lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C=CCOc1ccc2ccc(=O)oc2c1
InChIKey: KWNHWLBNDYLDEC-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of human carbonic anhydrase 9 after 6 hrs by stop-flow CO2 hydration assay
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 202.21, ALogP 2.36, HBA 3, HBD 0, PSA 39.44, QED 0.57
Compound (SMILES): C=CCc1c(O)ccc2ccc(=O)oc12
InChIKey: BVHRLXSFKYPLBR-UHFFFAOYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibitory activity against 5-alpha-reductase type 1 in cell culture system using LNCaP cells (androgen-sensitive human prostatic cancer cell line)
Measurement: IC50 = 990 nM (pChEMBL 6)
Descriptors: MW 202.21, ALogP 2.23, HBA 3, HBD 1, PSA 50.44, QED 0.6
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)[C@H](Cc2ccc(OP(=O)(O)O)cc2)NC(=O)OCc2cccc(N)c2)CCCCC1)C(N)=O
InChIKey: XWNQRYAPQUFUMS-VXKWHMMOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: The compound was tested on a LS250B Perkin-Elmer fluorimeter for Growth factor receptor bound protein 2 equilibrium constant(Kd) by the Michaelis-Menten type curve-fitting equation
Measurement: Kd = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 648.61, ALogP 0.24, HBA 9, HBD 8, PSA 275.49, QED 0.1
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIKey: UKDMDCIRQTXGLS-BNGYBGILSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant human 5-alpha reductase-1 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 558.77, ALogP 7.01, HBA 3, HBD 2, PSA 58.2, QED 0.33
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(c3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: JHELCNUBUCOOEC-MXJFGAHCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 720.53, ALogP 7.74, HBA 6, HBD 0, PSA 81.58, QED 0.15
Compound (SMILES): CN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC23CC4CC(CC(C4)C2)C3)[C@@]2(C)CCC(=O)C=C12
InChIKey: UEWWFTNEVGRLNC-IYGWWRMHSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 464.69, ALogP 5.33, HBA 3, HBD 1, PSA 49.41, QED 0.6
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: PSUDAQNIQNWLHN-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 372.55, ALogP 3.77, HBA 3, HBD 1, PSA 49.41, QED 0.82
Compound (SMILES): CNC(=O)C[C@H]1CCCN(C2CCN(CC[C@@H](/C(CN(C)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)C1=O
InChIKey: UITMLIVWRRGLLR-SUFYPKAWSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 713.53, ALogP 6.39, HBA 6, HBD 1, PSA 94.55, QED 0.2
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: UZIMPODCTDOSBR-ZYKAFZOCSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 700.5, ALogP 5.63, HBA 6, HBD 1, PSA 111.78, QED 0.23
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN([C@H](CO)C(N)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ROETYKQAPNITRN-GAOIYXDDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 730.52, ALogP 4.99, HBA 7, HBD 2, PSA 132.01, QED 0.22
Compound (SMILES): N#CC(C#N)=Cc1ccc(O)c(O)c1
InChIKey: VTJXFTPMFYAJJU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ZAP-70 (SINGLE PROTEIN), Homo sapiens
UniProt: P43403
Assay: Inhibition of human recombinant ZAP70 using EEEEYEEEE as substrate by ESI-MS analysis
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.51
Compound (SMILES): N#CC(C#N)=Cc1cc(O)cc(O)c1
InChIKey: CEQLJWDOOOWWJE-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 186.17, ALogP 1.53, HBA 4, HBD 2, PSA 88.04, QED 0.65
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Br)c1
InChIKey: NQSWDDBATNLGJO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 427.17, ALogP 2.91, HBA 3, HBD 2, PSA 89.26, QED 0.58
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(Cc2ccccc2)CC1
InChIKey: AMRCLUNCVPHMMQ-KPKJPENVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 321.46, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(=N)NO)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: WBTKINCCINTBEY-KFZUGWGMSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 715.51, ALogP 6.1, HBA 7, HBD 3, PSA 124.8, QED 0.14
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CCNS(C)(=O)=O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: OPGIRYHKVMNCBN-RUEZRPTRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 764.6, ALogP 5.69, HBA 7, HBD 1, PSA 114.86, QED 0.2
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(CC(C)(C)O)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: ZOWPPIOEPFAGCI-RUEZRPTRSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 715.55, ALogP 6.91, HBA 6, HBD 1, PSA 88.92, QED 0.19
Compound (SMILES): CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AAKDPDFZMNYDLR-XZBKPIIZSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Sucrase in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 177.2, ALogP -2.62, HBA 5, HBD 4, PSA 84.16, QED 0.35
