lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)C1=CCCN(C2CCC3(Cc4cc(F)ccc4Cc4ccccc43)C2)C1
InChIKey: PXJLHYOGLFJGQN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 391.49, ALogP 4.48, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): O=C(NCc1cccnc1N1CCCC1)c1cncc(-c2ccc(Cl)cc2)n1
InChIKey: XUEHBVFEQMVDHJ-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 393.88, ALogP 3.72, HBA 5, HBD 1, PSA 71.01, QED 0.71
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)Nc3cc(C)cc(C)c3)n2)cc1
InChIKey: KFGUDEORIBZTGM-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 347.42, ALogP 4.41, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCc1cc(-c2ccc(C(=O)c3cccc(O)c3)s2)ccc1O
InChIKey: VKLRIPXITOKYKX-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 786 nM (pChEMBL 6.110000133514404)
Descriptors: MW 324.4, ALogP 4.62, HBA 4, HBD 2, PSA 57.53, QED 0.69
Compound (SMILES): Cc1cc(-c2ncc(C(=O)c3cccc(O)c3)s2)ccc1O
InChIKey: GDFMYEFJACGIFR-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P37059
Assay: Inhibition of human placenta 17beta-HSD2 using [2,4,6,7-3H]-17beta-estradiol as substrate after 10 mins
Measurement: IC50 = 485 nM (pChEMBL 6.309999942779541)
Descriptors: MW 311.36, ALogP 3.76, HBA 5, HBD 2, PSA 70.42, QED 0.72
Compound (SMILES): CC1CN(Cc2ccccc2)CCC1N1C(=O)Cc2ccccc21
InChIKey: LQMJWHNITHLMNQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 320.44, ALogP 3.49, HBA 2, HBD 0, PSA 23.55, QED 0.86
Compound (SMILES): CCC(NC(=O)c1cc(-c2ccccc2)nc2ccccc12)c1ccccn1
InChIKey: ZUKHCFDOVYFUHP-UHFFFAOYSA-N
Target: Neuromedin-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P29371
Assay: Antagonist activity against human NK3 receptor expressed in HEK293 cells assessed as inhibition of MePhe7-NKB-induced increase of intracellular calcium level by fluorescent plate-reader analysis
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 367.45, ALogP 5.18, HBA 3, HBD 1, PSA 54.88, QED 0.53
Compound (SMILES): N[C@H]1CCSSCC[C@H](C(=O)NCc2ccccc2CC(=O)O)NC(=O)C[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: ANIBETHRRCCYKY-ACIOBRDBSA-N
Target: Leucyl-cystinyl aminopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UIQ6
Assay: Displacement of [3H]AL-11 from human IRAP expressed in CHO-K1 cells after 30 mins by liquid scintillation counting in absence of 30 mM EDTA/600 uM 1,10-Phe
Measurement: Ki = 13879 nM (pChEMBL 4.860000133514404)
Descriptors: MW 574.73, ALogP 1.74, HBA 8, HBD 6, PSA 170.85, QED 0.27
Compound (SMILES): O=C1NC(=O)N(COCCO)C(=O)C1Cc1cccc(OCc2ccccc2)c1
InChIKey: KTBGXWUGOOTKNO-UHFFFAOYSA-N
Target: Uridine phosphorylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16831
Assay: Inhibition of human uridine phosphorylase
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 398.42, ALogP 1.47, HBA 6, HBD 2, PSA 105.17, QED 0.49
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2cc(Cl)ccc2c1=O
InChIKey: PYCJRTFNOGPLEL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 462.99, ALogP 3.46, HBA 7, HBD 1, PSA 80.28, QED 0.35
Compound (SMILES): Nn1c(CCCCN2CCN(c3ccc4ccccc4n3)CC2)nc2c(Cl)cccc2c1=O
InChIKey: XVBPOYYIPRSULQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 462.99, ALogP 3.46, HBA 7, HBD 1, PSA 80.28, QED 0.35
Compound (SMILES): CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC(=O)[C@@]4(O)C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey: SJZZRXMQSAXCFD-ZCBMJONGSA-N
Target: Oxysterol-binding protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P22059
Assay: Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate assessed as inhibition constant by competitive binding assay
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 418.66, ALogP 5.76, HBA 3, HBD 2, PSA 57.53, QED 0.6
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4)c3c2)CC1
InChIKey: SVLOBFJUUCMSOY-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 by cyclase assay
Measurement: IC50 = 8.8 nM (pChEMBL 8.0600004196167)
Descriptors: MW 356.45, ALogP 2.15, HBA 5, HBD 1, PSA 69.3, QED 0.78
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCN(C)CC3)ccc21
