lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCN1CCN(c2cccc3ccccc23)CC1
InChIKey: PKKYLYUHKIVDGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabeled [3H]-8-OH-DPAT ligand displacement
Measurement: Ki = 7.079 nM (pChEMBL 8.149999618530273)
Descriptors: MW 268.4, ALogP 3.76, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): c1cc(N2CCN(CC3CCCCC3)CC2)c2occc2c1
InChIKey: HOSXGPGQJCWSGV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 298.43, ALogP 4.14, HBA 3, HBD 0, PSA 19.62, QED 0.85
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(O)cc2)CC1
InChIKey: YSJVPVOMUFQUSU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor of rat hippocampus using [3H]-8-hydroxy-2-(di-n-propylamine) tetralin (8-OH-DPAT) as a radioligand
Measurement: Ki = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 383.49, ALogP 2.73, HBA 5, HBD 2, PSA 65.04, QED 0.69
Compound (SMILES): CCCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: UAZUOYAUJDOLHA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of radioligand [3H]2-(di-N-propylamino)-8-hydroxytetralin from 5-hydroxytryptamine 1A receptor in rat frontal cortex homogenate (experiment 1)
Measurement: Ki = 7.8 nM (pChEMBL 8.109999656677246)
Descriptors: MW 266.82, ALogP 3.65, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCCN1CCOCC1
InChIKey: JNAHSSCHKKAPHI-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)C4COc5ccccc5O4)CC3)nc(N)c2cc1OC
InChIKey: RUZYUOTYCVRMRZ-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 = 2353 nM (pChEMBL 5.630000114440918)
Descriptors: MW 451.48, ALogP 1.72, HBA 9, HBD 1, PSA 112.27, QED 0.63
Compound (SMILES): CC1(C)OC(S)=Nc2ccc(-c3csc(C#N)c3)cc21
InChIKey: UCEMKOZZXFXATD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Inhibition of [3H]P4 to progesterone receptor (PR) of human T47D breast carcinoma cells
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 300.41, ALogP 4.47, HBA 4, HBD 1, PSA 45.38, QED 0.79
Compound (SMILES): C[C@]12CCC(=O)C(Cl)=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: WBCLDSQCYODIIE-FYXKBQMPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Binding affinity for human 5-alpha reductase 2 isozyme
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 562.98, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): O=C(Cc1ccc(OCCN2CCOCC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: KZFFKTOTKBALES-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 577.6, ALogP 4.03, HBA 7, HBD 0, PSA 80.78, QED 0.45
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3ccc4cc(C(=O)O)ccc4c3)ccc21
InChIKey: UHFICAKXFHFOCN-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Binding affinity to retinoic acid receptor beta using [3H]CD 367 as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 358.48, ALogP 6.55, HBA 1, HBD 1, PSA 37.3, QED 0.56
Compound (SMILES): COc1ccc(CCNCC2CCc3ccccc3C2)cc1
InChIKey: NJWKVUCAVMYELV-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 295.43, ALogP 3.63, HBA 2, HBD 1, PSA 21.26, QED 0.82
Compound (SMILES): Cc1nc2ccccc2c(-c2ccccc2)c1C(=O)NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: OMTBQCJYPXKIRM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of labeled SP total binding against human Tachykinin receptor 1 expressed in astrocytoma UC11MG cells by the second binding component
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 488.43, ALogP 7.18, HBA 2, HBD 1, PSA 41.99, QED 0.31
Compound (SMILES): CCC(CO)NCCNC(CC)CO
InChIKey: AEUTYOVWOVBAKS-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 204.31, ALogP -0.29, HBA 4, HBD 4, PSA 64.52, QED 0.39
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(cccc3OC(C)C)C2)NC1=O
InChIKey: MHGCZCWXBCVLRE-IHLVYIGJSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 1330 nM (pChEMBL 5.880000114440918)
Descriptors: MW 1047.27
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1C(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: WDERJSQJYIJOPD-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30559
Assay: Displacement of 3[H]oxytocin from human oxytocin receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 507.59, ALogP 3.85, HBA 6, HBD 0, PSA 88.62, QED 0.61
Compound (SMILES): C=CCN1CC[C@H]2c3cccc(O)c3CC[C@H]21
InChIKey: MHHLELSXRBTNRD-GXTWGEPZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against [3H]raclopride-labeled dopamine receptor D2 in rat striatum.