Compound (SMILES): CC(C)c1cc(C(C)C)c(C(=O)[C@H]2CCC3C4CNC5=CC(=O)CC[C@]5(C)C4CC[C@@]32C)c(C(C)C)c1
InChIKey: UKYYVYAVVDHSBL-FDCCBWRUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 503.77, ALogP 8.15, HBA 3, HBD 1, PSA 46.17, QED 0.41
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)c1cccc2ccccc12
InChIKey: DJVGYSGUHKDBEY-VQWWMEOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 427.59, ALogP 5.94, HBA 3, HBD 1, PSA 46.17, QED 0.6
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN=C4C=C(O)C5CC5[C@]4(C)C3CC[C@@]21C
InChIKey: LNBRDPIYZGBLLR-KFPBGVTESA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 384.56, ALogP 4.47, HBA 3, HBD 1, PSA 52.9, QED 0.78
Compound (SMILES): CCCCCCCCC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: LHFFYCSBQXAENY-OLWIUDOOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 413.65, ALogP 6.22, HBA 3, HBD 1, PSA 46.17, QED 0.48
Compound (SMILES): c1ccc(-c2cc3ccccc3[nH]2)cc1
InChIKey: KLLLJCACIRKBDT-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 193.25, ALogP 3.83, HBA 0, HBD 1, PSA 15.79, QED 0.6
Compound (SMILES): N#CC(C#N)=Cc1ccc(C=O)cc1
InChIKey: CLUMTHHORUVBIQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 182.18, ALogP 1.93, HBA 3, HBD 0, PSA 64.65, QED 0.52
Compound (SMILES): O=C(N[C@@H]1C2CCC(C2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: GQCWIZZVARXZGR-YPBHZARMSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 547.52, ALogP 3.19, HBA 9, HBD 6, PSA 190.69, QED 0.19
Compound (SMILES): O=C(N[C@@H]1CN2CCC(CC2)[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: MGQDMSJZRRHMFT-NFQMXDRXSA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 576.56, ALogP 2.49, HBA 10, HBD 6, PSA 193.93, QED 0.18
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(Cl)c1
InChIKey: DXLZSIXOWQELJZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 1080 nM (pChEMBL 5.96999979019165)
Descriptors: MW 382.72, ALogP 2.8, HBA 3, HBD 2, PSA 89.26, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(NC(=O)c2c(F)c(F)cc(F)c2F)c(F)c1
InChIKey: VUNGWWRBVPWOKS-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 366.27, ALogP 2.28, HBA 3, HBD 2, PSA 89.26, QED 0.65
Compound (SMILES): O=C(NCCNCC(O)COc1ccc(O)cc1)N1CCOCC1
InChIKey: DXPOSRCHIDYWHW-UHFFFAOYSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Agonist activity at human beta2 adrenoceptor expressed in CHOK1 cells assessed as induction of [3H]cAMP accumulation after 5 hrs
Measurement: EC50 = 707.95 nM (pChEMBL 6.150000095367432)
Descriptors: MW 339.39, ALogP -0.24, HBA 6, HBD 4, PSA 103.29, QED 0.49
Compound (SMILES): C(#Cc1ccccc1)COCCC1CCN(CC2CC2)CC1
InChIKey: WMBHBWPQFUUUCP-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.44, ALogP 3.57, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): NS(=O)(=O)c1ccc(CCNC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: ADXHVFSQNHTOFT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 376.33, ALogP 1.86, HBA 3, HBD 2, PSA 89.26, QED 0.62
Compound (SMILES): O=C(O)Cc1ccccc1Nc1ccccc1Cl
InChIKey: RXRLPBIKRNGLJD-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 261.71, ALogP 3.71, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): CCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UQRORFVVSGFNRO-UTINFBMNSA-N
Target: Ceramide glucosyltransferase (SINGLE PROTEIN), Mus musculus
UniProt: O88693
Assay: Inhibition mouse glucosylceramide synthase
Measurement: IC50 = 22900 nM (pChEMBL 4.639999866485596)
Descriptors: MW 219.28, ALogP -1.45, HBA 5, HBD 4, PSA 84.16, QED 0.46
Compound (SMILES): CCCCN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: AORXTDSJOOFVRB-IWSPIJDZSA-N
Target: Trehalase (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70282
Assay: Inhibition of Glycosidases (trehalase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 189.25, ALogP -0.82, HBA 4, HBD 3, PSA 63.93, QED 0.54
Compound (SMILES): O=c1[nH]c2cc(Cl)c(Cl)cc2c(=O)n1O
InChIKey: URXMQPMLTVUBON-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 8.2 nM (pChEMBL 8.09000015258789)
Descriptors: MW 247.04, ALogP 1.23, HBA 4, HBD 2, PSA 75.09, QED 0.69
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3cccc(Cl)c3Cl)n2)cc1
InChIKey: JQNHXIBBQPRXPC-IBGZPJMESA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Eq. constant (Ki) for inhibition of Cathepsin K was determined by progress curves, following hydrolysis of Z-Phe-Arg- Amc in the absence and presence of compound
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 519.43, ALogP 3.96, HBA 7, HBD 3, PSA 110.17, QED 0.33
Compound (SMILES): CCCN(CC1CC1)c1cc(Nc2c(Cl)cc(Cl)cc2Cl)nc(C)n1
InChIKey: TUOJTRGJQKOMQD-UHFFFAOYSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I]CRH binding to human Corticotropin releasing factor receptor 1.
