lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I
InChIKey: AAORACFZMYMFCG-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 419.3, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CCOc1ccc(C2=N[C@H]3C45CCN(C)C(Cc6ccc(OC)c(O)c64)[C@]54C=C[C@@]3(OC)[C@@]2(C)C4)cc1
InChIKey: UBHZAZPYIIUMET-GEVOMTDJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace [3H]U-69593 from Opioid receptor kappa 1 in hartley guinea pig brain membrane in the presence of 100 nM of U-69,593
Measurement: IC50 = 96.89 nM (pChEMBL 7.010000228881836)
Descriptors: MW 500.64, ALogP 4.52, HBA 6, HBD 1, PSA 63.52, QED 0.61
Compound (SMILES): COc1ccc(Cc2cnc(N)nc2N)cc1OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: IOXBFROQBBWJBD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 447.5, ALogP 2.7, HBA 8, HBD 2, PSA 133.66, QED 0.38
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNC2=O)cc1
InChIKey: YPBGZCLFPSBVFK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.42, HBA 4, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2=O)cc1
InChIKey: VLXLMPYSBVXLCX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 5.02, HBA 4, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCS1
InChIKey: ADGAJIWADBZGQI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 514.44, ALogP 5.43, HBA 6, HBD 2, PSA 86.69, QED 0.46
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCO1
InChIKey: ANDLTDXLDXVFIY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.37, ALogP 4.71, HBA 6, HBD 2, PSA 95.92, QED 0.51
Compound (SMILES): CN(CCN(C)C(=N)N)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UGACPOVJDYQPKA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 528.44, ALogP 4.15, HBA 5, HBD 4, PSA 127.44, QED 0.24
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCN1
InChIKey: LKRLIBXSIGYTGP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): COc1ccccc1Oc1c(NS(=O)(=O)c2ccc(C(C)(C)C)cc2)nc(C2CC2)nc1OCCCNS(=O)(=O)c1cccs1
InChIKey: BCRJIIJVFJJYRD-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 672.85, ALogP 6.06, HBA 10, HBD 2, PSA 145.81, QED 0.15
Compound (SMILES): CCS(=O)(=O)NCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: GWBCKOWLDKFIHO-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 591.71, ALogP 3.79, HBA 10, HBD 2, PSA 158.7, QED 0.26
Compound (SMILES): O=C(CCCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC1CCCN(CC2CCCCC2)C1
InChIKey: MVWIZZHMSROILD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M4
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 636.88, ALogP 5.83, HBA 4, HBD 3, PSA 90.54, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: ANUZJGPECUPHBW-YLKKEBHKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was measured using [3H]- DAGO against Opioid receptor mu 1 of rat brain
Measurement: Ki = 3224 nM (pChEMBL 5.489999771118164)
Descriptors: MW 796.92, ALogP -0.88, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCCCN1C(=O)c2ccccc2C1=O
InChIKey: QWQJKUZKWASFCJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 447.5, ALogP 2.7, HBA 8, HBD 2, PSA 133.66, QED 0.38
Compound (SMILES): C/N=C(/NC)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: OLGYOUAJYXOHRV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.53, HBA 4, HBD 3, PSA 98.72, QED 0.34
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)C(C)C)C(C)C
InChIKey: SVOHWMZXBFVEHY-DQDWUXFNSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease dimerization expressed in Escherichia coli Rosetta(DE3) using DABCYL-gamma-abu-Ser-Gln-Asn-Tyr-Pro-Ile-Val-Gln-EDANS as substrate by Zhang-Poorman kinetic analysis
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 983.26, ALogP 5.13, HBA 12, HBD 6, PSA 245.66, QED 0.04
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(O)CC2)cc1
InChIKey: ZFXIPUDGJMMPJY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): CC(=N)N(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: NOISQJMTOKEJSD-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 527.46, ALogP 5.25, HBA 5, HBD 3, PSA 101.42, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: SCAQEXMVOPQFKF-IDNAVRPDSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was measured using [3H]- DAGO against Opioid receptor mu 1 of rat brain
Measurement: Ki = 731 nM (pChEMBL 6.139999866485596)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1
