 3.94, HBA 4, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: RKNXIUHKWMPMBY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 606 nM (pChEMBL 6.21999979019165)
Descriptors: MW 528, ALogP 4.78, HBA 4, HBD 1, PSA 77.37, QED 0.45
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: WTOBUMBRLRSCSK-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.98, ALogP 4.24, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)oc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: NIKDKNHGEBMTNT-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 434.44, ALogP 4.25, HBA 6, HBD 3, PSA 96.94, QED 0.42
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3[nH]c(=O)sc3c2)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: ACASJCMNZMOGPH-AWEZNQCLSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 450.51, ALogP 4.71, HBA 6, HBD 3, PSA 83.8, QED 0.4
Compound (SMILES): Cn1c(=O)[nH]c2ccc(-c3cnc(NC[C@@H](N)Cc4ccc(C(F)(F)F)cc4)s3)cc21
InChIKey: FLAQHSSOAXIOIA-HNNXBMFYSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 447.49, ALogP 3.99, HBA 6, HBD 3, PSA 88.73, QED 0.42
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cnco2)n1)C1CC1
InChIKey: FKVPNOVTCOJFFH-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 306.33, ALogP 3.15, HBA 5, HBD 1, PSA 80.91, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccccc2F)n1)C1CC1
InChIKey: QUVRBMYDRIIHLI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 123 nM (pChEMBL 6.909999847412109)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2cccc(F)c2)n1)C1CC1
InChIKey: XTKWYENKGIRGAI-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): CC(=O)NCCNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: LIILEQHUPAOYBP-UHFFFAOYSA-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 = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 472.96, ALogP 2.93, HBA 8, HBD 2, PSA 118.35, QED 0.41
Compound (SMILES): O=S(=O)(c1ccccc1)c1nnn2c1nc(NCc1ccccc1)c1cc(Cl)ccc12
InChIKey: NTXJZPTUCBFMTR-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 449.92, ALogP 4.38, HBA 7, HBD 1, PSA 89.25, QED 0.43
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(OC(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: UPQNBHKMICCAIA-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.51, ALogP 5.72, HBA 3, HBD 1, PSA 65.64, QED 0.38
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1
InChIKey: RKNXIUHKWMPMBY-OAQYLSRUSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 584 nM (pChEMBL 6.230000019073486)
Descriptors: MW 528, ALogP 4.78, HBA 4, HBD 1, PSA 77.37, QED 0.45
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIKey: RKNXIUHKWMPMBY-NRFANRHFSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 528, ALogP 4.78, HBA 4, HBD 1, PSA 77.37, QED 0.45
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)[C@@H](c2ccccc2)C1
InChIKey: WTOBUMBRLRSCSK-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.98, ALogP 4.24, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)C1=NN(c2ccc(Cl)cc2)[C@H](c2ccccc2)C1
InChIKey: WTOBUMBRLRSCSK-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.98, ALogP 4.24, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): N[C@H](CNc1ncc(-c2ccc3c(c2)CNC3=O)s1)Cc1ccc(C(F)(F)F)cc1
InChIKey: UFEUMFPFVBUZRR-INIZCTEOSA-N
Target: RAC-alpha serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: P31749
Assay: Inhibition of human AKT1 in human U87MG cells assessed as PRAS40 phosphorylation after 1 hr by ELISA
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 432.47, ALogP 4.05, HBA 5, HBD 3, PSA 80.04, QED 0.55
Compound (SMILES): CC(=O)Nc1ccc(-c2ccncc2)c(-c2cccc(F)c2)n1
InChIKey: NTDOSIOCCLEQMK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 307.33, ALogP 3.91, HBA 3, HBD 1, PSA 54.88, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccc(F)cc2)n1)C1CC1
InChIKey: WNNJUBCDKKEQRA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 333.37, ALogP 4.3, HBA 3, HBD 1, PSA 54.88, QED 0.77
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccccn2)n1)C1CC1
InChIKey: OHTMLKHQLZWGCY-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 940 nM (pChEMBL 6.03000020980835)
