lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=c1ccn(C2CC(O)C(CNC(c3ccccc3)(c3ccccc3)c3ccccc3)O2)c(=O)[nH]1
InChIKey: TUZNCXRMWDUVNX-UHFFFAOYSA-N
Target: Deoxyuridine 5'-triphosphate nucleotidohydrolase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P33316
Assay: Inhibitory constant against human deoxyuridine 5'-triphosphate nucleotidohydrolase expressed in Escherichia coli BL21 (DE3) cells
Measurement: Ki = 46000 nM (pChEMBL 4.340000152587891)
Descriptors: MW 469.54, ALogP 2.77, HBA 6, HBD 3, PSA 96.35, QED 0.36
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc4cc(OC)c(OCCN5CCOCC5)cc4cc23)c(Cl)cc1Cl
InChIKey: YCQZJQGHFXBTSP-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibitory concentration against Src-transformed fibroblast proliferation
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 553.45, ALogP 6.04, HBA 8, HBD 1, PSA 88.87, QED 0.26
Compound (SMILES): CN1CCCCC1Cn1cc(C(=O)c2cccc3ccccc23)c2ccc(I)cc21
InChIKey: KEZJSZDVAAWYLU-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Binding affinity towards mouse spleen cannabinoid receptor 2 using [3H]CP-55940
Measurement: Ki = 9.8 nM (pChEMBL 8.010000228881836)
Descriptors: MW 508.4, ALogP 6.11, HBA 3, HBD 0, PSA 25.24, QED 0.25
Compound (SMILES): C=C[C@H]1OC2(CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)O[C@@H]1C=C
InChIKey: GXCHQFWNFMZMSC-ZLNRFVROSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Binding affinity for human glucocorticoid receptor
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 392.47, ALogP 4.99, HBA 4, HBD 0, PSA 36.28, QED 0.69
Compound (SMILES): Cc1ccc2occ(/C=N/CCc3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: BGXHDIGHXCGJJR-SRZZPIQSSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 370.43, ALogP 2.41, HBA 5, HBD 1, PSA 102.73, QED 0.7
Compound (SMILES): COc1ccc2c(c1)[C@H]1O[C@H](CN(C)C)C[C@H]1c1ccccc1O2
InChIKey: WTOLUTWFGQZSLB-UVFQYZLESA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro binding affinity against 5-hydroxytryptamine 2C receptor using [3H]mesulergine as radioligand expressed in CHO cells
Measurement: Ki = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 325.41, ALogP 3.98, HBA 4, HBD 0, PSA 30.93, QED 0.85
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)[C@@H]2O
InChIKey: IJQVCFYGSGMSPC-RSXGOPAZSA-N
Target: Prostaglandin E2 receptor EP1 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P34995
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP1 receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 463.49, ALogP 3.84, HBA 6, HBD 3, PSA 116.53, QED 0.49
Compound (SMILES): NS(=O)(=O)c1cc(S(N)(=O)=O)c(C(F)(F)F)cc1/N=C/c1coc2ccccc2c1=O
InChIKey: AKQUBCFUPRIFED-HCGXMYGOSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 475.43, ALogP 1.86, HBA 7, HBD 2, PSA 162.89, QED 0.55
Compound (SMILES): N#Cc1cccc(-c2nc(Nc3ccccn3)sc2-n2cncn2)c1
InChIKey: SVYGARKLCHDCRO-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Displacement of [125I]-AB-MECA from human adenosine A3 receptors transfected in CHO cells
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 345.39, ALogP 3.4, HBA 8, HBD 1, PSA 92.31, QED 0.61
Compound (SMILES): O=C(O)COc1cccc2c1CC[C@](O)(COC(=O)N(c1ccccc1)c1ccccc1)C2
InChIKey: UZJAIYJXBYWENR-AREMUKBSSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Homo sapiens
UniProt: P35408
Assay: Displacement of [3H]PGE-2 from human Prostanoid EP4 receptor
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 447.49, ALogP 4.34, HBA 5, HBD 2, PSA 96.3, QED 0.56
Compound (SMILES): Cc1ccc2occ(/C=N/c3ccc(S(N)(=O)=O)cc3)c(=O)c2c1
InChIKey: LBYPGUINQFECHD-DJKKODMXSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition constant against human carbonic anhydrase IX
Measurement: Ki = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 342.38, ALogP 2.5, HBA 5, HBD 1, PSA 102.73, QED 0.74