InChIKey: LFXPBNDNUNSBSH-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 by cyclase assay
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 462.62, ALogP 4.43, HBA 6, HBD 0, PSA 58.44, QED 0.44
Compound (SMILES): CC(C)Cn1nc(S(=O)(=O)c2cccc3ccccc23)c2cc(N3CCNCC3)ccc21
InChIKey: JJOOPJBXZHKRLQ-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 by cyclase assay
Measurement: IC50 = 4.6 nM (pChEMBL 8.34000015258789)
Descriptors: MW 448.59, ALogP 4.09, HBA 6, HBD 1, PSA 67.23, QED 0.5
Compound (SMILES): CCCc1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIKey: ZGGYOILMOSVVLZ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 772.5 nM (pChEMBL 6.110000133514404)
Descriptors: MW 472.55, ALogP 5.17, HBA 7, HBD 0, PSA 77.97, QED 0.33
Compound (SMILES): CC(C)c1nc2c(=O)n(Cc3ccccc3)nc(-c3ccncc3)c2c2cc(-c3ccccc3)nn12
InChIKey: SLEPPLXCGFHNMN-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 472.55, ALogP 5.34, HBA 7, HBD 0, PSA 77.97, QED 0.34
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(Br)c1N
InChIKey: FJRBKSBLUCQFJJ-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 547.53, ALogP 5.44, HBA 5, HBD 2, PSA 90.65, QED 0.32
Compound (SMILES): COc1cc(CC(=O)NCC(COC(=O)C(C)(C)C)Cc2ccc(C(C)(C)C)cc2)cc(I)c1OC(C)=O
InChIKey: FEWALVDCMIKQBW-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Antagonist activity at rat TRPV1 expressed in CHO cells assessed as inhibition of capsaicin-induced calcium uptake
Measurement: Ki = 19.1 nM (pChEMBL 7.71999979019165)
Descriptors: MW 637.56, ALogP 5.63, HBA 6, HBD 1, PSA 90.93, QED 0.21
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-TUXUZCGSSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: Inhibition of human CYP2D6 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): O=C(O)c1ccc(/C=C2\C(=O)N(c3ccccc3)N=C2c2ccccc2)cc1
InChIKey: CHKAOKYVRDJOKF-HKWRFOASSA-N
Target: Genome polyprotein (SINGLE PROTEIN), Coxsackievirus B3 (strain Nancy)
UniProt: P03313
Assay: Inhibition of coxsackievirus B3 3C protease by fluorescence plate reader analysis
Measurement: IC50 = 51100 nM (pChEMBL 4.289999961853027)
Descriptors: MW 368.39, ALogP 4.22, HBA 3, HBD 1, PSA 69.97, QED 0.7
Compound (SMILES): Cc1cc(N)nc(C[C@@H]2CNC[C@@H]2NCCNCCc2cccc(F)c2)c1.Cl
InChIKey: VMKLHBDAKACSJD-XLCHORMMSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Bos taurus
UniProt: P29473
Assay: Inhibition of bovine recombinant eNOS expressed in Escherichia coli using L-arginine as substrate assessed as NO production by hemoglobin capture assay
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 371.5, ALogP 1.66, HBA 5, HBD 4, PSA 75, QED 0.5
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)Nc3cccc(C)c3)n2)cc1
InChIKey: MDLXULGUOHLVMN-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 333.39, ALogP 4.1, HBA 4, HBD 1, PSA 64.11, QED 0.76
Compound (SMILES): CCOc1ccc(-c2cncc(C(=O)NCc3ccccc3C)n2)cc1
InChIKey: ONXXBNABQCHJHC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 347.42, ALogP 3.78, HBA 4, HBD 1, PSA 64.11, QED 0.74
Compound (SMILES): CCC(C)(C)C1CCC(N2CCC(C3C(=O)Nc4ccccc43)CC2)CC1
InChIKey: OPRXBLIAOOZDAC-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 368.57, ALogP 5.43, HBA 2, HBD 1, PSA 32.34, QED 0.77
Compound (SMILES): C1=C(c2cccnc2)CC2CCC1CN2Cc1ccccc1
InChIKey: CRKOAXCURNCJRQ-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR expressed in HEK292 cells after 3 hrs
Measurement: Ki = 1.95 nM (pChEMBL 8.710000038146973)
Descriptors: MW 290.41, ALogP 4.15, HBA 2, HBD 0, PSA 16.13, QED 0.84
Compound (SMILES): CC1CCN(c2nc(-c3ccccc3)nc3ccccc23)CC1
InChIKey: JQXJPNSRTIEFOL-UHFFFAOYSA-N
Target: Low molecular weight phosphotyrosine protein phosphatase (SINGLE PROTEIN), Homo sapiens
UniProt: P24666
Assay: PubChem BioAssay. SAR confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay, set 2.   (Class of assay: confirmatory) 
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 303.41, ALogP 4.53, HBA 3, HBD 0, PSA 29.02, QED 0.7
Compound (SMILES): Cc1cccc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c12