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 229.32, ALogP 2.68, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(Cc1ccc(N2CCOCC2)cc1OCC(F)(F)F)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: ILWNLFNLQHLIQK-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 533.55, ALogP 4.15, HBA 6, HBD 0, PSA 71.55, QED 0.56
Compound (SMILES): Cc1cc2c(cc1-c1cccc(-c3ccc(C(=O)O)cc3)n1)C(C)(C)CCC2(C)C
InChIKey: ACSZYKRTELLCHB-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta
Measurement: AC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 399.53, ALogP 6.77, HBA 2, HBD 1, PSA 50.19, QED 0.53
Compound (SMILES): CCCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: UYOQAIUOBLCZNG-VPQTXNHLSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome aromatase Cytochrome P450 19A1
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 342.52, ALogP 5.5, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(Br)cccc3C2)NC1=O
InChIKey: JQBRDWNKUJOZOW-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonist activity at human melanocortin receptor (hMC4R).
Measurement: EC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 1068.09
Compound (SMILES): CN1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: NKSLZFJLSABSEY-NSCUHMNNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 548.56, ALogP 4.08, HBA 6, HBD 4, PSA 140.18, QED 0.26
Compound (SMILES): N=C(N)c1ccc(O)c(/C=C/CN(C(=O)CCC(=O)O)c2ccc(OC3CCN(CC(=O)O)CC3)c(C(F)(F)F)c2)c1
InChIKey: DROPCIKBXHBPQC-OWOJBTEDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 592.57, ALogP 3.53, HBA 7, HBD 5, PSA 177.48, QED 0.18
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(N(C/C=C/c3cc(C(=N)N)ccc3O)C(=O)CCC(=O)O)cc2C(F)(F)F)CC1
InChIKey: CKMZSMXCKBCJMY-NSCUHMNNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki > 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 576.57, ALogP 4, HBA 6, HBD 4, PSA 157.25, QED 0.25
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OC1CCN(C)CC1
InChIKey: CGRPEMVYTZGPEU-UHFFFAOYSA-N
Target: Fibroblast growth factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11362
Assay: Inhibition fibroblast growth factor receptor TK kinase activity at a concentration of 2 uM
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 416.88, ALogP 4.65, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): CC(=N)N1CCC(Oc2ccc3c(nc(C(C)C)n3Cc3ccc4ccc(C(=N)N)cc4c3)c2[N+](=O)[O-])CC1
InChIKey: WEDXGJRTVPRDEG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 527.63, ALogP 5.39, HBA 7, HBD 3, PSA 147.15, QED 0.13
Compound (SMILES): CCc1nc2c(N(C)C)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: YKLCRAZHXKMIBV-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 511.67, ALogP 4.99, HBA 6, HBD 3, PSA 107.25, QED 0.24
Compound (SMILES): NC(=O)C1=CN(Cc2ccccc2)C=CC1
InChIKey: CMNUYDSETOTBDE-UHFFFAOYSA-N
Target: Genome polyprotein (SINGLE PROTEIN), dengue virus type 2
UniProt: P12823
Assay: Inhibition of Dengue virus type 2 NS5 RNA methyltransferase SAM site with 0.1 % TX100
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 214.27, ALogP 1.78, HBA 2, HBD 1, PSA 46.33, QED 0.83
Compound (SMILES): O=C(NC1CCN(CCc2c[nH]c3ccccc23)CC1)c1ccccc1
InChIKey: JXZZEXZZKAWDSP-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 347.46, ALogP 3.6, HBA 2, HBD 2, PSA 48.13, QED 0.74
Compound (SMILES): COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1
InChIKey: ICMGLRUYEQNHPF-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 387.48, ALogP 0.72, HBA 8, HBD 1, PSA 71.74, QED 0.71
Compound (SMILES): O=C(O)c1cc2cc(OCc3ccccc3)ccc2[nH]1
InChIKey: MVCLSAMNMAWXFQ-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition constant against recombinant human Steroid 5-alpha-reductase type 2 expressed in CHO cells
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 267.28, ALogP 3.45, HBA 2, HBD 2, PSA 62.32, QED 0.76
Compound (SMILES): COCCOc1cc2ncnc(Nc3ccc(Cl)cc3F)c2cc1OC
InChIKey: SWIHGAFGYUTAOY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of human endothelial cell growth stimulate by endothelial growth factor