Compound (SMILES): COc1cc(Nc2c(C#N)cnc3cc(-c4ccc(CN5CCN(C)CC5)cn4)sc23)c(Cl)cc1Cl
InChIKey: IBRPSHUYWHRYQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against EGFR
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 539.49, ALogP 6.04, HBA 8, HBD 1, PSA 77.31, QED 0.32
Compound (SMILES): O=C(NCCO)c1ccc(-c2nnc(Nc3ccc(OC(F)(F)Cl)cc3)c3ccccc23)cc1
InChIKey: VJYIHZYIBQTDLP-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 484.89, ALogP 4.93, HBA 6, HBD 3, PSA 96.37, QED 0.31
Compound (SMILES): Cc1onc(-c2ccc(F)cc2)c1-c1ccc(S(N)(=O)=O)cc1
InChIKey: GVLVIZRBGRSLTK-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 assessed as reduction of prostaglandin-G2 to prostaglandin-H2 by measuring oxidation of 10-acetyl-3,7-dihydroxyphenoxazine to resorufin after 5 mins by fluorescence based assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 332.36, ALogP 3.1, HBA 4, HBD 1, PSA 86.19, QED 0.8
Compound (SMILES): CCN1[C@H](C)CN(c2cc3c(cc2OC)CCN3C(=O)c2ccc(-c3cccc(C)n3)c3ccccc23)C[C@@H]1C
InChIKey: QKCBSVCHRGFMBU-PSWAGMNNSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 534.7, ALogP 6.34, HBA 5, HBD 0, PSA 48.91, QED 0.3
Compound (SMILES): CCCN1[C@H](C)CN(c2cc3c(cc2OC)CCN3C(=O)c2ccc(-c3cccc(C)n3)c3ccccc23)C[C@@H]1C
InChIKey: ZWKRKMCSEOLRAV-PLQXJYEYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 158.49 nM (pChEMBL 6.800000190734863)
Descriptors: MW 548.73, ALogP 6.73, HBA 5, HBD 0, PSA 48.91, QED 0.27
Compound (SMILES): COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)Nc1cccc(Cl)c1Cl)CC2
InChIKey: DJTDQOVOQOPRSJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 435.36, ALogP 4.35, HBA 4, HBD 1, PSA 48.05, QED 0.78
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)Nc1cccc(Cl)c1Cl)CC2
InChIKey: QVSCAPWRKYDFIQ-GASCZTMLSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 463.41, ALogP 5.13, HBA 4, HBD 1, PSA 48.05, QED 0.69
Compound (SMILES): COc1cc2c(cc1N1CCN(C)CC1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
InChIKey: VRZFVFUNXILBIL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 492.62, ALogP 5.17, HBA 5, HBD 0, PSA 48.91, QED 0.39
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N(C)[C@@H](C)C1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
InChIKey: MVOJJKZIKGYDLT-ZRZAMGCNSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 520.68, ALogP 5.95, HBA 5, HBD 0, PSA 48.91, QED 0.33
Compound (SMILES): COc1cc2c(cc1N1C[C@@H](C)N[C@@H](C)C1)N(C(=O)c1ccc(-c3cccc(C)n3)c3ccccc13)CC2
InChIKey: VTQSIRZSABRYHH-SZPZYZBQSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity against cloned human 5-hydroxytryptamine 1D receptor
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 506.65, ALogP 5.61, HBA 5, HBD 1, PSA 57.7, QED 0.39
Compound (SMILES): CNC(=O)NC(=N)NCCC[C@@H]1NC(=O)[C@@H](C)NC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)N(C)C1=O
InChIKey: UHBHXSDKGLPPGO-HTDHLNIYSA-N
Target: Chitinase B (SINGLE PROTEIN), Serratia marcescens
UniProt: P11797
Assay: Inhibition of Serratia marcescens chitinase B
Measurement: IC50 = 6400 nM (pChEMBL 5.190000057220459)
Descriptors: MW 675.7, ALogP -2.79, HBA 9, HBD 10, PSA 288.32, QED 0.08
Compound (SMILES): c1ccc(-c2cnc3c(c2)C[C@@]2(CN4CCC2CC4)O3)cc1
InChIKey: GIRLVGYIIVFTLI-IBGZPJMESA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Binding affinity towards human nicotinic acetylcholine receptor alpha 7 expressed in GH4C1 cell using [3H]methyllycaconitine
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 292.38, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): CC(C)C[C@H](NC(c1ccc(Br)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: VPRPGHWVFIVNRD-LSLKUGRBSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L from human
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 406.25, ALogP 3.7, HBA 3, HBD 2, PSA 64.92, QED 0.68