InChIKey: RSUQRWJJGYXXCP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 3A (SINGLE PROTEIN), Homo sapiens
UniProt: P46098
Assay: Displacement of [3H]BRL-43694 from human 5HT3 receptor expressed in HEK293 cells by liquid scintillation counting
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 442.57, ALogP 3.11, HBA 7, HBD 1, PSA 80.28, QED 0.37
Compound (SMILES): Cc1ccc2nc(CCCCN3CCN(c4ccc5ccccc5n4)CC3)n(N)c(=O)c2c1
InChIKey: GSEARIWHWZTSPV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 442.57, ALogP 3.11, HBA 7, HBD 1, PSA 80.28, QED 0.37
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4ccccc4F)c3c2)CC1
InChIKey: PGWCUSVMUGTCQQ-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 by cyclase assay
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 374.44, ALogP 2.29, HBA 5, HBD 1, PSA 69.3, QED 0.76
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc(F)c4)c3c2)CC1
InChIKey: VBHJSCJOUYCRKP-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 by cyclase assay
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 374.44, ALogP 2.29, HBA 5, HBD 1, PSA 69.3, QED 0.76
Compound (SMILES): CN1CCN(c2ccc3c(c2)c(S(=O)(=O)c2cccc4ccccc24)nn3Cc2ccccc2)CC1
InChIKey: PHIUWTVCJVASIJ-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 by cyclase assay
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 496.64, ALogP 4.82, HBA 6, HBD 0, PSA 58.44, QED 0.35
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1nn(Cc2ccccc2)c2ccc(N3CCNCC3)cc12
InChIKey: CPKUIKQUAANRIQ-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 by cyclase assay
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 482.61, ALogP 4.48, HBA 6, HBD 1, PSA 67.23, QED 0.4
Compound (SMILES): CC1=C(C(=O)Nc2ccc(F)c(Cl)c2)C(c2cccs2)c2c[nH]nc2N1
InChIKey: LGIFFZPQKGRRKH-UHFFFAOYSA-N
Target: Aurora kinase A (SINGLE PROTEIN), Homo sapiens
UniProt: O14965
Assay: Inhibition of human purified recombinant aurora-A kinase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 388.86, ALogP 4.73, HBA 4, HBD 3, PSA 69.81, QED 0.61
Compound (SMILES): Cc1nc2c(=O)n(Cc3ccccc3)nc(-c3cccnc3)c2c2cc(-c3ccccc3)nn12
InChIKey: BADUHXLPFUCAGC-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM241385 from human adenosine A2a receptor expressed in HeLa cells after 30 mins
Measurement: Ki = 2115 nM (pChEMBL 5.670000076293945)
Descriptors: MW 444.5, ALogP 4.52, HBA 7, HBD 0, PSA 77.97, QED 0.4
Compound (SMILES): O=C(O)C1(F)CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: UOSUQZZICNGJPM-QNVARPAVSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 393.5, ALogP 4.51, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COC(=O)C1=CCCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: FAXDKDSDNWXAIS-NASUQTAISA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 387.52, ALogP 4.43, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): O=C(O)C1=CCCN(C2CC[C@@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SKOALCKWENTDHG-NRWPOFLRSA-N
Target: 5-hydroxytryptamine receptor 2B (SINGLE PROTEIN), Homo sapiens
UniProt: P41595
Assay: Antagonist activity at human 5HT2B receptor expressed in human SH-SY5Y cells by FLIPR assay
Measurement: Ki > 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 373.5, ALogP 4.34, HBA 2, HBD 1, PSA 40.54, QED 0.85
Compound (SMILES): FC(F)(F)c1nc2ccccc2n2c(-c3ccc(Cl)cc3)nnc12
InChIKey: PEOTYDSXVIEYAM-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 348.72, ALogP 4.62, HBA 4, HBD 0, PSA 43.08, QED 0.5
Compound (SMILES): Cc1cc(C)cc(NC(=O)c2cncc(-c3ccc(C#N)cc3)n2)c1
InChIKey: UFTSEYQJZURHKC-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 84 nM (pChEMBL 7.079999923706055)
Descriptors: MW 328.38, ALogP 3.88, HBA 4, HBD 1, PSA 78.67, QED 0.79
Compound (SMILES): CC(C)Oc1cccc(NC(=O)c2cncc(-c3ccc(C#N)cc3)n2)c1
InChIKey: RYIJDTIIDWSMQI-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 358.4, ALogP 4.05, HBA 5, HBD 1, PSA 87.9, QED 0.74
Compound (SMILES): CC(C)c1ccc(O)c(=O)cc1