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 377.8, ALogP 4.2, HBA 6, HBD 1, PSA 65.5, QED 0.62
Compound (SMILES): COc1cc2c(Nc3ccc(C)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: WPCUQWCGLJALCN-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 410.49, ALogP 4.55, HBA 6, HBD 1, PSA 59.51, QED 0.64
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCN(C)CC1
InChIKey: KIWKXIDEBINNAK-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 493.35, ALogP 5.14, HBA 6, HBD 1, PSA 59.51, QED 0.51
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JHOVCAXRUUWNJL-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: In vitro inhibitory activity against human Prostaglandin G/H synthase 2 (66 nM) using [14C]AA (50 uM) was determined
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 400.86, ALogP 2.95, HBA 5, HBD 2, PSA 80.56, QED 0.67
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HBCGELQJRSFUJZ-DEOSSOPVSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 476.96, ALogP 4.69, HBA 5, HBD 2, PSA 80.56, QED 0.41
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(-c3cccc(-c4ccc(C(=O)O)cc4)c3)ccc21
InChIKey: RDZLKLMLMNESPG-UHFFFAOYSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation in CV-1 cells expressing Retinoic acid receptor beta
Measurement: AC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 384.52, ALogP 7.07, HBA 1, HBD 1, PSA 37.3, QED 0.52
Compound (SMILES): CCC(C)[C@@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: UTFHAGDGYYWINF-ZZAPORBBSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 456.97, ALogP 4.37, HBA 5, HBD 2, PSA 80.56, QED 0.53
Compound (SMILES): CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: SZTNZABXFFPBMM-PKUSAGTQSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 64.57 nM (pChEMBL 7.190000057220459)
Descriptors: MW 622.77, ALogP 6.82, HBA 7, HBD 2, PSA 117.3, QED 0.1
Compound (SMILES): CC(C)[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: HCJQBDUSGVRKSO-SKEKJXQUSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome aromatase Cytochrome P450 19A1
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 328.5, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCC[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GPQZGTVZFASECT-XVYLWALFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome aromatase Cytochrome P450 19A1
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 328.5, ALogP 5.11, HBA 2, HBD 0, PSA 34.14, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: FWSZQMLRAZLIOL-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 497.6, ALogP 4.33, HBA 6, HBD 1, PSA 75.02, QED 0.41
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cccc2ccccc12
InChIKey: XOIXQAQAVFEYCG-GNUMUXHOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 442.6, ALogP 5.69, HBA 2, HBD 2, PSA 58.2, QED 0.63
Compound (SMILES): COc1cc2c(Nc3ccc(C#N)cc3F)ncnc2cc1OC/C=C/CN1CCCC1
InChIKey: DIZVEEIWWJAIEW-SNAWJCMRSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 433.49, ALogP 4.42, HBA 7, HBD 1, PSA 83.3, QED 0.53
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)cc2)CC1
InChIKey: XVTZJMFTGQFVOL-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 491.59, ALogP 3.77, HBA 5, HBD 0, PSA 79.39, QED 0.64
Compound (SMILES): CC(=O)N1CCC(Oc2ccc(CC(=O)N3CCC(N4C(=O)OCc5ccccc54)CC3)c(OCC(F)(F)F)c2)CC1
InChIKey: VGSQHYIAUDIJTE-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 0.71 nM (pChEMBL 9.149999618530273)
Descriptors: MW 589.61, ALogP 4.71, HBA 6, HBD 0, PSA 88.62, QED 0.47
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)c1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: HBCGELQJRSFUJZ-XMMPIXPASA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 476.96, ALogP 4.69, HBA 5, HBD 2, PSA 80.56, QED 0.41