Measurement: Ki = 253 nM (pChEMBL 6.599999904632568)
Descriptors: MW 399.75, ALogP 6.12, HBA 4, HBD 1, PSA 41.05, QED 0.61
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(CCc2ccccc2)CC1
InChIKey: TXKBPYNMEJESGE-KPKJPENVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 335.49, ALogP 4.67, HBA 2, HBD 0, PSA 12.47, QED 0.65
Compound (SMILES): C(=C/c1ccccc1)\COCC1CCN(CC2CC2)CC1
InChIKey: DNANDHCZUHGSAX-QPJJXVBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.43, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.71
Compound (SMILES): C/C=C/CN1CCC(COC/C=C/c2ccccc2)CC1
InChIKey: UOQMXAOVSOWWOM-AWSPGERNSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 285.43, ALogP 4, HBA 2, HBD 0, PSA 12.47, QED 0.55
Compound (SMILES): Fc1ccc(CCN2CCC(CCOCC#Cc3ccccc3)CC2)cc1
InChIKey: JMGCLJGEYSAHMV-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 1837 nM (pChEMBL 5.739999771118164)
Descriptors: MW 365.49, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CN1C[C@@H](O)[C@H](O)[C@H]1CO
InChIKey: UBVOJPDDTVFNFJ-HSUXUTPPSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of Glycosidases (isomaltase)in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 147.17, ALogP -1.99, HBA 4, HBD 3, PSA 63.93, QED 0.4
Compound (SMILES): OC[C@H]1N[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: PFYHYHZGDNWFIF-KVTDHHQDSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibition of Glycosidases (maltase) in rat intestinal brush border membranes by D-glucose oxidase-peroxidase method maltase
Measurement: IC50 < 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 163.17, ALogP -2.97, HBA 5, HBD 5, PSA 92.95, QED 0.3
Compound (SMILES): OC[C@H]1NC[C@@H](O)[C@@H]1O
InChIKey: OQEBIHBLFRADNM-UOWFLXDJSA-N
Target: Sucrase-isomaltase, intestinal (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23739
Assay: Inhibition of rat intestinal maltase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 133.15, ALogP -2.33, HBA 4, HBD 4, PSA 72.72, QED 0.32
Compound (SMILES): CCCC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZIZRSVHTMRKGGZ-BEPCBESUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 343.51, ALogP 4.27, HBA 3, HBD 1, PSA 46.17, QED 0.83
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ncn(-c3ccccc3Cl)n2)cc1
InChIKey: OXSJNGDTLSLRIV-FQEVSTJZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in fluorescence assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 484.99, ALogP 3.3, HBA 7, HBD 3, PSA 110.17, QED 0.36
Compound (SMILES): N#CC(C#N)=Cc1cc(O)ccc1[N+](=O)[O-]
InChIKey: KYBMSHSKPVIZPW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 24000 nM (pChEMBL 4.619999885559082)
Descriptors: MW 215.17, ALogP 1.73, HBA 5, HBD 1, PSA 110.95, QED 0.46
Compound (SMILES): COC(=O)C1C[C@@H](NC(=O)c2ccc(O)cc2)[C@H](OC(=O)c2cc(O)c(C(=O)c3c(O)cccc3C(=O)O)c(O)c2)C1
InChIKey: RZHAEOSLBJVDFX-XWHHLFAASA-N
Target: Protein kinase C beta type (SINGLE PROTEIN), Homo sapiens
UniProt: P05771
Assay: Inhibitory concentration against recombinant human Protein kinase C beta 1 isozyme
Measurement: IC50 = 810 nM (pChEMBL 6.090000152587891)
Descriptors: MW 579.51, ALogP 2.35, HBA 11, HBD 6, PSA 216.99, QED 0.17
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2ccc(C(C)C)cn2)cc1
InChIKey: SEEUCPCGYOYCBH-QFIPXVFZSA-N
Target: Cathepsin K (SINGLE PROTEIN), Homo sapiens
UniProt: P43235
Assay: Inhibition of recombinant human cathepsin K in fluorescence assay
Measurement: IC50 < 3 nM (pChEMBL 8.52299976348877)
Descriptors: MW 426.56, ALogP 3.59, HBA 5, HBD 3, PSA 92.35, QED 0.48