InChIKey: WKEWHSLZDDZONF-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Competitive inhibition of mushroom tyrosinase after 15 mins by Lineweaver-Burke plot analysis
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 164.2, ALogP 1.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): C=CCCCCCCCCC(=O)O
InChIKey: FRPZMMHWLSIFAZ-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 184.28, ALogP 3.38, HBA 1, HBD 1, PSA 37.3, QED 0.44
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3c(O)ccc4ccccc34)c2)c1-c1ccccc1
InChIKey: ZVBBHIJHPAUAJY-XAHDOWKMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 668.72, ALogP 5.74, HBA 13, HBD 3, PSA 204.11, QED 0.1
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(/N=N/c3ccc(O)cc3)c2)c1-c1ccccc1
InChIKey: XQIPHDFBSIMLKC-NVQSTNCTSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 618.66, ALogP 4.59, HBA 13, HBD 3, PSA 204.11, QED 0.12
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(C)=O)C(C)=O)c2)c1-c1ccccc1
InChIKey: KYWMOFHTUPLELW-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 624.66, ALogP 2.41, HBA 14, HBD 3, PSA 217.69, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(\C(C)=O)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: XPTKRUAPMUPOHI-JWHWKPFMSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 686.73, ALogP 3.71, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(NN=C(C(=O)c3ccccc3)C(=O)c3ccccc3)c2)c1-c1ccccc1
InChIKey: BHZPYWAXMFSBDY-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 748.8, ALogP 5, HBA 14, HBD 3, PSA 217.69, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)c1ccccc1
InChIKey: ALGAPFGAIHDCTQ-YRRMYEEHSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 716.76, ALogP 3.68, HBA 15, HBD 3, PSA 226.92, QED 0.04
Compound (SMILES): CCOC(=O)/C(=N/Nc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(C)=O
InChIKey: PMZLKZPZQZYRDP-AJBULDERSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 654.69, ALogP 2.39, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)C(=NNc1cccc(-n2nc(C(=O)Nc3nnc(S(N)(=O)=O)s3)c(C(=O)OCC)c2-c2ccccc2)c1)C(=O)OCC
InChIKey: IUCTWWGACJISNV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 684.71, ALogP 2.36, HBA 16, HBD 3, PSA 236.15, QED 0.05
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(N/N=C(/C(C)=O)C(=O)OC(C)(C)C)c2)c1-c1ccccc1
InChIKey: FXEZJYUGERELLE-HWIUFGAZSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 682.74, ALogP 3.17, HBA 15, HBD 3, PSA 226.92, QED 0.07
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc3c2cc(C)n3CC(C)=O)c1-c1ccccc1
InChIKey: SXHIGFDZDJWQOJ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 607.67, ALogP 3.32, HBA 12, HBD 2, PSA 181.16, QED 0.19
Compound (SMILES): CCOC(=O)Cn1nc(-c2ccc(C)cc2)ccc1=O
InChIKey: CKVHJJWMNSGPNV-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 272.3, ALogP 1.78, HBA 5, HBD 0, PSA 61.19, QED 0.8
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2C1=O
InChIKey: CRDNMYFJWFXOCH-YPKPFQOOSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Homo sapiens
UniProt: P17538
Assay: Inhibitory activity against Chymotrypsinogen from Thermus flavus
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 262.27, ALogP 2.66, HBA 3, HBD 2, PSA 58.2, QED 0.72
Compound (SMILES): C=CCc1ccccc1O[C@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-LLVKDONJSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cells
Measurement: Ki = 177.83 nM (pChEMBL 6.75)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): C=CCc1ccccc1O[C@@H](C)C1=NCCN1
InChIKey: MNMDMCKHXVHLAW-NSHDSACASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Agonist activity at human alpha2B adrenoceptor expressed in CHO cells assessed as induction of extracellular acidification by microphysiometry
Measurement: EC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 2.18, HBA 3, HBD 1, PSA 33.62, QED 0.79
Compound (SMILES): CN1C[C@@H]2C[C@H]1CN2c1cc(F)c(-c2ccnc3c(-c4cccc5[nH]ncc45)c(-c4ccncc4)nn23)c(F)c1
InChIKey: JCJSAFZMXVQVBR-PMACEKPBSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of ABL1
Measurement: IC50 = 286 nM (pChEMBL 6.539999961853027)
