lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: SNCODYSDFYHLPQ-HYDYTQAJSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30082
Assay: Inhibition of [125I]glucagon binding towards Glucagon receptor
Measurement: IC50 = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 3420.77
Compound (SMILES): COc1ccc(CCN2CCC(NC(=O)C34CC5CC(CC(C5)C3)C4)C2)cc1
InChIKey: QMORGAOOYAIOHF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: The compound was evaluated for the ability to displace [3H]- 8-OH -DPAT from 5-hydroxytryptamine 1A receptor ( striata of male wistar rats)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 382.55, ALogP 3.64, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): CN1Cc2ccccc2[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIKey: WRNKIDLXXXIELU-IEBWSBKVSA-N
Target: DNA repair nuclease/redox regulator APEX1 (SINGLE PROTEIN), Homo sapiens
UniProt: P27695
Assay: PUBCHEM_BIOASSAY: Confirmation qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) [Related pubchem assays: 1705 (qHTS Validation Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1) ), 2324 (Probe Development Summary of Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1707 (Counterscreen for APE1 Inhibitors: Fluorescent Dye Displacement Validation Assay), 2517 (qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1)), 1708 (Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV)]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 274.37, ALogP 3.67, HBA 1, HBD 1, PSA 19.03, QED 0.66
Compound (SMILES): Cc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIKey: CQWCKQOYMCYQST-RZFJZAQRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 420.5, ALogP 5.94, HBA 3, HBD 1, PSA 38.05, QED 0.57
Compound (SMILES): COc1cc([C@H](O)[C@H]2CCCC3=Cc4c(cnn4-c4ccc(F)cc4)C[C@@]32C)ccc1F
InChIKey: HZLBUICASOGMHC-NYMACZPPSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Compound was tested for inhibitory activity towards human glucocorticoid receptor
Measurement: IC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 436.5, ALogP 5.64, HBA 4, HBD 1, PSA 47.28, QED 0.58
Compound (SMILES): Fc1cccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1
InChIKey: BFLKAUOLVHWXBF-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 161 nM (pChEMBL 6.789999961853027)
Descriptors: MW 496.47, ALogP 4.74, HBA 7, HBD 1, PSA 77.23, QED 0.25
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C(C)C)cc1C2=O
InChIKey: TZKIRJJIKYYFBT-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 343.4, ALogP 2.55, HBA 4, HBD 1, PSA 80.31, QED 0.78
Compound (SMILES): C[C@H](NC(=O)OCc1ccccc1)c1nc2cccc(F)c2c(=O)o1
InChIKey: GSCVVCDJDVPHGO-NSHDSACASA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 342.33, ALogP 3.31, HBA 5, HBD 1, PSA 81.43, QED 0.79
Compound (SMILES): CC1(C)[C@H]2C[C@H](C/C=C/CCCC(=O)O)[C@@H](NC(=O)c3csc4c3CCCC4)[C@@H]1C2
InChIKey: SVOYWFRIXKGEKC-XFVZBYQBSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 429.63, ALogP 5.61, HBA 3, HBD 2, PSA 66.4, QED 0.42
Compound (SMILES): Cc1scc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)c1-c1ccccc1
InChIKey: NHGAAGXKVQORKD-HKCPTGHJSA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 465.66, ALogP 6.71, HBA 3, HBD 2, PSA 66.4, QED 0.32
Compound (SMILES): CN(CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1)CC1CC1
InChIKey: HGOZULLDWRICPZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 456.63, ALogP 4.43, HBA 5, HBD 1, PSA 48.47, QED 0.67
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(=O)NCCN(C)C)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: OWMPZRRSGCUFHM-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 675.81, ALogP 5.28, HBA 9, HBD 3, PSA 148.07, QED 0.19
Compound (SMILES): COc1cc(C(=O)NS(=O)(=O)c2ccccc2C)ccc1Cc1cn(C(N)=O)c2ccc(NC(=O)OC3CCCC3)cc12
InChIKey: JZQZDEXLQOTCLI-UHFFFAOYSA-N
Target: Cysteinyl leukotriene receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q2NNR5
Assay: Binding affinity against leukotriene D4 receptor in [3H]LTD4 binding assay
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 604.68, ALogP 5.09, HBA 8, HBD 3, PSA 158.82, QED 0.25