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)CCSC)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: PMLQJXADXWPWHU-SFHVURJKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 475.01, ALogP 4.07, HBA 6, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC[C@H](C)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MLMLPWLYLBZYSZ-ZDUSSCGKSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](CO)Cc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VOSGBLKNRMWGCS-QFIPXVFZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 490.99, ALogP 4.56, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: GHJXFJCQGJYQDK-SRTCYYMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate
Measurement: IC50 = 387 nM (pChEMBL 6.409999847412109)
Descriptors: MW 450.46, ALogP 5.77, HBA 2, HBD 1, PSA 46.17, QED 0.55
Compound (SMILES): COc1ccccc1N1CCN(CCCCOc2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: XFALKYFMNKMBHS-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 498.62, ALogP 5.76, HBA 6, HBD 0, PSA 55.15, QED 0.27
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2[N+](=O)[O-])CC1
InChIKey: YNYVXZDENRCRMJ-ZDIRTLHWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 436.52, ALogP 3.84, HBA 6, HBD 4, PSA 141.36, QED 0.21
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C(C)=C/c3cccc(C(=N)N)c3)cc2[N+](=O)[O-])CC1
InChIKey: QSDWNTLRSZADID-YUGVOMFCSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 450.54, ALogP 4.23, HBA 6, HBD 4, PSA 141.36, QED 0.21
Compound (SMILES): CN1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: RUYKLYHEIHLGDA-NSCUHMNNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 1820 nM (pChEMBL 5.739999771118164)
Descriptors: MW 448.49, ALogP 4.29, HBA 5, HBD 4, PSA 94.6, QED 0.37
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)n1ccc2ccccc21
InChIKey: ZKJLGJLBCWOCRC-UWYATFCNSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 416.57, ALogP 5.19, HBA 3, HBD 1, PSA 51.1, QED 0.7
Compound (SMILES): COc1cc2c(Nc3ccc(Cl)cc3F)ncnc2cc1OCCC1CCN(C)CC1
InChIKey: VEOIWTSZBRXBQG-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 444.94, ALogP 5.29, HBA 6, HBD 1, PSA 59.51, QED 0.53
Compound (SMILES): COc1cc2c(Nc3c(F)cc(Br)cc3F)ncnc2cc1OCC1CCNCC1
InChIKey: PBESGEKOQIKSKI-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Inhibition of vascular endothelial growth factor receptor 2 kinase activity at a concentration of 2 uM
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 479.33, ALogP 4.8, HBA 6, HBD 2, PSA 68.3, QED 0.53
Compound (SMILES): c1ccc(-c2ccc(NCCN3CCCCC3)nn2)cc1
InChIKey: ZMHJBQYKHSJECL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibitory concentration towards acetylcholinesterase in electric eel
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 282.39, ALogP 3.04, HBA 4, HBD 1, PSA 41.05, QED 0.91
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NC[C@@H](C)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: MLMLPWLYLBZYSZ-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cc(N)ccc1OC
InChIKey: BZFKMFXKXIVGFZ-BUUKXYNASA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 447.58, ALogP 4.74, HBA 6, HBD 2, PSA 89.39, QED 0.31
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(Cl)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: MSACRDQFQDDJGO-SRTCYYMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate
Measurement: IC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 406.01, ALogP 5.62, HBA 2, HBD 1, PSA 46.17, QED 0.62
Compound (SMILES): CS(=O)(=O)N1CCC(Oc2ccc(NC/C=C/c3cc(C(=N)N)ccc3O)cc2C(F)(F)F)CC1
InChIKey: CRUGEYOXRXIBLR-NSCUHMNNSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 512.55, ALogP 3.62, HBA 6, HBD 4, PSA 128.74, QED 0.32
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2)CC1
InChIKey: LQGGRNZLSKPEHI-GIMFDSGOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 391.52, ALogP 3.94, HBA 4, HBD 4, PSA 98.22, QED 0.42
Compound (SMILES): C=CCc1cc(CCC(=O)OCC)ccc1C#CC1(O)CN2CCC1CC2
InChIKey: FBPJEWKDFUWVKV-UHFFFAOYSA-N
Target: Lanosterol synthase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P48450
Assay: Inhibition of compound was measured on rat microsomal Oxidosqualene-lanosterol cyclase