Descriptors: MW 534.57, ALogP 5.17, HBA 7, HBD 1, PSA 78.24, QED 0.34
Compound (SMILES): CN1C2CCCC1CC(N1C(=O)Cc3ccccc31)C2
InChIKey: GIDZCNCCCWFCIN-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Displacement of [3H]epibatidine from alpha7 nAChR in rat brain membranes after 2 hrs
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 270.38, ALogP 2.59, HBA 2, HBD 0, PSA 23.55, QED 0.78
Compound (SMILES): CC(Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells
Measurement: Ki = 309.03 nM (pChEMBL 6.510000228881836)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-SNVBAGLBSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Displacement of [3H]RX821002 from human Alpha-2C adrenoceptor expressed in CHO cells
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): C[C@H](Oc1ccccc1C1CC1)C1=NCCN1
InChIKey: QYCJTZDZQXSXSC-JTQLQIEISA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells
Measurement: Ki = 263.03 nM (pChEMBL 6.579999923706055)
Descriptors: MW 230.31, ALogP 2.33, HBA 3, HBD 1, PSA 33.62, QED 0.86
Compound (SMILES): NC(=S)N/N=C/C=C/c1ccccc1
InChIKey: SHUQFXIRXYXNOZ-HCFISPQYSA-N
Target: Urease (SINGLE PROTEIN), Canavalia ensiformis
UniProt: P07374
Assay: Inhibition of jack bean urease assessed as ammonia production after 30 mins by indophenol method
Measurement: IC50 = 457 nM (pChEMBL 6.340000152587891)
Descriptors: MW 205.29, ALogP 1.52, HBA 2, HBD 2, PSA 50.41, QED 0.45
Compound (SMILES): CN1C2C=C(c3cccnc3)CC1CCC2
InChIKey: APTUPAXCDMGCCK-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P04757
Assay: Partial agonist activity at rat alpha3beta4 nAChR expressed in HEK292 cells assessed as increase of calcium influx by FLIPR assay
Measurement: EC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 214.31, ALogP 2.72, HBA 2, HBD 0, PSA 16.13, QED 0.71
Compound (SMILES): Sc1nnc(-c2cccnc2)o1
InChIKey: QBLWWQDTKCIRSW-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 179.2, ALogP 1.42, HBA 5, HBD 1, PSA 51.81, QED 0.67
Compound (SMILES): C[C@@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-LLVKDONJSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells
Measurement: Ki = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): C[C@H](Oc1ccccc1-c1ccsc1)C1=NCCN1
InChIKey: IAIZHDGEGFGNMO-NSHDSACASA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]RX821002 from human alpha2B adrenoceptor expressed in CHO cells
Measurement: Ki = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 272.37, ALogP 3.18, HBA 4, HBD 1, PSA 33.62, QED 0.93
Compound (SMILES): O=C1c2ccc(Cl)cc2-n2c1nc1ccccc1c2=O
InChIKey: KHONZILMMZKIQL-UHFFFAOYSA-N
Target: Indoleamine 2,3-dioxygenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P14902
Assay: Uncompetitive inhibition of human recombinant IDO1 using L-tryptophan as substrate
Measurement: IC50 = 74370 nM (pChEMBL 4.130000114440918)
Descriptors: MW 282.69, ALogP 2.58, HBA 4, HBD 0, PSA 51.96, QED 0.5
Compound (SMILES): O=C(COP(=O)(O)O)N(O)CCCO
InChIKey: IBLNNYVSIPKXRB-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WQA3
Assay: Inhibition of Mycobacterium tuberculosis zinc dependent class 2 Fba
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 229.12, ALogP -1.3, HBA 5, HBD 4, PSA 127.53, QED 0.25
Compound (SMILES): CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
InChIKey: VKHAHZOOUSRJNA-GCNJZUOMSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone 6-beta hydroxylation
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 429.6, ALogP 5.41, HBA 3, HBD 1, PSA 40.54, QED 0.64
Compound (SMILES): O=C1Nc2ccccc2/C1=C1/Nc2ccccc2/C1=N\OCC(O)CO
InChIKey: ZWXBEUSAAVHLFW-DLOIKSOESA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of Src
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 351.36, ALogP 1.55, HBA 6, HBD 4, PSA 103.18, QED 0.49
Compound (SMILES): CO[C@@]1(NC(=O)CSC[C@@H](N)C(=O)O)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21
InChIKey: JSDXOWVAHXDYCU-VXSYNFHWSA-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 519.59, ALogP -1.84, HBA 13, HBD 4, PSA 202.86, QED 0.14