Compound (SMILES): CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-ZEQRLZLVSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory activity against cathepsin S from human
Measurement: IC50 = 451 nM (pChEMBL 6.349999904632568)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): CC(C)CC(NC(c1ccc(-c2ccc(N3CCNCC3)cc2)cc1)C(F)(F)F)C(=O)NCC#N
InChIKey: RSIVRPBUNKODPD-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L from human
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 487.57, ALogP 4.01, HBA 5, HBD 3, PSA 80.19, QED 0.47
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(O)ccc32)cc2c1OCO2
InChIKey: AXQQFUIYRITDQF-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 338.32, ALogP 2.35, HBA 7, HBD 2, PSA 106.96, QED 0.87
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OMIMAFBBRNJDDU-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 435.56, ALogP 5.36, HBA 4, HBD 2, PSA 75.63, QED 0.57
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(Cc3ccccc3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIKey: MHWZNBBELRMCAO-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 490.53, ALogP 4.62, HBA 6, HBD 3, PSA 112.66, QED 0.35
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1ccccc1
InChIKey: OZBSREXZWADXQE-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 429.52, ALogP 4.64, HBA 4, HBD 2, PSA 75.63, QED 0.54
Compound (SMILES): COc1ccc(F)cc1C(C)(C)CC(O)(CNc1ccc2c(c1)COC2=O)Cc1ccccc1
InChIKey: QQFIDVOPZHXZPF-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 195 nM (pChEMBL 6.710000038146973)
Descriptors: MW 463.55, ALogP 5.26, HBA 5, HBD 2, PSA 67.79, QED 0.42
Compound (SMILES): CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc([C@@H]2CC(=O)NS2(=O)=O)cc1)C(N)=O
InChIKey: UILYPHAKDBTKQV-UFYCRDLUSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibitory concentration against T cell protein tyrosine phosphatase
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 486.55, ALogP -0.16, HBA 6, HBD 4, PSA 164.53, QED 0.38
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: DCVWYSMRLGKIJB-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CC(C)(C)c1ccc(CC(O)(CC(C)(C)c2ccccc2)C(=O)Nc2ccc3c(c2)COC3=O)cc1
InChIKey: XVYWAUINFAXEKA-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 485.62, ALogP 5.93, HBA 4, HBD 2, PSA 75.63, QED 0.41
Compound (SMILES): N#Cc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: BRNSTMOAGOETDI-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 230.27, ALogP 3.77, HBA 2, HBD 0, PSA 36.68, QED 0.64
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1Br
InChIKey: ZVOWEWSHEFYCIY-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 9107 nM (pChEMBL 5.039999961853027)
Descriptors: MW 314.18, ALogP 4.67, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): Oc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: MDXMZUQFVFTPDO-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 221.26, ALogP 3.61, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): CC(CCc1ccccc1)Nc1c(F)c(Oc2cccc(C(=N)N)c2)nc(Oc2ccc(N(C)C)cc2C(=O)O)c1F.O=C(O)C(F)(F)F
InChIKey: LKWJZYANXRMNDY-UHFFFAOYSA-N
Target: Coagulation factor VII/tissue factor (PROTEIN COMPLEX), Homo sapiens
UniProt: P13726
Assay: Inhibitory concentration against human coagulation factor VIIa/tissue factor cleavage of fluorogenic substrate SN17c at 37 degree C for 15 minutes
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 575.62, ALogP 6.43, HBA 7, HBD 4, PSA 133.79, QED 0.11
Compound (SMILES): CN1CCN(c2nc(-c3ccc(C(=O)NC4(C(=O)NCC#N)CCCCC4)cc3)cs2)CC1
InChIKey: FIVYCSWOCXEWSE-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L from human
Measurement: IC50 = 3903 nM (pChEMBL 5.409999847412109)
Descriptors: MW 466.61, ALogP 2.63, HBA 7, HBD 2, PSA 101.36, QED 0.63