InChIKey: FPPFXZVOJMZPIB-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Tested in vitro for inhibition of serine/threonine kinase Cdc2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 417.47, ALogP 2.33, HBA 7, HBD 3, PSA 115.29, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCCC2)cc1
InChIKey: NSLIMXNKWQGFHB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.4, ALogP 5.88, HBA 4, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNVTXUPCTQRIEV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 443.33, ALogP 4.95, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): Nc1nc2[nH]c(S)nc2c(=O)[nH]1
InChIKey: JHEKNTQSGTVPAO-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis in presence of ATP
Measurement: Kd = 12600 nM (pChEMBL 4.900000095367432)
Descriptors: MW 183.2, ALogP -0.48, HBA 5, HBD 4, PSA 100.45, QED 0.41
Compound (SMILES): O=[N+]([O-])c1ccccc1CCl
InChIKey: BXCBUWKTXLWPSB-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 171.58, ALogP 2.33, HBA 2, HBD 0, PSA 43.14, QED 0.39
Compound (SMILES): O=C1NC(=O)C(CCO)(c2ccc(Oc3ccccc3)cc2)C(=O)N1
InChIKey: FYEUWTVOOOULEH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of Matrix metalloprotease-1
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 340.34, ALogP 1.47, HBA 5, HBD 3, PSA 104.73, QED 0.71
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccccc32)CC1
InChIKey: JFLBTRDHDHTNGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 17.2 nM (pChEMBL 7.760000228881836)
Descriptors: MW 297.43, ALogP 3.16, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C/N=C(/N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZZWYWUIPVCUVLM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.38, ALogP 4.27, HBA 4, HBD 3, PSA 112.71, QED 0.36
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Inhibition of AChe (unknown origin) incubated for 0.25 hrs by DTNB-reagent based Ellman's method
Measurement: IC50 = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55
Compound (SMILES): CCCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: HQIPFADRUMZDIT-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 69.18 nM (pChEMBL 7.159999847412109)
Descriptors: MW 619.77, ALogP 4.57, HBA 10, HBD 2, PSA 158.7, QED 0.22
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: GABA A receptor alpha-2/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P47869
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha2beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 42.1 nM (pChEMBL 7.380000114440918)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNCC2)cc1
InChIKey: WBZWKNANAPPRNN-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.39, ALogP 4.3, HBA 5, HBD 3, PSA 86.36, QED 0.49
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-SHQCIBLASA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2)cc1
InChIKey: DZESXFZAOQEIBS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 469.37, ALogP 5.49, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(F)cc32)CC1
InChIKey: ZWZRVLJEYRUNHW-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 315.42, ALogP 3.29, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: HJNMOCAMMZEOBF-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 331.87, ALogP 3.81, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)N
InChIKey: RTAQWGSGYVZCLM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.35, ALogP 4.22, HBA 4, HBD 4, PSA 124.2, QED 0.32
Compound (SMILES): C[C@H](N)C(=O)NCC(=O)N[C@@H]1CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H]([C@@H](C)O)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](CCCCN)NC1=O
InChIKey: VVEJUSYNERNRME-XGFVQVCISA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Displacement of [125I]somatostatin from human SSTR5 expressed in CHO-K1 cell membranes after 120 mins
Measurement: Kd = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 1389.63
Compound (SMILES): CNc1ccc(S(N)(=O)=O)cc1
InChIKey: FJVAYUUWTJKKNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Ki value against human carbonic anhydrase I (hCA I)
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 186.24, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): O=C(CCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCC(=O)NCC1CCCN(CC2CCCCC2)C1
InChIKey: KUKJOLRCPDCJAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M4
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 650.91, ALogP 6.22, HBA 4, HBD 3, PSA 90.54, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCOCC2)cc1