Compound (SMILES): CCOC(=O)c1c(C(=O)Nc2nnc(S(N)(=O)=O)s2)nn(-c2cccc(I)c2)c1-c1ccccc1
InChIKey: CTOWPVTYZJLDOC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human carbonic anhydrase 1 hydratase activity by spectrophotometry
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 624.44, ALogP 3.07, HBA 10, HBD 2, PSA 159.16, QED 0.18
Compound (SMILES): O=C1Nc2ccc3ncsc3c2/C1=C/Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChIKey: GCYXEGSPUDSZJY-PTNGSMBKSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: PUBCHEM_BIOASSAY: Inhibition of Human GSK-3 alpha Activity Measured in Biochemical System Using Microfluidics - 2063-06_Inhibitor_Dose_DryPowder_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2709]
Measurement: AC50 = 144 nM (pChEMBL 6.840000152587891)
Descriptors: MW 449.52, ALogP 3.9, HBA 7, HBD 3, PSA 113.08, QED 0.4
Compound (SMILES): Clc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: OVDUYMDKXHUHFR-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 474.95, ALogP 4.53, HBA 8, HBD 0, PSA 90.06, QED 0.43
Compound (SMILES): Fc1ccc(F)c2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: UWTDRYIQCPGWSN-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 476.49, ALogP 4.15, HBA 8, HBD 0, PSA 90.06, QED 0.43
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)c(C(=O)O)cn(C4CC4)c3c2OC)C1
InChIKey: FGBGEKHVEJJJLT-LLVKDONJSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA G81C mutant
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 374.41, ALogP 3.42, HBA 5, HBD 1, PSA 71.77, QED 0.87
Compound (SMILES): Cc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: QNOWPIAIUWJQEZ-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 454.53, ALogP 4.19, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): Fc1cccc2c1CCC1(CCN(c3ccc(-c4nnc(Cc5cccnc5)o4)nn3)CC1)O2
InChIKey: ANTRYADYILUHOS-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 458.5, ALogP 4.02, HBA 8, HBD 0, PSA 90.06, QED 0.45
Compound (SMILES): CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccn4ncccc43)CS[C@H]12)c1nsc(N)n1
InChIKey: QDUIJCOKQCCXQY-WHJQOFBOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 515.54, ALogP -2.49, HBA 13, HBD 2, PSA 184.11, QED 0.15
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2OC)C1
InChIKey: IGNHXBIHPUPVIZ-SNVBAGLBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA G81C mutant
Measurement: IC50 = 4300 nM (pChEMBL 5.369999885559082)
Descriptors: MW 362.41, ALogP 1.6, HBA 7, HBD 1, PSA 82.49, QED 0.84
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cc3c(=O)n(N)c(=O)n(C4CC4)c3c2C)C1
InChIKey: WYDSOLLGSBEWGV-LLVKDONJSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA G81C mutant
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 346.41, ALogP 1.9, HBA 6, HBD 1, PSA 73.26, QED 0.86
Compound (SMILES): CN[C@H](CNC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1)C[C@H]1CCCOC1
InChIKey: NXWASIVXQMMPLM-ZXMXYHOLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin using H-Asp-Arg-Val-Tyr-Ile-His-Pro-Phe-His-Leu-Val-Ile-His-Asn-OH as substrate assessed as formation of angiotensin1 product after 2 hrs by competive radioimmunoassay
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 525.09, ALogP 3.58, HBA 6, HBD 3, PSA 101.16, QED 0.38
Compound (SMILES): Cc1c(OCc2cccnc2)ccc2c(=O)nc(N3CCOCC3)oc12
InChIKey: ROBUSLZBFPYNBA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit beta isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42338
Assay: Inhibition of PI3Kbeta by HTRF assay in presence of ATP
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 353.38, ALogP 2.31, HBA 7, HBD 0, PSA 77.69, QED 0.71
Compound (SMILES): c1cncc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)c1
InChIKey: QKYBNRACKLQSIG-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 440.51, ALogP 3.88, HBA 8, HBD 0, PSA 90.06, QED 0.47
Compound (SMILES): c1ccc(Cc2nnc(-c3ccc(N4CCC5(CCc6ccccc6O5)CC4)nn3)o2)nc1
InChIKey: HOLNDMDFKLWNIW-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 440.51, ALogP 3.88, HBA 8, HBD 0, PSA 90.06, QED 0.47