Compound (SMILES): Brc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: MAIJPIYXFRLIEK-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 284.16, ALogP 4.66, HBA 1, HBD 0, PSA 12.89, QED 0.63
Compound (SMILES): CCOc1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: CQLHDOYGDGBDQA-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 6638 nM (pChEMBL 5.179999828338623)
Descriptors: MW 249.31, ALogP 4.3, HBA 2, HBD 0, PSA 22.12, QED 0.69
Compound (SMILES): N#CCNC(=O)C1(NC(c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)C(F)(F)F)CCCCC1
InChIKey: BWTADDUGYRQSQU-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L from human
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 499.58, ALogP 4.3, HBA 5, HBD 3, PSA 80.19, QED 0.5
Compound (SMILES): CC(C)(CC(O)(Cc1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
InChIKey: KGFMFEQQZNKWLP-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 463.51, ALogP 4.48, HBA 5, HBD 3, PSA 95.86, QED 0.45
Compound (SMILES): N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(N4CCNCC4)cc3)cc2)CCCCC1
InChIKey: ZDEDZSBCUXOIBZ-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory activity against cathepsin L from human
Measurement: IC50 = 2274 nM (pChEMBL 5.639999866485596)
Descriptors: MW 445.57, ALogP 2.84, HBA 5, HBD 3, PSA 97.26, QED 0.59
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1cc(F)ccc1O
InChIKey: WUXTURZHMMFRPK-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 441.38, ALogP 3.8, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): CC(C)(CC(O)(C(=O)Nc1ccc2c(c1)COC2=O)C(F)(F)F)c1ccccc1
InChIKey: WJEDKJKCQOZDNI-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 407.39, ALogP 3.96, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): COc1cc(C2C(C#N)=C(N)Oc3cc(N(C)C)ccc32)cc2c1OCO2
InChIKey: LDQYATFLTIHISD-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 251.2 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.39, ALogP 2.71, HBA 7, HBD 1, PSA 89.97, QED 0.89
Compound (SMILES): CC(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: YGYIVBNMBYBQGZ-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 353.42, ALogP 3.41, HBA 4, HBD 2, PSA 75.63, QED 0.81
Compound (SMILES): CC(C)C(O)(CC(C)(C)c1ccccc1)C(=O)Nc1ccc2c(c1)COC2=O
InChIKey: MGDHDHQGYPSORD-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 315 nM (pChEMBL 6.5)
Descriptors: MW 381.47, ALogP 4.05, HBA 4, HBD 2, PSA 75.63, QED 0.74
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC(C)(C)c3cc(F)ccc3O)C(F)(F)F)cc12
InChIKey: NLPNUYHHRWOSGM-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 468.4, ALogP 3.94, HBA 6, HBD 3, PSA 112.66, QED 0.49
Compound (SMILES): CC(C)(CC(O)(CC1CCCCC1)C(=O)Nc1ccc2c(c1)COC2=O)c1cc(F)ccc1O
InChIKey: ZZWNDPPQMABJJG-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 469.55, ALogP 5.21, HBA 5, HBD 3, PSA 95.86, QED 0.48
Compound (SMILES): c1cncc(-c2ccc3ccccc3c2)c1
InChIKey: JVWGLICJXUMGHN-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 5727 nM (pChEMBL 5.239999771118164)
Descriptors: MW 205.26, ALogP 3.9, HBA 1, HBD 0, PSA 12.89, QED 0.59
Compound (SMILES): COc1ccc2cc(-c3cccnc3)ccc2c1Cl
InChIKey: BMTHOHYTXCPKJC-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 1805 nM (pChEMBL 5.739999771118164)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): Cc1noc(=O)c2ccc(NC(=O)C(O)(CC3CCCCC3)CC(C)(C)c3cc(F)ccc3O)cc12
InChIKey: LVZOQUMLGOHFGL-UHFFFAOYSA-N
Target: Mineralocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08235
Assay: Binding affinity towards mineralocorticoid receptor using fluorescence polarization competitive binding assay
Measurement: IC50 = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 496.58, ALogP 5.35, HBA 6, HBD 3, PSA 112.66, QED 0.41
Compound (SMILES): COC(=O)c1ccc2cc(-c3cccnc3)ccc2c1