Descriptors: MW 316.36, ALogP 3.55, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): O=C(Nc1ccc(-c2ccncc2)c(-c2ccncc2)n1)C1CC1
InChIKey: YDGZTEVHLPBBGZ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells after 90 mins by filtration binding assay
Measurement: Ki = 338 nM (pChEMBL 6.46999979019165)
Descriptors: MW 316.36, ALogP 3.55, HBA 4, HBD 1, PSA 67.77, QED 0.8
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2)c2cc(Cl)ccc23)cc1
InChIKey: CYNGGCKWFXVKRR-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Permissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 477.98, ALogP 4.94, HBA 7, HBD 1, PSA 89.25, QED 0.37
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2ccccc2OC)c2cc(Cl)ccc23)cc1
InChIKey: RYKZAWJXIAXRFG-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 508, ALogP 4.95, HBA 8, HBD 1, PSA 98.48, QED 0.33
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(NCc2cccc(OC)c2)c2cc(Cl)ccc23)cc1
InChIKey: IMSHSBNUQUNIRH-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 = 17782.8 nM (pChEMBL 4.75)
Descriptors: MW 508, ALogP 4.95, HBA 8, HBD 1, PSA 98.48, QED 0.33
Compound (SMILES): COc1ccccc1CNc1nc2c(S(=O)(=O)c3ccc(C)c(C)c3)nnn2c2ccc(Cl)cc12
InChIKey: CCTUIJCXTCZORF-UHFFFAOYSA-N
Target: Relaxin receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HBX9
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508, ALogP 5, HBA 8, HBD 1, PSA 98.48, QED 0.34
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)C3)cc1
InChIKey: DJLICOBFOFJIQN-YIONKMFJSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 323.46, ALogP 2.66, HBA 3, HBD 1, PSA 57.61, QED 0.91
Compound (SMILES): COC1C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: WBICJTMCMWVMAJ-XYPWUTKMSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 337.49, ALogP 3.31, HBA 3, HBD 0, PSA 46.61, QED 0.85
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(C(F)(F)F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MYYHPWVXRPLYMD-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 5.84, HBA 2, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3cccc(F)c3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: LGKIWGDJKNJYMG-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: GGUUYQBMWBFCFQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 423.52, ALogP 4.82, HBA 2, HBD 1, PSA 56.41, QED 0.51
Compound (SMILES): COc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIKey: WGTCBXOFOSMWEQ-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: YKSOYOBAOKSFBF-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 477.99, ALogP 3.4, HBA 3, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ABYRMVVDOJFFOY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 528, ALogP 4.24, HBA 3, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ABYRMVVDOJFFOY-HXUWFJFHSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 528, ALogP 4.24, HBA 3, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CC(C)c1ccc(NC(=O)Oc2ccc3c(c2)[C@]2(C)CCN(CCc4ccccc4)[C@@H]2N3C)cc1
InChIKey: WKDFOVDLOVYRAJ-JDXGNMNLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of human erythrocytes AChE
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 469.63, ALogP 6.4, HBA 4, HBD 1, PSA 44.81, QED 0.45
Compound (SMILES): Cc1nc2cc(C[C@H](C)CN3C[C@@H]4CCCC[C@@H]4[C@H](C(=O)N4CCN(c5ccc(F)c(F)c5)CC4)C3)ccc2o1
InChIKey: ORWKFKYYOVHTJR-FOEQRGQYSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human SST2 receptor
Measurement: Kd = 5495.41 nM (pChEMBL 5.260000228881836)
Descriptors: MW 550.69, ALogP 5.68, HBA 5, HBD 0, PSA 52.82, QED 0.4
Compound (SMILES): C[C@@H](Cc1ccc2nsnc2c1)CN1C[C@@H]2CCCC[C@@H]2[C@H](C(=O)N2CCN(c3ccc(F)c(F)c3)CC2)C1.O=C(O)/C=C/C(=O)O
InChIKey: IZJQLAVGJBYCQR-BDQNSCOVSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human SST2 receptor
Measurement: Kd = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 553.72, ALogP 5.24, HBA 6, HBD 0, PSA 52.57, QED 0.42
Compound (SMILES): COc1ccc(C[C@H](C)CN2C[C@@H]3CCCC[C@@H]3[C@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O
InChIKey: SCJCAKLZCWCCCO-HTCZGZADSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human SST2 receptor