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 367.49, ALogP 2.72, HBA 4, HBD 1, PSA 49.77, QED 0.48
Compound (SMILES): COc1cc(OC2CCN(C(C)=O)CC2)ccc1CC(=O)N1CCC(N2C(=O)OCc3ccccc32)CC1
InChIKey: SZPAYMFRPIIMTR-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 521.61, ALogP 3.78, HBA 6, HBD 0, PSA 88.62, QED 0.58
Compound (SMILES): CN(C(=O)[C@H]1CCC2C3CCC4NC(=O)C=C[C@]4(C)C3CC[C@@]21C)c1ccccc1
InChIKey: OKVPDEXTEJGPIM-FNMUVGKUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 406.57, ALogP 4.56, HBA 2, HBD 1, PSA 49.41, QED 0.78
Compound (SMILES): COc1cc2/c(=N/c3ccc(Br)cc3F)nc[nH]c2cc1OCC1CCN(C)CC1
InChIKey: UHTHHESEBZOYNR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase SIK3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y2K2
Assay: Binding constant for QSK kinase domain
Measurement: Kd = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 475.36, ALogP 4.43, HBA 5, HBD 1, PSA 62.74, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: LWCZELSGXJVEFW-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 456.97, ALogP 4.51, HBA 5, HBD 2, PSA 80.56, QED 0.44
Compound (SMILES): Cc1cc(NCCN2CCOCC2)nnc1-c1ccccc1
InChIKey: QZDBRTXRMVHGFC-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Displacement of [3H]pirenzepine from cerebral Muscarinic acetylcholine receptor M1
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): Cc1cc(-c2ccccc2)nnc1NCCN1CCOCC1
InChIKey: LDMWSLGGVTVJPG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity towards human DRD1 in an in vitro assay with cellular components (NIBR assay) measured by scintillation counting
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.39, ALogP 2.2, HBA 5, HBD 1, PSA 50.28, QED 0.92
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1C/C=C/c1ccc(N)cc1
InChIKey: GADRBFBQHSQFMY-ZCVNEZMMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 2500 nM (pChEMBL 5.599999904632568)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cc(N)ccc1O
InChIKey: CHFMVKWHQQCVHZ-YNSYCDMWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 433.56, ALogP 4.44, HBA 6, HBD 3, PSA 100.39, QED 0.23
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C(C)=C/c1cccc(N)c1
InChIKey: MAGOMFOPKFSHPL-HLFXFWDMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 431.58, ALogP 5.12, HBA 5, HBD 2, PSA 80.16, QED 0.32
Compound (SMILES): COc1cc2nc(N3CCN(C(=O)COc4c(OC)cccc4C(C)C)CC3)nc(N)c2cc1OC
InChIKey: ZZMFJJDBKSYGRM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on cloned hamster Alpha-1B adrenergic receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 495.58, ALogP 3.09, HBA 9, HBD 1, PSA 112.27, QED 0.5
Compound (SMILES): CC1(C)CCC(C)(C)c2cc(NC(=O)c3ccc(C(=O)O)cc3)ccc21
InChIKey: MUTNCGKQJGXKEM-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 351.45, ALogP 4.99, HBA 2, HBD 2, PSA 66.4, QED 0.82
Compound (SMILES): CCc1nc2c(N)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: MGSRMRUPRLHNCT-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 483.62, ALogP 4.51, HBA 6, HBD 4, PSA 130.03, QED 0.18
Compound (SMILES): Cc1[nH]c2cccc3c2c1C[C@@H]1C3C[C@H](NC(=O)C(C)(C)C)CN1C
InChIKey: ZNMWUMGOSWLWOH-HDUJFRAXSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was tested for antagonistic activity against D2 receptor from rat striatum, used [3H]raclopride as radioligand
Measurement: Ki = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 339.48, ALogP 3.35, HBA 2, HBD 2, PSA 48.13, QED 0.84
Compound (SMILES): COc1ccc(CCC(=O)N2CCC(N3C(=O)OCc4ccccc43)CC2)c(OC)c1
InChIKey: NDSBGAGYPKLWDO-UHFFFAOYSA-N
Target: Oxytocin receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P70536
Assay: Binding affinity for rat uterine oxytocin receptor (rOTr)
Measurement: Ki = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 424.5, ALogP 3.78, HBA 5, HBD 0, PSA 68.31, QED 0.71
Compound (SMILES): C[C@]12C=CC(=O)NC1CCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1ccccc1
InChIKey: VSFAEOLUWMPHBZ-YZPBZYLBSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of human 5-alpha reductase 2 isozyme.