InChIKey: KEAMGKNBYBPPQH-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 1252 nM (pChEMBL 5.900000095367432)
Descriptors: MW 263.3, ALogP 3.69, HBA 3, HBD 0, PSA 39.19, QED 0.66
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)cc2c1
InChIKey: NJTAFJUCZKIVLW-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibition of CYP19 in human placental microsomes using [1beta-3H]androstenedione as substrate by 3H2O-method
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 235.29, ALogP 3.91, HBA 2, HBD 0, PSA 22.12, QED 0.67
Compound (SMILES): CCc1c(C(=O)NCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: TYIJYIGEKOSLCM-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against BT474 (breast carcinoma) cells expressing HER2
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 519.61, ALogP 4.45, HBA 9, HBD 2, PSA 106.96, QED 0.26
Compound (SMILES): CCc1c(C(=O)OCCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: CQTPFJKIPFEALQ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against BT474 (breast carcinoma) cells expressing HER2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 520.6, ALogP 4.88, HBA 10, HBD 1, PSA 104.16, QED 0.2
Compound (SMILES): CCc1c(NC(=O)OCCn2ccnc2)cn2ncnc(Nc3ccc4c(cnn4Cc4ccccc4)c3)c12
InChIKey: VTLGISZPEUFMGV-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibitory concentration against BT474 (breast carcinoma) cells expressing HER2
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 521.59, ALogP 4.88, HBA 10, HBD 2, PSA 116.19, QED 0.28
Compound (SMILES): COc1ccc2ccc(-c3cccnc3)c(Cl)c2c1
InChIKey: KRLGQBXIHBDUPS-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 > 36000 nM (pChEMBL 4.443999767303467)
Descriptors: MW 269.73, ALogP 4.56, HBA 2, HBD 0, PSA 22.12, QED 0.68
Compound (SMILES): CN1CCC[C@@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: ARMHUQQMXHTFEW-QGZVFWFLSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 354.48, ALogP 3.52, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): CN1CCC[C@H]1Cc1cn(S(=O)(=O)c2ccccc2)c2ccccc12
InChIKey: ARMHUQQMXHTFEW-KRWDZBQOSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Inhibition of cAMP production in HeLa cells expressing human 5-HT6 receptor
Measurement: IC50 = 81.4 nM (pChEMBL 7.090000152587891)
Descriptors: MW 354.48, ALogP 3.52, HBA 4, HBD 0, PSA 42.31, QED 0.72
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(Cl)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: OGWAJJGAXANYMJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards cloned Dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 443.98, ALogP 3.45, HBA 5, HBD 1, PSA 51.29, QED 0.78
Compound (SMILES): COc1ccc2c(Cl)c(-c3cccnc3)ccc2c1Cl
InChIKey: HSQPJHLNSQHIOX-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 304.18, ALogP 5.22, HBA 2, HBD 0, PSA 22.12, QED 0.65
Compound (SMILES): O=S(=O)(c1ccccc1)n1cc(C2CCCNC2)c2ccccc21
InChIKey: QUUSSZWUXRDTJG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from cloned human 5-hydroxytryptamine 6 receptor expressed in HeLa cells
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 340.45, ALogP 3.35, HBA 4, HBD 1, PSA 51.1, QED 0.8
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: AOENLUNXEDMDRT-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards cloned Dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 427.52, ALogP 2.94, HBA 5, HBD 1, PSA 51.29, QED 0.81
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(-c4ccccc4)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: WJYDVXOBGXFRGI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards cloned Dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 485.63, ALogP 4.47, HBA 5, HBD 1, PSA 51.29, QED 0.58