Measurement: Kd = 4570.88 nM (pChEMBL 5.340000152587891)
Descriptors: MW 526.67, ALogP 4.63, HBA 5, HBD 0, PSA 48.91, QED 0.53
Compound (SMILES): COc1ccc(C[C@@H](C)CN2C[C@H]3CCCC[C@H]3[C@@H](C(=O)N3CCN(c4ccc(F)c(F)c4)CC3)C2)cn1.O=C(O)/C=C/C(=O)O
InChIKey: SCJCAKLZCWCCCO-RQBPHLKLSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Binding affinity to human SST2 receptor
Measurement: Kd = 38018.94 nM (pChEMBL 4.420000076293945)
Descriptors: MW 526.67, ALogP 4.63, HBA 5, HBD 0, PSA 48.91, QED 0.53
Compound (SMILES): CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CC[C@H]2CC(O)(C(F)(F)F)C3)cc1
InChIKey: SOHYBDTYIFJMLR-VMZNBEPHSA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 391.46, ALogP 3.59, HBA 3, HBD 1, PSA 57.61, QED 0.84
Compound (SMILES): COC1(C(F)(F)F)C[C@H]2CC[C@@H](C1)N2S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIKey: KKHHXBXVLWYZEV-MVVMVCHASA-N
Target: 11-beta-hydroxysteroid dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28845
Assay: Displacement of [3H]cortisone from human 11beta-HSD1 expressed in baculovirus-infected Sf9 cells after 1 hr by scintillation proximity assay
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 405.48, ALogP 4.25, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MESZSUFNQDICOD-SFHVURJKSA-N
Target: Growth hormone secretagogue receptor type 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O08725
Assay: Inhibition of rat GHSR expressed in CHOK1 cells assessed as inhibition of ghrelin-induced intracellular calcium flux by aequorin flash luminescence assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3Cl)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: ZMAZHOAGBMLOSO-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.96, ALogP 5.48, HBA 2, HBD 1, PSA 56.41, QED 0.44
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccccc3C(F)(F)F)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: CZUGKEKGXKWONC-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 491.51, ALogP 5.84, HBA 2, HBD 1, PSA 56.41, QED 0.39
Compound (SMILES): Cc1ccccc1-c1ccc(C(=O)N2CCN(C(=O)c3ccc4cc[nH]c4c3)[C@@H](C)C2)cc1
InChIKey: LADSERODBYZUAW-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 437.54, ALogP 5.13, HBA 2, HBD 1, PSA 56.41, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(C(F)(F)F)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ABYRMVVDOJFFOY-FQEVSTJZSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 528, ALogP 4.24, HBA 3, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1C[C@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LXMWJJLAVBIJKA-LJQANCHMSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.98, ALogP 3.69, HBA 3, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCC(F)(F)CC1)N1C[C@@H](c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LXMWJJLAVBIJKA-IBGZPJMESA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human cannabinoid CB2 receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 495.98, ALogP 3.69, HBA 3, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccn4)c3o2)cc(OC)c1OC
InChIKey: DEDZRYZURNCPPC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 450 nM (pChEMBL 6.349999904632568)
Descriptors: MW 377.4, ALogP 4.66, HBA 7, HBD 1, PSA 78.64, QED 0.52
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccccc4)c3o2)cc(OC)c1OC
InChIKey: VCWXWVQQCDUJCG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 5.26, HBA 6, HBD 1, PSA 65.75, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc(Cl)c4)c3o2)cc(OC)c1OC
InChIKey: FZAGFNHIURVENH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 410.86, ALogP 5.92, HBA 6, HBD 1, PSA 65.75, QED 0.43
Compound (SMILES): COc1ccc(-c2cccc3nc(Nc4cc(OC)c(OC)c(OC)c4)oc23)cc1
InChIKey: XYSGFDULUQQBMY-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 406.44, ALogP 5.27, HBA 7, HBD 1, PSA 74.98, QED 0.45
Compound (SMILES): O=S1(=O)N(CCN2CC=C(c3c[nH]c4cc(F)ccc34)CC2)c2cccc3c2N1CCC3
InChIKey: BJIPVHLRWSDKOS-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 452.56, ALogP 3.91, HBA 3, HBD 1, PSA 59.65, QED 0.65