InChIKey: MFXLFNUKBQSCAW-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.37, ALogP 4.73, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Compound was evaluated for inhibition of human F2 in an in vitro cell free assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.27, ALogP 2.97, HBA 3, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Agonist activity at wild type human D1R expressed in HEK293 cells assessed as effect on beta-arrestin2 recruitment by PRESTO-Tango beta-arrestin2 recruitment assay
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XUUKJPBPIUZXMS-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.43, ALogP 4.89, HBA 5, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SWZFTDYOTKYQHS-IHKRANBOSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 < 30 nM (pChEMBL 7.5229997634887695)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-OQHSHRKDSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIKey: IMHVAYCIQQZEOV-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 527.41, ALogP 5.19, HBA 5, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N
Target: Phosphatidylserine lipase ABHD16A (SINGLE PROTEIN), Homo sapiens
UniProt: O95870
Assay: Inhibition of recombinant BAT5 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: QWEVSVIZUBGYOE-HXUWFJFHSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 5.37, HBA 3, HBD 3, PSA 82.8, QED 0.42
Compound (SMILES): CNCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HVZQBAZMFIUZBO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 486.4, ALogP 4.54, HBA 5, HBD 3, PSA 86.36, QED 0.41
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: MAKSAWWTYOIXFZ-XZOQPEGZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Inhibitory activity was evaluated against human Endothelin B receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 537.66, ALogP 4.62, HBA 6, HBD 4, PSA 138.49, QED 0.3
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: YDDUXXXBYNOVBK-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 555.46, ALogP 5.67, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(F)cc1F
InChIKey: MTBMFGLKEXFYMH-HSZRJFAPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 441.49, ALogP 5.74, HBA 2, HBD 4, PSA 80.35, QED 0.2
Compound (SMILES): COc1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: FPROEWGCWWRFDP-XMMPIXPASA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki = 5010 nM (pChEMBL 5.300000190734863)
Descriptors: MW 435.53, ALogP 5.47, HBA 3, HBD 4, PSA 89.58, QED 0.2
Compound (SMILES): CCS(=O)(=O)NCCCOc1nc(C2CC2)nc(NS(=O)(=O)c2ccc(C(C)C)cn2)c1Oc1ccccc1OC
InChIKey: UPQGVXBBBKNPNZ-UHFFFAOYSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21451
Assay: In vitro inhibitory potency for preventing sarafotoxin S6c induced constriction of rat tracheal rings (ETB receptor)
Measurement: Kd = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 605.74, ALogP 4.18, HBA 10, HBD 2, PSA 158.7, QED 0.24
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1OCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: XQAWVWHATMFVDD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 520.62, ALogP 3.15, HBA 10, HBD 4, PSA 168.47, QED 0.18
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-UHMNGFMKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: The binding affinity was measured using [3H]- DAGO against Opioid receptor mu 1 of rat brain
Measurement: Ki = 4526 nM (pChEMBL 5.340000152587891)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: DCFDUOQEXJUDGR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 415.28, ALogP 4.35, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CN(CC(=O)O)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HYRCDHDYZCEOBC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 487.34, ALogP 4.41, HBA 5, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): COc1ccc(-n2nc(C#CC(C)N(O)C(C)=O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: LRGIPQJRKVRNOS-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibitory concentration against arachidonate 5-lipoxygenase
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 409.87, ALogP 4.18, HBA 5, HBD 1, PSA 67.59, QED 0.4
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)c1ccccc1
InChIKey: PBDCKQYPVQLECO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 532.43, ALogP 6.35, HBA 4, HBD 3, PSA 98.18, QED 0.19
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\CCc2cc(O)ccc21
InChIKey: VZCJCGYMMSXPBM-SSZFMOIBSA-N