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(C(F)(F)F)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: DZKYLEMMURXALW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards cloned Dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 477.53, ALogP 3.82, HBA 5, HBD 1, PSA 51.29, QED 0.73
Compound (SMILES): COc1ccc(NC(=O)N2CCN(c3ccc(SC)cc3)CC2)cc1N1CCN(C)CC1
InChIKey: BNXUKTBRYQQOIZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards cloned Dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 455.63, ALogP 3.52, HBA 6, HBD 1, PSA 51.29, QED 0.7
Compound (SMILES): COc1ccccc1N1CCC(C(=O)Nc2ccc(OC)c(N3CCN(C)CC3)c2)CC1
InChIKey: SYERHDJULLPKRY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity towards cloned Dopamine receptor D4
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 438.57, ALogP 3.31, HBA 6, HBD 1, PSA 57.28, QED 0.75
Compound (SMILES): C/N=C(\NS(=O)(=O)N(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: DZZVPUCUVGTNHN-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 419.94, ALogP 2.53, HBA 4, HBD 1, PSA 77.37, QED 0.61
Compound (SMILES): CCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: XSCJJQLOBRASRL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 447.99, ALogP 3.31, HBA 4, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): C/N=C(\NS(=O)(=O)N(C)C(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: KJHFLHCKJCJDEL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 447.99, ALogP 3.3, HBA 4, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): CCN(C)S(=O)(=O)N/C(=N\C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: NZJHFPDRRKJWFO-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 433.97, ALogP 2.92, HBA 4, HBD 1, PSA 77.37, QED 0.58
Compound (SMILES): COc1ccc2cc(-n3ccnc3)ccc2c1
InChIKey: IARFMQDFBJWHDO-UHFFFAOYSA-N
Target: Cytochrome P450 11B2, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P19099
Assay: Inhibitory concentration against human cytochrome P450 11B2 expressing in V79 MZh cells using [14C]deoxycorticosterone as substrate measured by screening assay
Measurement: IC50 = 218 nM (pChEMBL 6.659999847412109)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VFBQYYRPOZMAQL-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 445.98, ALogP 3.06, HBA 4, HBD 1, PSA 77.37, QED 0.58
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: LYGRHTQELOUVEF-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 474.03, ALogP 3.84, HBA 4, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCCCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: CROFSPLMEPFQJR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 488.06, ALogP 4.23, HBA 4, HBD 1, PSA 77.37, QED 0.52
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCSCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RLWWXTRPQBXOMR-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 1.585 nM (pChEMBL 8.800000190734863)
Descriptors: MW 478.04, ALogP 3.01, HBA 5, HBD 1, PSA 77.37, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)N/C(=N\C)N1CC(c2cccnc2)C(c2ccc(Cl)cc2)=N1
InChIKey: QLJQDESLRXMWQW-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 448.98, ALogP 2.7, HBA 5, HBD 1, PSA 90.26, QED 0.54
Compound (SMILES): CCN(CC)S(=O)(=O)N/C(=N\C(C)C)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: MWBISTSXVQCEOK-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 476.05, ALogP 4.08, HBA 4, HBD 1, PSA 77.37, QED 0.48
Compound (SMILES): CC/N=C(\NS(=O)(=O)N(CC)CC)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: ZGHTWMDBNONFFB-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 3.162 nM (pChEMBL 8.5)
Descriptors: MW 462.02, ALogP 3.7, HBA 4, HBD 1, PSA 77.37, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)N1CCCCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: VXVYAAXIGIEBPP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 1.995 nM (pChEMBL 8.699999809265137)
Descriptors: MW 460, ALogP 3.45, HBA 3, HBD 1, PSA 77.37, QED 0.56