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)N(C)[C@H](C)[C@@H](O)c3ccccc3)ccc21
InChIKey: UMIXGCZCYBSETE-MZNJEOGPSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 401.51, ALogP 5.4, HBA 3, HBD 2, PSA 57.5, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccc(CNC(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: QFZRIHTWGOJQSA-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 362.3, ALogP 1.82, HBA 3, HBD 2, PSA 89.26, QED 0.64
Compound (SMILES): CCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)NC(c2ccccc2)c2ccccc2)[C@@]2(C)C=CC(=O)C=C12
InChIKey: RAHAEYSVRGAPDR-PGXHHHFUSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 522.73, ALogP 6.71, HBA 3, HBD 1, PSA 49.41, QED 0.46
Compound (SMILES): O=C(NCCN1CCN(c2cccc3nc(O)oc23)CC1)c1ccc(F)cc1
InChIKey: XURLIKHUHWMOTE-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 384.41, ALogP 2.22, HBA 6, HBD 2, PSA 81.84, QED 0.7
Compound (SMILES): C(#Cc1ccccc1)COCCC1CCN(CCc2ccccc2)CC1
InChIKey: ZZHBWXMHPRGVFQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 131 nM (pChEMBL 6.880000114440918)
Descriptors: MW 347.5, ALogP 4.4, HBA 2, HBD 0, PSA 12.47, QED 0.54
Compound (SMILES): C(#Cc1ccccc1)COC1CCN(CCc2ccccc2)CC1
InChIKey: UMGDAMMXRYHVHZ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 1356 nM (pChEMBL 5.869999885559082)
Descriptors: MW 319.45, ALogP 3.76, HBA 2, HBD 0, PSA 12.47, QED 0.78
Compound (SMILES): CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIKey: MZOPWQKISXCCTP-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 282.39, ALogP 4.42, HBA 3, HBD 1, PSA 67.81, QED 0.78
Compound (SMILES): CC(Cc1ccc(Cl)cc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ZVEBHLSZMHLUQS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 394.9, ALogP 6.23, HBA 2, HBD 1, PSA 41.57, QED 0.54
Compound (SMILES): CC(Cc1ccc(F)cc1)N(C)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: WUINLOIQUYNPRG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 378.45, ALogP 5.71, HBA 2, HBD 1, PSA 41.57, QED 0.6
Compound (SMILES): COc1ccc(CC(C)N(C)C(=O)Nc2ccc(Oc3ccccc3)cc2)cc1
InChIKey: CWXRXILRVRBHNJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 390.48, ALogP 5.58, HBA 3, HBD 1, PSA 50.8, QED 0.57
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3C)n2C)n(CC)c1=O
InChIKey: MOKFNCWYQXNBBY-ZRDIBKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.46, ALogP 2.73, HBA 7, HBD 0, PSA 71.05, QED 0.68
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(OC)c3OC)n2C)n(CC)c1=O
InChIKey: CHBQGXAYJRZXCQ-ZRDIBKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 414.46, ALogP 2.13, HBA 9, HBD 0, PSA 89.51, QED 0.59
Compound (SMILES): N#CC(C#N)=C(O)c1cc(O)c(O)c(O)c1
InChIKey: VSCANEKTHPFSLU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory concentration of EGF dependent autophosphorylation of epidermal growth factor receptor kinase
Measurement: Ki = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 218.17, ALogP 1.12, HBA 6, HBD 4, PSA 128.5, QED 0.32
Compound (SMILES): Nc1cc2c(=O)n(O)c(=O)[nH]c2cc1Cl
InChIKey: ASCMECNMFUDJPQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 43.1 nM (pChEMBL 7.369999885559082)
Descriptors: MW 227.61, ALogP 0.16, HBA 5, HBD 3, PSA 101.11, QED 0.44
Compound (SMILES): O=c1[nH]c2cc(Cl)c(-n3cnnc3)cc2c(=O)n1O
InChIKey: NROYJBQQKRDBOW-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 33.3 nM (pChEMBL 7.480000019073486)
Descriptors: MW 279.64, ALogP 0.16, HBA 7, HBD 2, PSA 105.8, QED 0.62