Compound (SMILES): COc1ccc(-c2ccc(C(=O)N3CCN(C(=O)c4ccc5cc[nH]c5c4)[C@@H](C)C3)cc2)cc1
InChIKey: ZALZZXXESRJJEH-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 453.54, ALogP 4.83, HBA 3, HBD 1, PSA 65.64, QED 0.48
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: MIJPHKXHAZCAQK-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 507.51, ALogP 5.72, HBA 3, HBD 1, PSA 65.64, QED 0.38
Compound (SMILES): C[C@H]1CN(C(=O)c2ccc(-c3ccc(F)cc3)cc2)CCN1C(=O)c1ccc2cc[nH]c2c1
InChIKey: KFUNLUIORXHBPH-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibition of 5HT2C (receptor)
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.51, ALogP 4.96, HBA 2, HBD 1, PSA 56.41, QED 0.49
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc5ncccc5c4)c3o2)cc(OC)c1OC
InChIKey: VVOLBRCSXARCDJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 670 nM (pChEMBL 6.170000076293945)
Descriptors: MW 427.46, ALogP 5.81, HBA 7, HBD 1, PSA 78.64, QED 0.37
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4cccc(NS(C)(=O)=O)c4)c3o2)cc(OC)c1OC
InChIKey: XZUACEBPSMDTSG-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 469.52, ALogP 4.64, HBA 8, HBD 2, PSA 111.92, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(NS(C)(=O)=O)cc4)c3o2)cc(OC)c1OC
InChIKey: JRRYENJTDMKDRR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 469.52, ALogP 4.64, HBA 8, HBD 2, PSA 111.92, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc(OC)c1OC
InChIKey: RGJMICFWNAVTAA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 489.53, ALogP 4.74, HBA 8, HBD 1, PSA 95.29, QED 0.4
Compound (SMILES): CC1CCN(c2nc3c(S(=O)(=O)c4ccccc4)nnn3c3ccc(Cl)cc23)CC1
InChIKey: HTRAGHMSOBDJOB-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 441.94, ALogP 4, HBA 7, HBD 0, PSA 80.46, QED 0.48
Compound (SMILES): CC(C)c1ccc(CNc2ccc3c(c2)ncn3C)cc1
InChIKey: JXYSKVHDCDWOKI-UHFFFAOYSA-N
Target: DNA polymerase beta (SINGLE PROTEIN), Homo sapiens
UniProt: P06746
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) 
Measurement: Potency = 562.3 nM (pChEMBL 6.25)
Descriptors: MW 279.39, ALogP 4.31, HBA 3, HBD 1, PSA 29.85, QED 0.77
Compound (SMILES): Cc1[nH]c(-c2ccccc2)cc1C(=O)NCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: HMLUJXHOCKZVCO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 436.99, ALogP 4.59, HBA 3, HBD 2, PSA 51.37, QED 0.53
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1C
InChIKey: UOMWETDZWZPAFN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 451.01, ALogP 4.6, HBA 4, HBD 1, PSA 40.51, QED 0.53
Compound (SMILES): CCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C
InChIKey: IGUHNGAQSVMCOM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 25.8 nM (pChEMBL 7.590000152587891)
Descriptors: MW 465.04, ALogP 5.08, HBA 4, HBD 1, PSA 40.51, QED 0.47
Compound (SMILES): CCCn1c(-c2ccccc2)cc(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)c1C
InChIKey: JYVCNVVSFMTWGQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 479.07, ALogP 5.47, HBA 4, HBD 1, PSA 40.51, QED 0.41
Compound (SMILES): O=C(Nc1ccc(O)cc1)c1cc(NC2CCCCC2)ncn1
InChIKey: VEDUQSQBRDPRGJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Binding Assay: Membranes were prepared from CHO cells expressing S1P1 or S1P3 for use in ligand and 35S-GTPgammaS binding studies. Cells were suspended in 50 mM TRIS, pH 7.4, 2 mM EDTA, 250 mM Sucrose (buffer A) and 1x Complete protease inhibitor cocktail (Roche), and disrupted at 4° C. by nitrogen decompression using a cell disruption bomb (Parr Instrument). Following centrifugation at 1000 RPM for 10 min at 4° C., the supematant was suspended in buffer A and centrifuged again at 19000 RPM for 60 min at 4 C. The pellet was then suspended in 10 mM HEPES, pH 7.4, 1 mM EDTA, 250 mM Sucrose (Buffer B), and 1x Complete EDTA-free protease inhibitor cocktail and homogenized using a potter. Membranes were flash frozen in liquid nitrogen and stored at -80° C. [33P]sphingosine 1-phosphate (3000 Ci/mmol; American Radiolabeled Chemicals, Inc.) was added to test compounds in DMSO. Membranes and WGA SPA beads (GE Healthcare) were added to give a final volume of 100 ul in 96-well plates.