Compound (SMILES): c1ccc2cc(-n3ccnc3)ccc2c1
InChIKey: LHAAPZJTEBPKBJ-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 2821 nM (pChEMBL 5.550000190734863)
Descriptors: MW 194.24, ALogP 3.03, HBA 2, HBD 0, PSA 17.82, QED 0.58
Compound (SMILES): C/N=C(\NS(=O)(=O)N1CCOCC1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: RMXLQPIAIKDVTP-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Antagonistic activity against cannabinoid receptor 1 measured by CP-55940 induced arachnoid acid release in CHO cells
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 461.98, ALogP 2.3, HBA 5, HBD 1, PSA 86.6, QED 0.56
Compound (SMILES): Nc1nc(C(=O)NCCc2ccc(O)cc2)cn2nc(-c3ccco3)nc12
InChIKey: XXUGGDVOWGSQRS-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity to human adenosine A2A receptor
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 364.37, ALogP 1.64, HBA 8, HBD 3, PSA 131.57, QED 0.49
Compound (SMILES): COc1cc2ccccc2cc1-n1ccnc1
InChIKey: HDJQGQGNKJFUSV-UHFFFAOYSA-N
Target: Aromatase (SINGLE PROTEIN), Homo sapiens
UniProt: P11511
Assay: Inhibitory concentration against human placental cytochrome P450 19A1 using [1-beta-3H]-androstenedione as substrate
Measurement: IC50 = 129 nM (pChEMBL 6.889999866485596)
Descriptors: MW 224.26, ALogP 3.03, HBA 3, HBD 0, PSA 27.05, QED 0.67
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: ORHYTCFHRHIZJL-DJJRCKLJSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 1061.3
Compound (SMILES): O=C(O)C1=C(C(=O)Nc2ccc(OCc3c(F)cccc3Cl)c(Cl)c2)COC1
InChIKey: GOGSHDUZMWCNCO-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Mus musculus
UniProt: O35435
Assay: Inhibitory activity against mouse dihydroorotate dehydrogenase
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 426.23, ALogP 4.06, HBA 4, HBD 2, PSA 84.86, QED 0.73
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccccc2)cc1
InChIKey: OIHHELVXIPDXIK-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 284.34, ALogP 2.32, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: WHXZAJKEFVSXHI-TTXQQQQPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1187.2
Compound (SMILES): Cc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: MVEXLQMDJOVCFZ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 298.36, ALogP 2.63, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C(F)(F)F)cc2)cc1
InChIKey: GJFAJGZOLWWKBV-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.33, ALogP 3.34, HBA 3, HBD 0, PSA 51.21, QED 0.62
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: ISZMJWBQCGWNNM-WXLOQYKYSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1313.09
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(C#N)cc2)cc1
InChIKey: SOAPFIVAYXWGKD-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 309.35, ALogP 2.2, HBA 4, HBD 0, PSA 75, QED 0.63
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1
InChIKey: LMOLTVREAPCOOR-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(O)cc2)cc1
InChIKey: NGUFATXOGLRQTH-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)c1
InChIKey: VQAPSMWGGKSMKB-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 314.36, ALogP 2.33, HBA 4, HBD 0, PSA 60.44, QED 0.64
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2cccc(O)c2)cc1
InChIKey: SPIXUCBYSFERMW-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 300.33, ALogP 2.03, HBA 4, HBD 1, PSA 71.44, QED 0.68
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc(OC)c1OC
InChIKey: QUSHLFKUHGFZFA-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 374.41, ALogP 2.35, HBA 6, HBD 0, PSA 78.9, QED 0.59
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)cc2)cc1
InChIKey: MLUHCMRZZNXKAQ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 302.33, ALogP 2.46, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: RXPUMNFUMCDGIS-OZHBEKPPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 1075.29