Compound (SMILES): CCCCC(=O)N[C@H]1CC[C@H](CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: YSZMPEFYSDTWTK-RUCARUNLSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 429.61, ALogP 5.72, HBA 4, HBD 2, PSA 54.02, QED 0.59
Compound (SMILES): O=C(CN1CCCCC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: ZWVCAEVEKZEWBS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 456.63, ALogP 4.57, HBA 5, HBD 1, PSA 48.47, QED 0.72
Compound (SMILES): COC[C@@H]1CCCN1CC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: LRABQNQVQMNJAY-NRFANRHFSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 486.66, ALogP 4.2, HBA 6, HBD 1, PSA 57.7, QED 0.64
Compound (SMILES): COCCNCC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: WSBZBGJPWNFKNR-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 446.59, ALogP 3.32, HBA 6, HBD 2, PSA 66.49, QED 0.61
Compound (SMILES): COCCCNCC(=O)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: LSUURUVYLQJSHE-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 460.62, ALogP 3.71, HBA 6, HBD 2, PSA 66.49, QED 0.56
Compound (SMILES): O=C1Nc2ccc(F)c3c(OCCCO)cc(-c4ccc[nH]4)c1c23
InChIKey: DYRKHLOFLBMAGH-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 326.33, ALogP 3.3, HBA 3, HBD 3, PSA 74.35, QED 0.63
Compound (SMILES): O=C(N[C@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccc(Cl)cc1
InChIKey: XFDQFILRGZFZCE-SJLPKXTDSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 423.99, ALogP 3.93, HBA 4, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): O=C1Nc2ccc(F)c3c(OCCO)cc(-c4ccc[nH]4)c1c23
InChIKey: UPPMBTMATLNYOX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 312.3, ALogP 2.91, HBA 3, HBD 3, PSA 74.35, QED 0.69
Compound (SMILES): O=C1C=CC(=O)c2ncccc21
InChIKey: NVJSPQCVDHGYRE-UHFFFAOYSA-N
Target: M-phase inducer phosphatase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30305
Assay: Inhibitory activity against recombinant human cell division cycle 25B
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 159.14, ALogP 1.02, HBA 3, HBD 0, PSA 47.03, QED 0.57
Compound (SMILES): C/C=C1\C2C=C(C)C[C@]1(N)c1ccc(O)nc1C2(C)C
InChIKey: GOFZQPREDCMUON-SVVPGJMFSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Dissociation constant for the inhibition of fetal bovine serum acetylcholinesterase was determined..
Measurement: Ki = 16.7 nM (pChEMBL 7.78000020980835)
Descriptors: MW 270.38, ALogP 3.14, HBA 3, HBD 2, PSA 59.14, QED 0.71
Compound (SMILES): NS(=O)(=O)c1cc2c(s1)SCC(=O)N2
InChIKey: JVEASHNXBHDCCD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Tested for ability to inhibit human erythrocyte carbonic-anhydrase-II- (HCA II) catalyzed carbon dioxide hydration
Measurement: IC50 = 12.8 nM (pChEMBL 7.889999866485596)
Descriptors: MW 250.33, ALogP 0.44, HBA 5, HBD 2, PSA 89.26, QED 0.76
Compound (SMILES): CCCOc1ccc(S(=O)(=O)N2CC[C@@H](N(C)C)C2)cc1-c1nc(O)c2c(Cl)nc3nn(Cc4ccc(OC)cc4)cc3c2n1
InChIKey: LKRDLYGCRSZOTL-HXUWFJFHSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition of PDE5 from human platelets
Measurement: IC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 652.18, ALogP 4.57, HBA 11, HBD 1, PSA 135.8, QED 0.21
Compound (SMILES): COc1ccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)cc1
InChIKey: FFQZYEPKHCOUMB-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 829 nM (pChEMBL 6.079999923706055)
Descriptors: MW 508.5, ALogP 4.61, HBA 8, HBD 1, PSA 86.46, QED 0.29
Compound (SMILES): CC(C)c1ccc2c(c1)C(=O)c1ccc(C(N)=O)cc1S2(=O)=O
InChIKey: QCUWRLUAQBVJPN-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 329.38, ALogP 2.29, HBA 4, HBD 1, PSA 94.3, QED 0.78
Compound (SMILES): C[C@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(OC(=O)CCC(=O)O)C(=O)CCl
InChIKey: RYQHJJAIVWOEGT-NFVMQEMRSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Competitive displacement of [3H]dexamethasone from glucocorticoid receptor of rat liver cytosol
Measurement: IC50 > 150 nM (pChEMBL 6.823999881744385)
Descriptors: MW 510.99, ALogP 3.56, HBA 6, HBD 2, PSA 117.97, QED 0.41
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(N(CC)Cc2ccccc2)c(N)c1