Measurement: Ki = 1680 nM (pChEMBL 5.78000020980835)
Descriptors: MW 312.37, ALogP 3.18, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)c(F)c4)c3o2)cc(OC)c1OC
InChIKey: MTBQULNINNEDEC-UHFFFAOYSA-N
Target: Non-receptor tyrosine-protein kinase TYK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29597
Assay: Inhibition of GST-tagged TYK2 assessed as inhibition of biotinylated IRS1 substrate phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 507.52, ALogP 4.88, HBA 8, HBD 1, PSA 95.29, QED 0.38
Compound (SMILES): COc1cc(Nc2nc3cccc(-c4ccc(CN5CCOCC5)cc4)c3o2)cc(OC)c1OC
InChIKey: OTGRWCKXTPMAJC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 475.55, ALogP 5.1, HBA 8, HBD 1, PSA 78.22, QED 0.38
Compound (SMILES): CN(C)C(=O)c1ccc(Nc2nc3cccc(-c4ccc(C(=O)N5CCOCC5)cc4)c3o2)cc1
InChIKey: YHHXQBNEOPDJIV-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 470.53, ALogP 4.41, HBA 6, HBD 1, PSA 87.91, QED 0.46
Compound (SMILES): CCc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2cc(Cl)ccc23)cc1
InChIKey: USVKRQOVITXFAQ-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 499, ALogP 3.03, HBA 8, HBD 1, PSA 123.55, QED 0.45
Compound (SMILES): CC(C)Oc1ccc(-n2c(C(=O)O)cc3cc(-c4ccc(C(C)(C)C)cc4)ccc32)cc1
InChIKey: GUMCVDVWBMLUSQ-UHFFFAOYSA-N
Target: Prostaglandin E synthase (SINGLE PROTEIN), Homo sapiens
UniProt: O14684
Assay: Inhibition of purified mPGES-1 (1 to 152) (unknown origin) extracted from detergent-solubilized baculovirus-infected insect Sf9 cell membranes using PGH2 as substrate assessed as PGE2 production after 2.5 mins by LC/MS analysis
Measurement: IC50 = 2580 nM (pChEMBL 5.590000152587891)
Descriptors: MW 427.54, ALogP 7.08, HBA 3, HBD 1, PSA 51.46, QED 0.37
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1CC(C)C
InChIKey: AZSKJKSQZWHDOK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 493.1, ALogP 5.72, HBA 4, HBD 1, PSA 40.51, QED 0.39
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1N1CCCCC1
InChIKey: LFTMQJKIJXUZLM-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 520.12, ALogP 5.18, HBA 5, HBD 1, PSA 43.75, QED 0.42
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1-c1ccc(F)cc1
InChIKey: SFAXUTJKZSKGCN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 80.2 nM (pChEMBL 7.099999904632568)
Descriptors: MW 531.08, ALogP 6.19, HBA 4, HBD 1, PSA 40.51, QED 0.28
Compound (SMILES): CN(c1cc(C(=O)Nc2ccc(O)cc2)ncn1)C1CCCCC1
InChIKey: UDFOJJYFSUBZEJ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 326.4, ALogP 3.2, HBA 5, HBD 2, PSA 78.35, QED 0.84
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)N(C)C
InChIKey: MBBPTMKXDHVDSS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 506.55, ALogP 5.36, HBA 6, HBD 1, PSA 70.84, QED 0.38
Compound (SMILES): CNC(=O)c1ccc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)cc1C
InChIKey: JPVQJSNRDPPJID-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 492.53, ALogP 5.02, HBA 6, HBD 2, PSA 79.63, QED 0.39
Compound (SMILES): Cc1cc(-c2cccc3nc(Nc4ccc(N5CCN(C)CC5)cc4)oc23)ccc1C(=O)N1CCOCC1
InChIKey: LFIZDKRIFIBADR-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 511.63, ALogP 4.77, HBA 7, HBD 1, PSA 74.08, QED 0.41
Compound (SMILES): Cc1cc(Nc2nc3cccc(-c4cc(F)c(CN5CCOCC5)c(F)c4)c3o2)ccc1C(=O)NCCCN(C)C
InChIKey: CCYLXRZCCYTEPD-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK3 (SINGLE PROTEIN), Homo sapiens
UniProt: P52333
Assay: Inhibition of GST-tagged JAK3 assessed as inhibition of biotinylated JAK3tide peptide phosphorylation after 60 mins by caliper mobility shift assay