Compound (SMILES): CS(=O)(=O)c1ccc(C#CC(=O)c2ccc(F)c(F)c2)cc1
InChIKey: ZYQKSSGGSWACEA-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 320.32, ALogP 2.6, HBA 3, HBD 0, PSA 51.21, QED 0.63
Compound (SMILES): COc1cc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)ccc1O
InChIKey: JTZACODMRDSWHQ-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): COc1ccc(C(=O)C#Cc2ccc(S(C)(=O)=O)cc2)cc1O
InChIKey: WJSBSGFLLJDNNO-UHFFFAOYSA-N
Target: Seed linoleate 13S-lipoxygenase-1 (SINGLE PROTEIN), Glycine max
UniProt: P08170
Assay: In vitro inhibitory activity against 5-lipoxygenase obtained from potato
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.36, ALogP 2.04, HBA 5, HBD 1, PSA 80.67, QED 0.69
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)c(I)c2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@@H](CC(=O)O)C(N)=O)NC1=O
InChIKey: KCLKKUARHZJXBX-ADLHATSZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 1327.08
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)cc2)CC1
InChIKey: HGRPPZKIXIZLRX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 385.48, ALogP 3.17, HBA 4, HBD 1, PSA 44.81, QED 0.71
Compound (SMILES): CN(CCCN1C(=O)[C@@H]2Cc3ccccc3CN2C1=O)Cc1ccccc1
InChIKey: AFFCTPXDLCCREL-FQEVSTJZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Displacement of [3H](+)-pentazocine from sigma 1 opioid receptor in human Jurkat cells by scintillation counting
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 363.46, ALogP 2.9, HBA 3, HBD 0, PSA 43.86, QED 0.74
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)cc1
InChIKey: AGUZAIMBKPZTGP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 424.35, ALogP 4.46, HBA 3, HBD 1, PSA 35.58, QED 0.67
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2ccc(F)nc2)CC1
InChIKey: DOVTZHSQYCZIIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)c(I)c2)CSSC[C@H](C(=O)N[C@H](C(N)=O)[C@@H](C)O)NC1=O
InChIKey: QMYVYMLBGWRLCN-UTCOXZLZSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1187.2
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1ccc(F)nc1
InChIKey: YILNPRPYCRADTF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNC(=O)c2cccc(F)n2)CC1
InChIKey: VQBXPTGVNAAIHI-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 386.47, ALogP 2.56, HBA 5, HBD 1, PSA 57.7, QED 0.56
Compound (SMILES): COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
InChIKey: XPRDUGXOWVXZLL-UHFFFAOYSA-N
Target: Dihydroorotate dehydrogenase (quinone), mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: Q02127
Assay: Inhibition of DHODH in human HEK-293 cells transfected with ISRE-luciferase reporter gene assessed as increase in IFN-alpha mediated cellular response upto 72 hrs by luciferase reporter gene assay
Measurement: EC50 = 2754.23 nM (pChEMBL 5.559999942779541)
Descriptors: MW 355.37, ALogP 4, HBA 3, HBD 2, PSA 75.63, QED 0.85
Compound (SMILES): O=C(NCCCCN1CCN(c2cccc(Cl)c2Cl)CC1)c1cccc(F)n1
InChIKey: HZYGVALVFFNNGE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 425.34, ALogP 3.86, HBA 4, HBD 1, PSA 48.47, QED 0.54
Compound (SMILES): COc1ccccc1N1CCN(CCCCNS(=O)(=O)c2ccc(F)cc2)CC1
InChIKey: XOZFOKIHXFIGLO-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine D2S receptor using CHO cell line and [3H]spiperone as radioligand 
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 421.54, ALogP 2.71, HBA 5, HBD 1, PSA 61.88, QED 0.63
Compound (SMILES): CC(C)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(N)cc2)CSSC[C@H](C(=O)N[C@@H](C(N)=O)[C@H](C)O)NC1=O
InChIKey: ORHYTCFHRHIZJL-BMQYBSIVSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibitory concentration against human somatostatin receptor type 5 in CHO-K1 cells
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 1061.3