InChIKey: ITZSAFGRQAPRFX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase(DHFR)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 362.48, ALogP 3.48, HBA 6, HBD 3, PSA 107.08, QED 0.58
Compound (SMILES): O=C(CNCC1CC1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: OQKJWWIZEXVZPT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 442.6, ALogP 4.09, HBA 5, HBD 2, PSA 57.26, QED 0.68
Compound (SMILES): COc1cc(C(=O)N[C@@H]2[C@@H](C/C=C/CCCC(=O)O)C[C@H]3C[C@@H]2C3(C)C)cs1
InChIKey: DJWHZRFVZXTSBD-AKPWRGIASA-N
Target: Prostaglandin D2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q13258
Assay: Prostaglandin D2 receptor antagonist activity, evaluated by inhibition of [3H]PGD-2 binding to human platelet membranes
Measurement: IC50 = 520 nM (pChEMBL 6.28000020980835)
Descriptors: MW 405.56, ALogP 4.74, HBA 4, HBD 2, PSA 75.63, QED 0.46
Compound (SMILES): O=C(CNCC1CCCO1)N1CCC(CNc2nc3c(s2)CCCc2ccc(F)cc2-3)CC1
InChIKey: IEOQZHNKRYICKA-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: Q15761
Assay: In vitro binding affinity against human neuropeptide Y5 receptor
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 472.63, ALogP 3.86, HBA 6, HBD 2, PSA 66.49, QED 0.64
Compound (SMILES): Cc1c(CNc2ccc(Cl)c(Cl)c2)cnc2nc(N)nc(N)c12
InChIKey: DCPBQWMARMWVCT-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Mycobacterium avium
UniProt: O30463
Assay: Antimycobacterial activity against Mycobacterium avium complex dihydrofolate reductase (MAC DHFR)
Measurement: IC50 = 0.92 nM (pChEMBL 9.039999961853027)
Descriptors: MW 349.23, ALogP 3.42, HBA 6, HBD 3, PSA 102.74, QED 0.67
Compound (SMILES): CC1CCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCC(C)CC5)cc4nc3c2)CC1
InChIKey: BQDBDQOPOGFTHF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 1350 nM (pChEMBL 5.869999885559082)
Descriptors: MW 515.7, ALogP 5.51, HBA 5, HBD 2, PSA 77.57, QED 0.39
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIKey: QOOAWHXXULEAFC-RTBURBONSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 403.57, ALogP 3.59, HBA 4, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): O=[N+]([O-])[C@H]1C(c2ccccc2Br)CCN(Cc2cccnc2)[C@@H]1c1ccc(O)c(O)c1
InChIKey: NMYPTUIZBNECAG-ZPUYXXQXSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 484.35, ALogP 4.63, HBA 6, HBD 2, PSA 99.73, QED 0.31
Compound (SMILES): CCC(NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: NODHTDVWAVGANT-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 183 nM (pChEMBL 6.739999771118164)
Descriptors: MW 506.53, ALogP 5.55, HBA 7, HBD 1, PSA 77.23, QED 0.28
Compound (SMILES): CC(=O)NCCNC(=O)c1ccc2c(c1)Oc1ccccc1S2(=O)=O
InChIKey: IZDZYVPNMRYRAX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 360.39, ALogP 1.49, HBA 5, HBD 2, PSA 101.57, QED 0.69
Compound (SMILES): Cc1cccc(C2CC(=O)N(Cc3cccnc3)[C@H](c3ccc(O)cc3)[C@H]2[N+](=O)[O-])c1
InChIKey: MKAMQGNYEYHIKP-RSOKHERMSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 417.47, ALogP 4, HBA 5, HBD 1, PSA 96.57, QED 0.5
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)cc2)N1Cc1cccnc1
InChIKey: PHQUSKHDKPDYRN-XDQLBQEWSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 482.33, ALogP 4.45, HBA 5, HBD 1, PSA 96.57, QED 0.43
Compound (SMILES): CCc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: CXQSEWLYRHCWRQ-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 280.3, ALogP 4.1, HBA 1, HBD 2, PSA 44.89, QED 0.73
Compound (SMILES): Cc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: PHJMZSOICSKGSN-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 376 nM (pChEMBL 6.420000076293945)
Descriptors: MW 266.27, ALogP 3.85, HBA 1, HBD 2, PSA 44.89, QED 0.69
Compound (SMILES): CNC(=O)c1ccc2c(c1)S(=O)(=O)c1ccc(C(C)O)cc1C2=O
InChIKey: PTQYLTDBJLSMRH-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 345.38, ALogP 1.48, HBA 5, HBD 2, PSA 100.54, QED 0.73
Compound (SMILES): CCOC(=O)CCCC(=O)O[C@]1(C(=O)CCl)[C@@H](C)CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC21C
InChIKey: OLGIWXISMDCNKB-JYJGEGPXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Competitive displacement of [3H]dexamethasone from glucocorticoid receptor of rat liver cytosol