Compound (SMILES): c1ccc(-c2cccc(CN3CCN(c4cccc5ccoc45)CC3)c2)cc1
InChIKey: KVZSNZYKLPCLCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 368.48, ALogP 5.42, HBA 3, HBD 0, PSA 19.62, QED 0.48
Compound (SMILES): Cc1cccc(-c2cccc(CN3CCN(c4cccc5nc(O)oc45)CC3)c2)c1
InChIKey: GSLQHAXMHUNKAF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity for 5-hydroxytryptamine 1A receptor determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 399.49, ALogP 4.83, HBA 5, HBD 1, PSA 52.74, QED 0.53
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(N2CCCN(Cc3ccccn3)C2=O)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: XUGHCVWAIHDURA-KADXFBGESA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 734.56, ALogP 7.74, HBA 6, HBD 0, PSA 81.58, QED 0.14
Compound (SMILES): CN(C(=O)Nc1ccc(Oc2ccccc2)cc1)C(Cc1ccccc1)c1ccccc1
InChIKey: HYZNDDWYTHIDIO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Inhibitory activity tested against Human Neuropeptide Y1 Receptor.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 422.53, ALogP 6.93, HBA 2, HBD 1, PSA 41.57, QED 0.35
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: UNTOMAYRJHGHHU-WBAJSIRJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 691.49, ALogP 8.33, HBA 7, HBD 1, PSA 83.19, QED 0.13
Compound (SMILES): CO/N=C(\CN(CCF)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(O)nc3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: NXAMGJRLSKEHIL-IBNRHXGOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 4.9 nM (pChEMBL 8.3100004196167)
Descriptors: MW 709.48, ALogP 8.28, HBA 7, HBD 1, PSA 83.19, QED 0.12
Compound (SMILES): CCn1c(=O)c2c(nc(/C=C/c3ccc(OC)c(C)c3OC)n2C)n(CC)c1=O
InChIKey: JZBGORFEKBLOPF-ZRDIBKRKSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Displacement of [3H]CHA from Adenosine A1 receptor of rat forebrain membranes (shielded from light)
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 398.46, ALogP 2.43, HBA 8, HBD 0, PSA 80.28, QED 0.64
Compound (SMILES): CO/N=C(\CN(C)C(=O)c1cc(Cl)cc(Cl)c1)[C@H](CCN1CCC(n2c(=O)n(CC(=O)OC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1
InChIKey: AXOFNMUYIHBQIG-HSMZZXILSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 749.52, ALogP 7.18, HBA 9, HBD 0, PSA 98.37, QED 0.09
Compound (SMILES): C(/C=C/c1ccccc1)=C\OCC1CCN(Cc2ccccc2)CC1
InChIKey: WJLATVOFFJQTEJ-BTSJBCBBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 333.48, ALogP 5.14, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): FC(F)(F)c1ccc(/C=C/COCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: DDIJOHSTGKDAKN-QPJJXVBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 4324 nM (pChEMBL 5.360000133514404)
Descriptors: MW 389.46, ALogP 5.65, HBA 2, HBD 0, PSA 12.47, QED 0.57
Compound (SMILES): Fc1ccc(/C=C/COCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: GDNADCXFLBULNM-QPJJXVBHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 2183 nM (pChEMBL 5.659999847412109)
Descriptors: MW 339.45, ALogP 4.77, HBA 2, HBD 0, PSA 12.47, QED 0.67
Compound (SMILES): c1ccc(CCCOCC2CCN(Cc3ccccc3)CC2)cc1
InChIKey: CSHFTPUNJFOMTD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 554 nM (pChEMBL 6.260000228881836)
Descriptors: MW 323.48, ALogP 4.55, HBA 2, HBD 0, PSA 12.47, QED 0.66
Compound (SMILES): Fc1ccc(C#CCOCCC2CCN(CCc3ccccc3)CC2)cc1
InChIKey: URDHIIFLGMSALF-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards Dopamine receptor D2 using [3H]spiperone as radioligand
Measurement: Ki = 1062 nM (pChEMBL 5.96999979019165)