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 392.54, ALogP 4.54, HBA 2, HBD 2, PSA 58.2, QED 0.78
Compound (SMILES): COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCn1ccnn1
InChIKey: YBTGTVGEKMZEQX-UHFFFAOYSA-N
Target: Vascular endothelial growth factor receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35968
Assay: Vascular endothelial growth factor receptor 2 inhibitory activity at 2 uM of ATP in vitro.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 459.28, ALogP 3.95, HBA 8, HBD 1, PSA 86.98, QED 0.45
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@@H](CO)Cc1ccccc1)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VOSGBLKNRMWGCS-JOCHJYFZSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 490.99, ALogP 4.56, HBA 5, HBD 2, PSA 80.56, QED 0.38
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: DIMRPPBPMWBQOI-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 442.94, ALogP 4.12, HBA 5, HBD 2, PSA 80.56, QED 0.49
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)N[C@H](C)CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: VDUMTSIKQQNNNR-CYBMUJFWSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.65
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1cccc(N)c1
InChIKey: HBSLGUNANPXFOE-GDQKNDLDSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): C=C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: ARRQBDZYCGGZAB-HWYUWTSOSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome aromatase Cytochrome P450 19A1
Measurement: Ki = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 312.45, ALogP 4.5, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCC3C(C[C@@H](Cc4ccccc4)C4=CC(=O)CCC43C)C1CCC2=O
InChIKey: GOFPYVGJAASCMJ-WDYHNOPSSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome aromatase Cytochrome P450 19A1
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC(C)[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: HCJQBDUSGVRKSO-NUTPGDKJSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome aromatase Cytochrome P450 19A1
Measurement: Ki = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 328.5, ALogP 4.97, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CC12CCC3C(C[C@H](Cc4ccccc4)C4=CC(=O)CCC43C)C1CCC2=O
InChIKey: GOFPYVGJAASCMJ-XQRZRPSQSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome aromatase Cytochrome P450 19A1
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 376.54, ALogP 5.56, HBA 2, HBD 0, PSA 34.14, QED 0.68
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1cccc(-c2cccc(C(=N)N)c2)c1
InChIKey: ZKBVWSCAGDYYEK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 1120 nM (pChEMBL 5.949999809265137)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): COc1ccccc1N1CCN(CCCNC(=O)c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)CC1
InChIKey: DUCNHKDCVVSJLG-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: Binding affinity was tested on CEC-pretreated rat liver Alpha-1B adrenergic receptor
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 511.62, ALogP 4.72, HBA 6, HBD 1, PSA 75.02, QED 0.35
Compound (SMILES): CCC1=NC(CC)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)/C1=C(\O)OC
InChIKey: IJMJOPSALFMSMQ-MHAUTQJVSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 281.84 nM (pChEMBL 6.550000190734863)
Descriptors: MW 636.79, ALogP 7.21, HBA 7, HBD 2, PSA 117.3, QED 0.09
Compound (SMILES): CCC1=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C(c2ccc([N+](=O)[O-])cc2)/C(=C(\O)OC)C(C)=N1
InChIKey: KWEAVTKRDHFTIH-WIKZRCHHSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 147.91 nM (pChEMBL 6.829999923706055)
Descriptors: MW 622.77, ALogP 6.82, HBA 7, HBD 2, PSA 117.3, QED 0.1
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CCC2C3CCC4=C(S)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: WSRREXJMEDWIHM-SRTCYYMSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibition of human Steroid 5-alpha-reductase type 2 in transfected SW-13 cells using [3H]- delta4-Androstenedione as substrate
Measurement: IC50 = 437 nM (pChEMBL 6.360000133514404)
Descriptors: MW 403.63, ALogP 5.31, HBA 3, HBD 2, PSA 46.17, QED 0.58
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NCc3ccc4ccc(C(=N)N)cc4c3)cc2[N+](=O)[O-])CC1
InChIKey: XHHBEHJUWLOOPY-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 1960 nM (pChEMBL 5.710000038146973)
Descriptors: MW 460.54, ALogP 4.48, HBA 6, HBD 4, PSA 141.36, QED 0.18
Compound (SMILES): CCCCc1ccc(C(=O)O)nc1
InChIKey: DGMPVYSXXIOGJY-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Compound was evaluated for the inhibition of Dopamine beta hydroxylase at pH 4.5
Measurement: Ki = 149 nM (pChEMBL 6.829999923706055)
Descriptors: MW 179.22, ALogP 2.12, HBA 2, HBD 1, PSA 50.19, QED 0.77
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3c(Cl)cccc3C2)NC1=O
InChIKey: KQODZTRNTZVLSI-MVZZTEKNSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Agonistic activity against human melanocortin receptor (hMC4R) for cAMP accumulation
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 1023.64
Compound (SMILES): CCCCC(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)C2(CCc3ccc(Br)cc3C2)NC1=O
InChIKey: AFAMBAJIJMXZRP-MVZZTEKNSA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Agonist activity at human melanocortin receptor (hMC1R).