Target: Coelenterazine h 2-monooxygenase (SINGLE PROTEIN), Renilla reniformis
UniProt: P27652
Assay: GSK_PKIS: Inhibition of Sea Pansy Luciferase (Data from PubChem: AID 652015) [NIH NCATS]
Measurement: AC50 = 20574.9 nM (pChEMBL 4.690000057220459)
Descriptors: MW 263.3, ALogP 3.2, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): CCOC(=O)CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GDKRARGNTXXOJO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 515.4, ALogP 4.89, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: JMEVASSKPVTRFP-HSZRJFAPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki = 6660 nM (pChEMBL 5.179999828338623)
Descriptors: MW 473.5, ALogP 6.48, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: YUKVIEGEWGDWPM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 457.36, ALogP 5.34, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WPXKFLHKZJEIDR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.39, ALogP 5.73, HBA 4, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: JZBDUKNRWKGIPH-HSZRJFAPSA-N
Target: Somatostatin receptor type 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P31391
Assay: Inhibition of human sst4 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 457.48, ALogP 5.94, HBA 2, HBD 4, PSA 85.6, QED 0.25
Compound (SMILES): Nc1ncc(OCc2c(Cl)cccc2Cl)c(N)n1
InChIKey: CUPZKSSPYUFLOD-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 5610 nM (pChEMBL 5.25)
Descriptors: MW 285.13, ALogP 2.53, HBA 5, HBD 2, PSA 87.05, QED 0.9
Compound (SMILES): CN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IZXOLASPDBAOGH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 473.36, ALogP 4.32, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C[n+]2ccccc2)cc1
InChIKey: URJLCNVNSLJDKB-UHFFFAOYSA-O
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 478.36, ALogP 5.23, HBA 3, HBD 2, PSA 74.97, QED 0.37
Compound (SMILES): Cc1[nH]c([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CCCCC2)nc1C(=O)O
InChIKey: QGQSORGTKDCUOS-PKTZIBPZSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 536.68, ALogP 4.35, HBA 5, HBD 5, PSA 141.14, QED 0.26
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
InChIKey: NVVUNCYOVFKRLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR gamma receptor
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 496.03, ALogP 7.29, HBA 5, HBD 1, PSA 72.56, QED 0.17
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: WLJNZVDCPSBLRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Displacement of [3H]PSB-13253 from human recombinant GPR35 exprssed in CHO cells by liquid scintillation counting analysis
Measurement: Ki = 11.5 nM (pChEMBL 7.940000057220459)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): Cc1ccc(S(=O)(=O)NCCCOc2ccc(COc3cnc(N)nc3N)cc2)cc1
InChIKey: ZOGFTOXCTNBHOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 443.53, ALogP 2.28, HBA 8, HBD 3, PSA 142.45, QED 0.41
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
InChIKey: FBXIHZSULWMHJY-UHFFFAOYSA-N
Target: Plasma kallikrein (SINGLE PROTEIN), Homo sapiens
UniProt: P03952
Assay: Inhibition of human kallikrein
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 568.87, ALogP 5.43, HBA 8, HBD 2, PSA 105.15, QED 0.39
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity towards human ESR1 in an in vitro cell free assay (CRO assay) measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 2.55, HBA 6, HBD 3, PSA 80.18, QED 0.72
Compound (SMILES): C[N+]1(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CCCC1
InChIKey: BIWNMAJWUHHCTH-UHFFFAOYSA-O
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.41, ALogP 5.63, HBA 3, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: RXXJCAFIVBRMFT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.41, ALogP 4.82, HBA 5, HBD 3, PSA 100.35, QED 0.45
Compound (SMILES): CCCCOc1ccc(OC(C)C(=O)N(C)O)cc1
InChIKey: ZLTDKEUJOSFLPJ-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Logarithmic value of inhibitory concentration against 5-lipoxygenase in rat basophilic leukemia cells (RBL-1)
Measurement: IC50 = 1288.25 nM (pChEMBL 5.889999866485596)
Descriptors: MW 267.32, ALogP 2.48, HBA 4, HBD 1, PSA 59, QED 0.47
Compound (SMILES): Cc1ccc(N2CCc3cc(O)ccc3C2(C)c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: OEUOOFPMSZOWIR-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Inhibitory concentration against estrogen receptor 2 using estrogen response element (ERE) assay.