Descriptors: MW 365.49, ALogP 4.54, HBA 2, HBD 0, PSA 12.47, QED 0.53
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(=O)NCCOC)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: AXBSORLKLUGMEI-OUADDPIDSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 806.62, ALogP 7.15, HBA 9, HBD 1, PSA 110.4, QED 0.07
Compound (SMILES): CCNC(=O)Cn1c(=O)n(C2CCN(CC[C@@H](/C(CN(CC)C(=O)c3cc(Cl)cc(Cl)c3)=N/OC)c3ccc(Cl)c(Cl)c3)CC2)c2ccccc21
InChIKey: XTUKHLMHDAVVDE-HAWKBGDOSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 776.59, ALogP 7.53, HBA 8, HBD 1, PSA 101.17, QED 0.11
Compound (SMILES): CCN(C/C(=N\OC)[C@H](CCN1CCC(n2c(=O)n(CC(N)=O)c3ccccc32)CC1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc(Cl)c1
InChIKey: LZETVSMMDKRIBU-UVIULGBXSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: Binding affinity against recombinant human tachykinin receptor 2 in CHO cells using [3H]-NKA as radioligand
Measurement: Ki = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 748.54, ALogP 6.88, HBA 8, HBD 1, PSA 115.16, QED 0.12
Compound (SMILES): Nc1nc(O)c2cc(N(C=O)Cc3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)ccc2n1
InChIKey: OYFOXROZYOPSDG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 467.44, ALogP 1.13, HBA 8, HBD 5, PSA 196.04, QED 0.27
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C=O)[C@@H](O)[C@H]1O
InChIKey: CWNMDMYGRVHXDR-KQYNXXCUSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 265.23, ALogP -1.77, HBA 9, HBD 3, PSA 136.38, QED 0.54
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2c(F)c(F)cc(F)c2F)cc1
InChIKey: VEJNSCPITNXOAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 398.36, ALogP 1.37, HBA 4, HBD 2, PSA 106.33, QED 0.59
Compound (SMILES): CN(Cc1ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc1)c1ccc2nc(N)nc(O)c2c1
InChIKey: PPQUHGJMVMCXPI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Homo sapiens
UniProt: P00374
Assay: Inhibitory activity against dihydrofolate reductase (DHFR) obtained from human WIL2 cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 453.46, ALogP 1.6, HBA 8, HBD 5, PSA 178.97, QED 0.32
Compound (SMILES): c1ccc(N2CCN(Cc3nc4ccccc4[nH]3)CC2)nc1
InChIKey: FRPJGTNLZNXQEX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Radioligand assay (DRD4.4)
Measurement: Ki = 63.6 nM (pChEMBL 7.199999809265137)
Descriptors: MW 293.37, ALogP 2.28, HBA 4, HBD 1, PSA 48.05, QED 0.8
Compound (SMILES): O=c1[nH]c2cc(Cl)c([N+](=O)[O-])cc2c(=O)n1O
InChIKey: IMEHGFVLYXZUAZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16790
Assay: Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins prior to testing by phenol red based stopped-flow CO2 hydration assay
Measurement: Ki = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 257.59, ALogP 0.49, HBA 6, HBD 2, PSA 118.23, QED 0.44
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)Cc1ccccc1)C(=O)c1nccs1
InChIKey: OKJSDNLDCTVRPM-YTCPBCGMSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin (IIa)
Measurement: IC50 = 11200 nM (pChEMBL 4.949999809265137)
Descriptors: MW 725.84, ALogP 2.81, HBA 8, HBD 6, PSA 196.23, QED 0.04
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)CC(=O)NCc2ccc(CNC(=O)CC(=O)NCc3ccc(NC(=N)N)cc3)cc2)cc1
InChIKey: MKHBQTSGUUXUPV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory potency against trypsin
Measurement: Ki = 73000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 600.68, ALogP 0.94, HBA 6, HBD 10, PSA 240.2, QED 0.07