Compound (SMILES): CC[C@@H]1CCN(c2c(F)cn3c(=O)n(N)c(=O)c(C4CC4)c3c2OC)C1
InChIKey: HMLLJNBOXSQGNB-SNVBAGLBSA-N
Target: DNA gyrase subunit A (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AES4
Assay: Inhibition of DNA supercoiling activity of Escherichia coli DNA gyrase gyrA G81C mutant
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 362.41, ALogP 1.44, HBA 7, HBD 1, PSA 81.97, QED 0.83
Compound (SMILES): c1ccc2c(c1)CCC1(CCN(c3ccc(-c4nnc(Cc5ccncc5)o4)nn3)CC1)O2
InChIKey: ZSJICZMNRMEJDA-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 440.51, ALogP 3.88, HBA 8, HBD 0, PSA 90.06, QED 0.47
Compound (SMILES): O=C(NCc1cccnc1)c1ccc(N2CCC3(CCc4ccccc4O3)CC2)nn1
InChIKey: SBXHEGPAXOPTOH-UHFFFAOYSA-N
Target: Stearoyl-CoA desaturase (SINGLE PROTEIN), Homo sapiens
UniProt: O00767
Assay: Inhibition of human SCD1 expressed in HEK293A cells assessed as reduction in conversion of [14C]stearic acid to [14C]oleic acid after 30 mins
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 415.5, ALogP 3.17, HBA 6, HBD 1, PSA 80.24, QED 0.71
Compound (SMILES): COc1cc(-c2cnc(N)c(N3CC[C@@H](C(=O)O)[C@@H](C)[C@H]3C)n2)cc(OC)c1OC
InChIKey: YPKLAWUGDWZBMV-OUCADQQQSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 416.48, ALogP 2.69, HBA 8, HBD 2, PSA 120.03, QED 0.73
Compound (SMILES): O=C(O)CC1CCN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: BEAHZBHBRZMAIL-OSHJFMDRSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 375.51, ALogP 4.42, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)[C@H]1[C@@H]2CN(C3CCC4(Cc5ccccc5Cc5ccccc54)C3)C[C@@H]21
InChIKey: ASARBMLXIRIMCK-SABQLHICSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 373.5, ALogP 3.89, HBA 2, HBD 1, PSA 40.54, QED 0.87
Compound (SMILES): O=C(c1ccco1)N1N=C(c2ccc3nccnc3c2)CC1c1ccccc1
InChIKey: MSBVKZAFTAJHRB-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 368.4, ALogP 4.21, HBA 5, HBD 0, PSA 71.59, QED 0.54
Compound (SMILES): O=C(NCc1cccnc1Cl)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: RJLVNBBRFOUABG-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Mus musculus
UniProt: Q6QIY3
Assay: Inhibition of mouse NaV1.8 expressed in HEK293 cells by isotopic efflux assay
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 408.77, ALogP 4.02, HBA 5, HBD 1, PSA 77, QED 0.65
Compound (SMILES): O=C(NCc1cccnc1N1CCOCC1)c1cncc(-c2ccc(OC(F)(F)F)cc2)n1
InChIKey: RNUQEWXMJUEUKA-UHFFFAOYSA-N
Target: Sodium channel protein type 10 subunit alpha (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q62968
Assay: Inhibition of tetrodotoxin-resistant NaV1.8 in rat dorsal root ganglion neurons at holding potential -100 mV by whole-cell patch clamp electrophysiology assay
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 459.43, ALogP 3.2, HBA 7, HBD 1, PSA 89.47, QED 0.61
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCCC1)CC2
InChIKey: QJOMTUGNMKUBCP-LGMDPLHJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 408.48, ALogP 3.05, HBA 3, HBD 2, PSA 68.44, QED 0.76
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CC2
InChIKey: FPYCSQMCBIGNHK-LGMDPLHJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 424.48, ALogP 2.29, HBA 4, HBD 2, PSA 77.67, QED 0.74
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3Cl)[nH]c2cc(=O)n1Cc1ccccn1
InChIKey: DNKYHHFCPXKFIY-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase by in vitro enzymatic assay in presence of xanthine
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 366.81, ALogP 2.89, HBA 5, HBD 1, PSA 72.68, QED 0.61
Compound (SMILES): O=C(O)[C@]12C[C@H]1CN(C1CC[C@]3(Cc4ccccc4Cc4ccccc43)C1)C2
InChIKey: GPWMNUXSJDSCAV-NZICPMOKSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 373.5, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): O=C(O)C1CN(C2CC[C@]3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: CXDSZAINFKAKPN-AKRCKQFNSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19 transfected in bactosome expression system by spectrofluorimetry
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 347.46, ALogP 3.64, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CC2