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 563.65, ALogP 5.34, HBA 7, HBD 2, PSA 82.87, QED 0.25
Compound (SMILES): Cn1c(=O)c2c(-c3ccccc3)n3c(c2n(C)c1=O)C(c1cccc([N+](=O)[O-])c1)Nc1ccccc1-3
InChIKey: GJCXYXVZACAMCV-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 = 112201.8 nM (pChEMBL 3.950000047683716)
Descriptors: MW 479.5, ALogP 4.12, HBA 8, HBD 1, PSA 104.1, QED 0.31
Compound (SMILES): Cc1ccc(S(=O)(=O)c2nnn3c2nc(N2CCC(C(N)=O)CC2)c2cc(Cl)ccc23)cc1C
InChIKey: SSVJUEGVVUMQMV-UHFFFAOYSA-N
Target: Cellular tumor antigen p53 (SINGLE PROTEIN), Homo sapiens
UniProt: P04637
Assay: PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 499, ALogP 3.08, HBA 8, HBD 1, PSA 123.55, QED 0.46
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1Cc1ccccc1
InChIKey: MAOOLDXOCHBHKI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 235 nM (pChEMBL 6.630000114440918)
Descriptors: MW 527.11, ALogP 6.11, HBA 4, HBD 1, PSA 40.51, QED 0.27
Compound (SMILES): Cc1c(C(=O)NCCCN2CCN(c3cccc(Cl)c3)CC2)cc(-c2ccccc2)n1CC1CCCCC1
InChIKey: KZWBOSLLKMNBLJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells after 30 mins by rapid filtration assay
Measurement: IC50 = 213 nM (pChEMBL 6.670000076293945)
Descriptors: MW 533.16, ALogP 6.64, HBA 4, HBD 1, PSA 40.51, QED 0.31
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)[nH]c3C)CC2)c1C
InChIKey: OZHJLELZQHCGSD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 430.6, ALogP 4.55, HBA 3, HBD 2, PSA 51.37, QED 0.54
Compound (SMILES): Cc1cccc(N2CCN(CCCNC(=O)c3cc(-c4ccccc4)n(C)c3C)CC2)c1C
InChIKey: NUHJBHFWIFYLHK-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]imipramine from human SERT expressed in HEK293 cells
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 444.62, ALogP 4.56, HBA 4, HBD 1, PSA 40.51, QED 0.54
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIKey: ZFOJVKYNXYNDCO-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 191 nM (pChEMBL 6.71999979019165)
Descriptors: MW 380.49, ALogP 4.29, HBA 5, HBD 2, PSA 78.35, QED 0.73
Compound (SMILES): Cc1cc(O)ccc1NC(=O)c1cc(NC2CCCCC2)ncn1
InChIKey: BGHQPXFERWTACA-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H228
Assay: Agonist activity at S1P5 receptor expressed in CHO cells after 60 mins by [35S]-GTPgammaS binding assay
Measurement: EC50 = 258 nM (pChEMBL 6.590000152587891)
Descriptors: MW 326.4, ALogP 3.49, HBA 5, HBD 3, PSA 87.14, QED 0.75
Compound (SMILES): O=C(Nc1ccc(O)cc1F)c1cc(NC2CCCCC2)ncn1
InChIKey: JZXLMCFEWWWVCQ-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: 35S-GTPgammaS Binding: Measurements of 35S-GTPgammaS Binding: Membranes (1 to 10 ug protein) prepared as described above, were incubated in 96-well Scintiplates (PerkinElmer) with test compounds diluted in DMSO, in 180 ul of 20 mM HEPES, pH 7.4, 10 mM MgCl2, 2 ug/well Saponin, 0.2% fatty acid free BSA (Assay buffer), 140 mM NaCl and 1.7 uM GDP. The assay was initiated with the addition of 20 ul of 1.5 nM [35S]-GTPgammaS (1100 Ci/mmol; GE Healthcare) in assay buffer. After 60 min incubation at 30° C. on a shaker, plates were centrifuged for 10 min at 2000 RPM. Supernatant was discarded and membrane bound radioactivity was measured on a PerkinElmer 1450 MicroBeta counter. Triplicate samples were averaged and expressed as % response relative to S1P activation in absence of compound (n=2).
Measurement: EC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 330.36, ALogP 3.32, HBA 5, HBD 3, PSA 87.14, QED 0.75