Compound (SMILES): NS(=O)(=O)c1ccc(CCNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: HFBOFILREKLDAP-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 531.51, ALogP 2.66, HBA 5, HBD 3, PSA 135.43, QED 0.3
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
InChIKey: WDPUKCRMRKFUHN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 6100 nM (pChEMBL 5.210000038146973)
Descriptors: MW 517.48, ALogP 2.62, HBA 5, HBD 3, PSA 135.43, QED 0.33
Compound (SMILES): NS(=O)(=O)c1nnc(NC(=O)c2c(F)c(F)cc(F)c2F)s1
InChIKey: WIPFLAIFCHZLJT-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: In vitro inhibitory activity against human carbonic anhydrase I (hCAI)
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 356.28, ALogP 0.99, HBA 6, HBD 2, PSA 115.04, QED 0.48
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CN(C)C4=C(C)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DIHBUCQZXPYHIZ-YMYWZCFKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 400.61, ALogP 4.5, HBA 3, HBD 0, PSA 40.62, QED 0.7
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)O[C@@H]3CO[C@H]4[C@@H]3OC[C@H]4OC(=O)N3CCN(C(=O)NCc4ccc(NC(=N)N)cc4)CC3)CC2)cc1
InChIKey: SDKLWMXBZVGUHI-BIYDSLDMSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Compound was evaluated for its inhibitory potency against trypsin
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 750.82, ALogP 0.46, HBA 10, HBD 8, PSA 266.02, QED 0.14
Compound (SMILES): CCCCCCCCCCCCCCS(=O)(=O)NC(=O)Nc1c(C(C)C)cccc1C(C)C
InChIKey: YDIWBTHBSRYPDC-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibition of Acyl-CoA: Cholesterol Acyltransferase (ACAT) in intestinal microsomes of cholesterol fed rabbits
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 480.76, ALogP 8.09, HBA 3, HBD 2, PSA 75.27, QED 0.22
Compound (SMILES): CCN1CCc2cc3ccccc3n2CC1
InChIKey: IVJKWFBLKKLOKL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 214.31, ALogP 2.52, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): Clc1c2n(c3ccccc13)CCNCC2
InChIKey: UIEYJOPXJSOSFS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 220.7, ALogP 2.44, HBA 2, HBD 1, PSA 16.96, QED 0.72
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)NC(C1CCCCC1)C1CCCCC1
InChIKey: VDVNFOPJZDPHSZ-XXRHFDIKSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 494.76, ALogP 6.55, HBA 3, HBD 2, PSA 58.2, QED 0.47
Compound (SMILES): O=C(Nc1cccc(-c2ccccc2)c1)OC1CCCCC1
InChIKey: HHVUFQYJOSFTEH-UHFFFAOYSA-N
Target: Monoglyceride lipase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q8R431
Assay: Inhibition of Wistar rat MAGL using 2-monooleoyl[1,2,3-3H]glycerol as substrate
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 295.38, ALogP 5.23, HBA 2, HBD 1, PSA 38.33, QED 0.84
Compound (SMILES): CCCCCc1cccc(OC(=O)NC2CCCCC2)c1
InChIKey: WPPLZHKJDHDISE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 186.21 nM (pChEMBL 6.730000019073486)
Descriptors: MW 289.42, ALogP 4.84, HBA 2, HBD 1, PSA 38.33, QED 0.76
Compound (SMILES): O=C(O)Cc1ccccc1Nc1cc(Cl)ccc1Cl
InChIKey: JSJQNYIFLKCXRE-UHFFFAOYSA-N
Target: Interleukin-8 (SINGLE PROTEIN), Homo sapiens
UniProt: P10145
Assay: Inhibition of CXCL8-induced chemotaxis in human polymorphonuclear leukocyte pretreated for 15 mins measured after 4 hrs by cell migration assay
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 296.15, ALogP 4.36, HBA 2, HBD 2, PSA 49.33, QED 0.88
Compound (SMILES): Cc1c2n(c3ccccc13)CCNCC2
InChIKey: KLYUGHYJPCVJLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: Binding affinity against 5-hydroxytryptamine 2A receptor using [125I]DOI radioligand.