InChIKey: WUWVRXPSSGTMJL-CJMVGXJBSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 454.5, ALogP 1.65, HBA 5, HBD 3, PSA 97.9, QED 0.6
Compound (SMILES): CCN(CC)CCN1CCCc2[nH]c(/C=C3\C(=O)Nc4ccc(F)cc43)c(C)c2C1=O
InChIKey: DIWNHTDZEZGKJK-JXAWBTAJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 424.52, ALogP 3.69, HBA 3, HBD 2, PSA 68.44, QED 0.7
Compound (SMILES): Cc1cc(N2CCN(CCCCc3nc4c(c(=O)n3N)CCCC4)CC2)nc2ccccc12
InChIKey: QZHACJCMCCGZRU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in CHO cells by liquid scintillation counting
Measurement: IC50 < 10 nM (pChEMBL 8)
Descriptors: MW 446.6, ALogP 2.84, HBA 7, HBD 1, PSA 80.28, QED 0.46
Compound (SMILES): CCc1ccsc1-c1cnc(N)c(N2CCC(C(=O)O)CC2)n1
InChIKey: SXVAXEOOBRDRSC-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase Chk1 (SINGLE PROTEIN), Homo sapiens
UniProt: O14757
Assay: Inhibition of CHK1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.43, ALogP 2.65, HBA 6, HBD 2, PSA 92.34, QED 0.89
Compound (SMILES): O=C(O)CC1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: SECVFAJWTWEYDD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 361.49, ALogP 4.03, HBA 2, HBD 1, PSA 40.54, QED 0.9
Compound (SMILES): O=C(O)C=C1CN(C2CCC3(Cc4ccccc4Cc4ccccc43)C2)C1
InChIKey: GIZCWMURBFLMON-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Antagonist activity at human 5HT2A receptor expressed in HEK cells assessed as inhibition of intracellular calcium accumulation by aequorin assay
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 359.47, ALogP 3.95, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: QOCBWLXZAWZBSS-QCUYGVNKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity to human adenosine A1 receptor
Measurement: Ki = 3920 nM (pChEMBL 5.409999847412109)
Descriptors: MW 394.39, ALogP -0.83, HBA 9, HBD 4, PSA 148.41, QED 0.41
Compound (SMILES): CCOc1cc(NCc2ccccc2)c2ncn(C(C)C)c2c1
InChIKey: KEHHITQKYDEZMU-UHFFFAOYSA-N
Target: Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (SINGLE PROTEIN), Plasmodium berghei
UniProt: Q9BHT9
Assay: PUBCHEM_BIOASSAY: Dose Response orthogonal kinetic assay utilizing the direct detection of NADPH for uHTS small molecule inhibitors of Plasmodium falciparum Glucose-6-phosphate dehydrogenase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504690, AID504696]
Measurement: IC50 > 80000 nM (pChEMBL 4.0970001220703125)
Descriptors: MW 309.41, ALogP 4.63, HBA 4, HBD 1, PSA 39.08, QED 0.72
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(CCN1CCOCC1)CCC2
InChIKey: GRDPLDYSIKQSRC-JXAWBTAJSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 438.5, ALogP 2.68, HBA 4, HBD 2, PSA 77.67, QED 0.72
Compound (SMILES): Cc1c(/C=C2\C(=O)Nc3ccc(F)cc32)[nH]c2c1C(=O)N(C[C@H](O)CN1CCOCC1)CCC2
InChIKey: MCTXSDCWFQAGFS-UEXNTNOUSA-N
Target: Mast/stem cell growth factor receptor Kit (SINGLE PROTEIN), Homo sapiens
UniProt: P10721
Assay: Inhibition of c-Kit after 30 mins by ELISA
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 468.53, ALogP 2.04, HBA 5, HBD 3, PSA 97.9, QED 0.58
Compound (SMILES): CN1CCN(c2ccc3[nH]nc(S(=O)(=O)c4cccc5ccccc45)c3c2)CC1
InChIKey: OQGLQARWXJXSKS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 406.51, ALogP 3.3, HBA 5, HBD 1, PSA 69.3, QED 0.57
Compound (SMILES): O=S(=O)(c1cccc2ccccc12)c1n[nH]c2ccc(N3CCNCC3)cc12
InChIKey: FYOVZCDHYOEKDE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Displacement of [3H]LSD from human cloned 5HT1A receptor expressed in human HeLa cells
Measurement: Ki = 573 nM (pChEMBL 6.239999771118164)
Descriptors: MW 392.48, ALogP 2.96, HBA 5, HBD 2, PSA 78.09, QED 0.56
Compound (SMILES): Cc1c2c(=O)n(-c3ccccc3)[nH]c2cc(=O)n1Cc1cccnc1
InChIKey: ISLQXEIRVZXLJA-UHFFFAOYSA-N
Target: Xanthine dehydrogenase/oxidase (SINGLE PROTEIN), Homo sapiens
UniProt: P47989
Assay: Inhibition of xanthine oxidase by in vitro enzymatic assay in presence of xanthine
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 332.36, ALogP 2.23, HBA 5, HBD 1, PSA 72.68, QED 0.63