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 1068.09
Compound (SMILES): CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc([N+](=O)[O-])cc1
InChIKey: YMSCVVXGMWMEMM-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Inhibition of [3H]prazosin binding to human Alpha-1B adrenergic receptor expressed in CHO cells
Measurement: Ki = 416 nM (pChEMBL 6.380000114440918)
Descriptors: MW 607.76, ALogP 5.16, HBA 6, HBD 3, PSA 116.61, QED 0.17
Compound (SMILES): CC12CCC3C(C[C@H](c4ccccc4)C4=CC(=O)CCC43C)C1CCC2=O
InChIKey: LVJHBULIPHDPOH-FVCBUBRNSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome aromatase Cytochrome P450 19A1
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 362.51, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): C[C@@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GZSCFURMBHMSCE-CZKBIPHFSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC12CCC3C(C[C@@H](c4ccccc4)C4=CC(=O)CCC43C)C1CCC2=O
InChIKey: LVJHBULIPHDPOH-FMPONZIVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.51, ALogP 5.48, HBA 2, HBD 0, PSA 34.14, QED 0.66
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1C/C=C/c1ccc(N)cc1
InChIKey: RAFZNDXUINWIKS-ZCVNEZMMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 417.56, ALogP 4.73, HBA 5, HBD 2, PSA 80.16, QED 0.35
Compound (SMILES): CCOC(=O)c1cc(NC/C=C/c2cccc(C(=N)N)c2)ccc1OC1CCN(C(C)=N)CC1
InChIKey: PZVTYTRORJEOPM-WJFIXVFMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 463.58, ALogP 4.11, HBA 6, HBD 4, PSA 124.52, QED 0.25
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NCc3cccc(-c4cccc(C(=N)N)c4)c3)cc2[N+](=O)[O-])CC1
InChIKey: XZUDLMLPCQEKES-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 486.58, ALogP 5, HBA 6, HBD 4, PSA 141.36, QED 0.15
Compound (SMILES): CCc1nc2c(N(CC(=O)O)CC(=O)O)c(OC3CCN(C(C)=N)CC3)ccc2n1Cc1ccc2ccc(C(=N)N)cc2c1
InChIKey: JPYVARSPHAMEHS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 599.69, ALogP 3.9, HBA 8, HBD 5, PSA 181.85, QED 0.13
Compound (SMILES): COc1cc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc(OC)c1OC
InChIKey: PBXNNDFKPQPJBB-VJLHXPKFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE by Ellman's method
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 526.58, ALogP 3.45, HBA 9, HBD 2, PSA 124.66, QED 0.62
Compound (SMILES): Fc1cc(F)cc(Cn2cc[nH]c2=S)c1
InChIKey: WPMVQUHUCQAOBU-UHFFFAOYSA-N
Target: Dopamine beta-hydroxylase (SINGLE PROTEIN), Bos taurus
UniProt: P15101
Assay: Binding affinity towards Dopamine beta hydroxylase using tyramine substrate at pH 4.5 in the absence of fumarate
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 226.25, ALogP 2.87, HBA 2, HBD 1, PSA 20.72, QED 0.78
Compound (SMILES): O=C1Cc2cc(CCN3CCN(c4nsc5ccccc45)CC3)c(Cl)cc2N1
InChIKey: MVWVFYHBGMAFLY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Displacement of [3H]ketanserin from human 5HT2A receptor expressed in Swiss 3T3 cells
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 412.95, ALogP 3.81, HBA 5, HBD 1, PSA 48.47, QED 0.71
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: GFCKKPYXWBFRGZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 428.92, ALogP 3.73, HBA 5, HBD 2, PSA 80.56, QED 0.54
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NCCCO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: JKOWVRMWEPTPOD-UHFFFAOYSA-N
Target: Histamine H4 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3N8
Assay: Agonist activity at human H4 receptor expressed in CHO cell membranes co-expressing Galphai2 by GTPgamma[35S] binding assay
Measurement: Ki = 7780 nM (pChEMBL 5.110000133514404)
Descriptors: MW 414.89, ALogP 3.34, HBA 5, HBD 2, PSA 80.56, QED 0.58
Compound (SMILES): COc1cc2nc(N(C)CCCNC(=O)C3CCCO3)nc(N)c2cc1OC
InChIKey: WNMJYKCGWZFFKR-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: In vitro antagonistic activity against alpha-1B receptor in rat spleen.