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 200.28, ALogP 2.1, HBA 2, HBD 1, PSA 16.96, QED 0.69
Compound (SMILES): Cc1ccc(OC(=O)NC2CCCCC2)cc1
InChIKey: JILNDALVSVRTPX-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 5370.32 nM (pChEMBL 5.269999980926514)
Descriptors: MW 233.31, ALogP 3.42, HBA 2, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(O)Cc1ccccc1Nc1c(Cl)cc(O)cc1Cl
InChIKey: KGVXVPRLBMWZLG-UHFFFAOYSA-N
Target: Calcium/calmodulin-dependent protein kinase type II subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UQM7
Assay: Inhibition of [3H]NCS-382 binding to CaMK2alpha (unknown origin)
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 312.15, ALogP 4.07, HBA 3, HBD 3, PSA 69.56, QED 0.74
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)CC1CCCCC1
InChIKey: QLJSQRVXMOGBQC-AIUGTSNISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 397.6, ALogP 5.44, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CNC4=C(Br)C(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: YOMGNBYFVXLGMB-WJNXFHOPSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 451.45, ALogP 4.49, HBA 3, HBD 1, PSA 49.41, QED 0.69
Compound (SMILES): CCCCCCN1CC2C(CC[C@@]3(C)C2CC[C@@H]3C(=O)N(CC)CC)[C@@]2(C)CCC(=O)C=C12
InChIKey: HUYMZYOBXNGSJR-VQWWMEOXSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 456.72, ALogP 6.06, HBA 3, HBD 0, PSA 40.62, QED 0.42
Compound (SMILES): CCCCCCCCCCCCn1nnc(C(C(=O)Nc2c(OC)cc(OC)cc2OC)c2ccccc2)n1
InChIKey: SYBRGUHLESAOBM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Inhibitory concentration against Acyl coenzyme A:cholesterol acyltransferase 1 from rabbit intestine
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 537.71, ALogP 6.39, HBA 8, HBD 1, PSA 100.39, QED 0.19
Compound (SMILES): O=C(NC1CCCCC1)Oc1cccc(-c2ccccc2)c1
InChIKey: KGKDDSYRBQOMLE-UHFFFAOYSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of FAAH in Wistar rat brain membranes using [3H]-anandamide as substrate preincubated for 10 mins followed by substrate addition measured after 4 mins by liquid scintillation counting method
Measurement: IC50 = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 295.38, ALogP 4.77, HBA 2, HBD 1, PSA 38.33, QED 0.89
Compound (SMILES): O=C(NC1CCCCC1)Oc1ccc(/C=C/c2ccccc2)cc1
InChIKey: ZIRRBYWLFVUSHK-VAWYXSNFSA-N
Target: Fatty-acid amide hydrolase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97612
Assay: Inhibition of [3H]anandamide binding to fatty acid amide hydrolase of rat brain membrane
Measurement: IC50 = 3311.31 nM (pChEMBL 5.480000019073486)
Descriptors: MW 321.42, ALogP 5.28, HBA 2, HBD 1, PSA 38.33, QED 0.78
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N1CCNCC1
InChIKey: VWNKOTRIVOSAHS-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 385.55, ALogP 2.33, HBA 4, HBD 2, PSA 61.44, QED 0.73
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCC1CCCCCC1
InChIKey: DNTCWAWUSRTGRU-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 5.754 nM (pChEMBL 8.239999771118164)
Descriptors: MW 308.51, ALogP 3.34, HBA 2, HBD 3, PSA 51.15, QED 0.28
Compound (SMILES): CCN(CC)C(=O)[C@H]1CCC2C3CCNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: JGGMMVXRXBIZQV-DCRVZYSOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 3.8 nM (pChEMBL 8.420000076293945)
Descriptors: MW 386.58, ALogP 4.16, HBA 3, HBD 1, PSA 49.41, QED 0.79
Compound (SMILES): N=C(NCCCCCN1CCCC1)NCC1CCCCC1
InChIKey: RBGVDMBCRCCVQD-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Sigma-1 binding assay was performed using [3H](+)-pentazocine to label sigma-1 binding sites, in guinea pig cerebral cortex
Measurement: Ki = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 294.49, ALogP 2.95, HBA 2, HBD 3, PSA 51.15, QED 0.37
Compound (SMILES): N=C(N)Nc1ccc(CNC(=O)N2CCN(C(=O)OCC34CCC(COC(=O)N5CCN(C(=O)NCc6ccc(NC(=N)N)cc6)CC5)(CC3)CC4)CC2)cc1
InChIKey: XLCNADMNCIGXSS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Compound was evaluated for its inhibitory potency against plasmin
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 774.93, ALogP 3.27, HBA 8, HBD 8, PSA 247.56, QED 0.13
Compound (SMILES): CC1=C2N(C)CC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC34CC5CC(CC(C5)C3)C4)[C@@]2(C)CCC1=O
InChIKey: DHYYASBDCUAKNN-VCCXQEJISA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 478.72, ALogP 5.72, HBA 3, HBD 1, PSA 49.41, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)N1CCSCC1
InChIKey: KIKFNUWTUDUUMM-PAJIOFOTSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibition of recombinant human 5-alpha reductase-2 at a concentration of 5 microL after pre-incubation for 10 minutes
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 402.6, ALogP 3.48, HBA 4, HBD 1, PSA 49.41, QED 0.73
Compound (SMILES): CC1=C2NCC3C(CC[C@@]4(C)C3CC[C@@H]4C(=O)NC34CC5CC(CC(C5)C3)C4)[C@@]2(C)CCC1=O
InChIKey: UYRALUALZCKFQB-JKMDSTEOSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: In vitro inhibitory activity against human type 2 5-alpha reductase
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 464.69, ALogP 5.38, HBA 3, HBD 2, PSA 58.2, QED 0.58