Measurement: IC50 = 486 nM (pChEMBL 6.309999942779541)
Descriptors: MW 456.63, ALogP 5.89, HBA 4, HBD 1, PSA 35.94, QED 0.5
Compound (SMILES): COc1cc(COc2cnc(N)nc2N)ccc1OCCCNS(=O)(=O)c1ccc(C)cc1
InChIKey: HLQVBNCZKIUIKS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 473.56, ALogP 2.28, HBA 9, HBD 3, PSA 151.68, QED 0.36
Compound (SMILES): N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QTXVVWRWTOUXLI-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against tissue type plasminogen activator.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.66, HBA 5, HBD 3, PSA 107.41, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIKey: CEGMMABBTNUSIO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration against trypsin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.42, ALogP 4.66, HBA 5, HBD 3, PSA 131.25, QED 0.32
Compound (SMILES): O=C(N[C@@H]1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-QRIPLOBPSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-LFHRXCRSSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-RPLLCQBOSA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Homo sapiens
UniProt: P05129
Assay: Inhibition of protein kinase C gamma
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): C[N+](C)(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QQJRQLNVCYHBED-UHFFFAOYSA-O
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.37, ALogP 5.1, HBA 3, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-OAHLLOKOSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Half-maximal inhibition of [3H]-7-OH-DPAT binding to Dopamine receptor D3 in rat tissue homogenate
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): Cc1oc([C@@H](Cc2cn(C)c3ccccc23)NC(=O)[C@H](CC(C)C)NC(=O)NC2CC3CCC2C3)nc1C(=O)O
InChIKey: JIFWMMWFMUUHLH-MKGUMGSBSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Inhibitory activity was evaluated against ET- B Binding to Endothelin B receptor from porcine cerebellar membranes
Measurement: IC50 = 67000 nM (pChEMBL 4.170000076293945)
Descriptors: MW 549.67, ALogP 4.48, HBA 6, HBD 4, PSA 138.49, QED 0.29
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCN=C2S)cc1
InChIKey: TVYRWIQHXGCPIG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.41, ALogP 4.99, HBA 5, HBD 3, PSA 86.69, QED 0.42
Compound (SMILES): CC(=O)NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: KTYNKAIXVXBDAA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 472.33, ALogP 4.03, HBA 5, HBD 4, PSA 112.22, QED 0.39
Compound (SMILES): COc1cc(Cc2ccc(N)cc2N)cc(OC)c1OCCCNc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1
InChIKey: OKRDKXALZGYBKT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 0.74 nM (pChEMBL 9.130000114440918)
Descriptors: MW 562.69, ALogP 4.76, HBA 9, HBD 4, PSA 151.92, QED 0.14
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2Cc1ccccc1
InChIKey: XYKATAPFAYNVFX-OSIBBQKWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]GBR-12935 binding to the dopamine transporter.
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: RLPMXJWKLTTXDD-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 311.45, ALogP 3.46, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): Nc1ncc(Cc2ccc(Br)c3ccccc23)c(N)n1
InChIKey: WTVAMFYCBDVOJG-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 329.2, ALogP 3.15, HBA 4, HBD 2, PSA 77.82, QED 0.76
Compound (SMILES): CN1CCCN(C2=Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: FALNVJOEUBWZEU-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 345.9, ALogP 4.2, HBA 4, HBD 0, PSA 11.41, QED 0.77
Compound (SMILES): Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: GLNADSQYFUSGOU-UHFFFAOYSA-J
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): Nc1ncc(NCc2cccc(Cl)c2)c(N)n1
InChIKey: KJXRIQGSJNUHQP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Candida albicans
UniProt: P22906
Assay: Inhibitory activity against cell free dihydrofolate reductase (DHFR) from Escherichia coli
Measurement: IC50 = 2810 nM (pChEMBL 5.550000190734863)
Descriptors: MW 249.71, ALogP 1.91, HBA 5, HBD 3, PSA 89.85, QED 0.77
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I
InChIKey: AAORACFZMYMFCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 3162.3 nM (pChEMBL 5.5)
Descriptors: MW 419.3, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): CCOc1ccc(C2=N[C@H]3C45CCN(C)C(Cc6ccc(OC)c(O)c64)[C@]54C=C[C@@]3(OC)[C@@]2(C)C4)cc1
InChIKey: UBHZAZPYIIUMET-GEVOMTDJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was tested for its ability to displace bremazocine from Opioid receptor kappa 2 in hartley guinea pig brain membrane