Measurement: Kd = 4.898 nM (pChEMBL 8.3100004196167)
Descriptors: MW 389.46, ALogP 1.35, HBA 8, HBD 2, PSA 111.83, QED 0.65
Compound (SMILES): C[C@H]1CC2C3CCC(=O)C3(C)CCC2C2(C)CCC(=O)C=C12
InChIKey: GZSCFURMBHMSCE-LQVSISNVSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Binding affinity for human placental microsome Cytochrome P450 19A1
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 300.44, ALogP 4.33, HBA 2, HBD 0, PSA 34.14, QED 0.67
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(NC/C=C/c3cccc(C(=N)N)c3)cc2F)CC1
InChIKey: AEXABJFYMNKEOB-JTQIOGRKSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Competitive inhibition of coagulation factor IIa
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 409.51, ALogP 4.08, HBA 4, HBD 4, PSA 98.22, QED 0.41
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc(-c2cccc(C(=N)N)c2)cc1
InChIKey: XYMVNSQIFOGUAS-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CCc1nc2ccc(OC3CCN(C(C)=N)CC3)cc2n1Cc1ccc(-c2ccc(C(=N)N)cc2)cc1
InChIKey: VKNTYOZSHHKHTK-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1
InChIKey: GYSZUJHYXCZAKI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity was tested on human Alpha-1B adrenergic receptor
Measurement: Ki = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): CC(C)(C)NC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4NC(=O)C=C[C@]4(C)[C@H]3CC[C@]12C
InChIKey: DBEPLOCGEIEOCV-WSBQPABSSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Compound was evaluated for the inhibition of human Steroid 5-alpha-reductase type 2 receptor from human prostate homogenates
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 372.55, ALogP 3.81, HBA 2, HBD 2, PSA 58.2, QED 0.74
Compound (SMILES): COc1ccc(-c2cc3c(c(=O)o2)C[C@]2(O)[C@@]4(C)C(=O)C=CC(C)(C)[C@]4(O)CC[C@@]2(C)O3)cc1OC
InChIKey: MIHBCQWIBJDVPX-JUDWXZBOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibitory activity against Acetylcholinesterase
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 496.56, ALogP 3.45, HBA 8, HBD 2, PSA 115.43, QED 0.66
Compound (SMILES): CCCN(CCC)[C@@H]1CCc2c(OC)cccc2[C@@H]1C
InChIKey: BTOJYCTUJJHANF-WMLDXEAASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity against human Dopamine receptor D2 in mouse LtK- cells using [3H]spiperone.
Measurement: Ki = 63.1 nM (pChEMBL 7.199999809265137)
Descriptors: MW 275.44, ALogP 4.24, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): O=C(NCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)c1cnc2ccccc2c1-c1ccccc1
InChIKey: OITQQVPZHBLPSD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]BH-SP from human recombinant NK1 receptor expressed in CHO cells after 90 mins
Measurement: IC50 = 208 nM (pChEMBL 6.679999828338623)
Descriptors: MW 474.4, ALogP 6.87, HBA 2, HBD 1, PSA 41.99, QED 0.33
Compound (SMILES): CCc1nc2cc(OC3CCN(C(C)=N)CC3)ccc2n1Cc1cccc(-c2ccc(C(=N)N)cc2)c1
InChIKey: LCVRBWUCWYMZMG-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Tested in vitro for the selectivity against thrombin (IIa)
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 494.64, ALogP 5.44, HBA 5, HBD 3, PSA 104.01, QED 0.24
Compound (SMILES): CC[C@H](CO)NC(=O)Cc1c(C)n(C(=O)c2ccc(Cl)cc2)c2ccc(OC)cc12
InChIKey: GKJWXEORYGBJFS-QGZVFWFLSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 428.92, ALogP 3.73, HBA 5, HBD 2, PSA 80.56, QED 0.6