Measurement: IC50 = 330.8 nM (pChEMBL 6.480000019073486)
Descriptors: MW 500.64, ALogP 4.52, HBA 6, HBD 1, PSA 63.52, QED 0.61
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNC2=O)cc1
InChIKey: YPBGZCLFPSBVFK-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.42, HBA 4, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2=O)cc1
InChIKey: VLXLMPYSBVXLCX-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 5.02, HBA 4, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCS1
InChIKey: ADGAJIWADBZGQI-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 514.44, ALogP 5.43, HBA 6, HBD 2, PSA 86.69, QED 0.46
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCO1
InChIKey: ANDLTDXLDXVFIY-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.37, ALogP 4.71, HBA 6, HBD 2, PSA 95.92, QED 0.51
Compound (SMILES): CN(CCN(C)C(=N)N)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UGACPOVJDYQPKA-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 528.44, ALogP 4.15, HBA 5, HBD 4, PSA 127.44, QED 0.24
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCN1
InChIKey: LKRLIBXSIGYTGP-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): O=C(CCCNC(=O)CNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCC1CCCN(CC2CCCCC2)C1
InChIKey: MVWIZZHMSROILD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M5
Measurement: Ki = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 636.88, ALogP 5.83, HBA 4, HBD 3, PSA 90.54, QED 0.14
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: ANUZJGPECUPHBW-YLKKEBHKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The binding affinity was measured using [3H]- U-69593 against Opioid receptor kappa 1 of rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 796.92, ALogP -0.88, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): C/N=C(/NC)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: OLGYOUAJYXOHRV-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.53, HBA 4, HBD 3, PSA 98.72, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(O)CC2)cc1
InChIKey: ZFXIPUDGJMMPJY-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): CC(=N)N(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: NOISQJMTOKEJSD-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 527.46, ALogP 5.25, HBA 5, HBD 3, PSA 101.42, QED 0.26
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: SCAQEXMVOPQFKF-IDNAVRPDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The binding affinity was measured using [3H]- U-69593 against Opioid receptor kappa 1 of rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 836.99, ALogP -0.18, HBA 10, HBD 10, PSA 301.24, QED 0.07
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1
InChIKey: FPPFXZVOJMZPIB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Tested for inhibition of protein tyrosine kinase c-Src phosphorylation in intact cells
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 417.47, ALogP 2.33, HBA 7, HBD 3, PSA 115.29, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCCC2)cc1
InChIKey: NSLIMXNKWQGFHB-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.4, ALogP 5.88, HBA 4, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNVTXUPCTQRIEV-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 443.33, ALogP 4.95, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): Nc1nc2[nH]c(S)nc2c(=O)[nH]1
InChIKey: JHEKNTQSGTVPAO-UHFFFAOYSA-N
Target: 2-amino-4-hydroxy-6-hydroxymethyldihydropteridin e pyrophosphokinase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: X5EH84
Assay: Binding affinity to Staphylococcus aureus recombinant HPPK by surface plasmon resonance analysis
Measurement: Kd = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 183.2, ALogP -0.48, HBA 5, HBD 4, PSA 100.45, QED 0.41
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccccc32)CC1
InChIKey: JFLBTRDHDHTNGX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: In vitro binding affinity towards Dopamine receptor D3 in Sf9 cell membranes using [3H]7-OH-DPAT as radioligand
Measurement: Ki = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 297.43, ALogP 3.16, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C/N=C(/N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZZWYWUIPVCUVLM-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.38, ALogP 4.27, HBA 4, HBD 3, PSA 112.71, QED 0.36
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-SFHVURJKSA-N
Target: Tyrosine-protein phosphatase non-receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18031
Assay: Inhibition of human recombinant PTP1B
Measurement: IC50 = 16400 nM (pChEMBL 4.789999961853027)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55