Measurement: IC50 = 9.68 nM (pChEMBL 8.010000228881836)
Descriptors: MW 553.07, ALogP 4.43, HBA 7, HBD 1, PSA 106.97, QED 0.35
Compound (SMILES): CN1C(=S)C(CCCC(=O)O)c2ccccc21
InChIKey: QHJCJUXULVYEKC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.34, ALogP 2.8, HBA 2, HBD 1, PSA 40.54, QED 0.83
Compound (SMILES): CNC(=O)c1ccc2c(=O)c3ccccc3sc2c1
InChIKey: SYKUYKPKEFJHSE-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 269.32, ALogP 2.77, HBA 3, HBD 1, PSA 46.17, QED 0.69
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)c2ccccc21
InChIKey: DRIRMYPZOAOUPR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 244.27, ALogP 2.06, HBA 3, HBD 0, PSA 51.21, QED 0.61
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccc(F)cc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: IVFIQYQKZVVEMA-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 2500.35 nM (pChEMBL 5.599999904632568)
Descriptors: MW 515.09, ALogP 6.15, HBA 3, HBD 0, PSA 40.62, QED 0.34
Compound (SMILES): CN(C[C@@H](CCN1CCC(c2ccc(Cl)cc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: SDFMZFWORWTSHN-RUZDIDTESA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 250.03 nM (pChEMBL 6.599999904632568)
Descriptors: MW 531.55, ALogP 6.67, HBA 3, HBD 0, PSA 40.62, QED 0.31
Compound (SMILES): O=C1c2ccc([N+](=O)[O-])cc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: CBACROBVDLICEW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 500.53, ALogP 2.76, HBA 9, HBD 0, PSA 135.97, QED 0.27
Compound (SMILES): CC1CCCN(CCC(=O)Nc2ccc3cc4ccc(NC(=O)CCN5CCCC(C)C5)cc4nc3c2)C1
InChIKey: JGEGKUSUCAFTEW-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 515.7, ALogP 5.51, HBA 5, HBD 2, PSA 77.57, QED 0.39
Compound (SMILES): CCCCNc1ccc(-c2c(N)nc(N)nc2CC)cc1N
InChIKey: KMMQGMSHFNRJFK-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 300.41, ALogP 2.66, HBA 6, HBD 4, PSA 115.87, QED 0.48
Compound (SMILES): O=C(N[C@@H](CSCc1ccccc1)C(=O)O)[C@@H](CS)Cc1ccccc1
InChIKey: QHBXTFDXKVCACS-MSOLQXFVSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 389.54, ALogP 3.28, HBA 4, HBD 3, PSA 66.4, QED 0.55
Compound (SMILES): CC1CCCCN1CCC(=O)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCC4C)cc3nc2c1
InChIKey: AFTOIBDEHJTNKF-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 515.7, ALogP 5.79, HBA 5, HBD 2, PSA 77.57, QED 0.37
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CC(=O)Nc1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: NMYAJBAKQIGAGY-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 552.14, ALogP 5.51, HBA 4, HBD 1, PSA 69.72, QED 0.4
Compound (SMILES): C[C@@H](NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: IVJMPNWKSHRNIF-QGZVFWFLSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 492.51, ALogP 5.16, HBA 7, HBD 1, PSA 77.23, QED 0.32
Compound (SMILES): C[C@H](NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIKey: IVJMPNWKSHRNIF-KRWDZBQOSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 492.51, ALogP 5.16, HBA 7, HBD 1, PSA 77.23, QED 0.32
Compound (SMILES): O=C(CCN1CCCCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCCCC4)cc3nc2c1
InChIKey: MSWYQCALXGGGBX-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Ability to inhibit human telomerase in a modified cell-free TRAP assay using extracts from A2780 cell line
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 515.7, ALogP 5.8, HBA 5, HBD 2, PSA 77.57, QED 0.37
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCCCN)c([N+](=O)[O-])c1
InChIKey: JVKOZUZJGHNRLN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 331.38, ALogP 1.54, HBA 8, HBD 4, PSA 159.01, QED 0.34
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCCN)c([N+](=O)[O-])c1
InChIKey: XYSUDZRZSXTBRQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 2600 nM (pChEMBL 5.579999923706055)
Descriptors: MW 317.35, ALogP 1.15, HBA 8, HBD 4, PSA 159.01, QED 0.46
Compound (SMILES): O=C1Nc2ccc(F)c3ccc(-c4ccc[nH]4)c1c23
InChIKey: ABXYGMKNQJBBKL-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 252.25, ALogP 3.54, HBA 1, HBD 2, PSA 44.89, QED 0.68
Compound (SMILES): COC(=O)CCCC1C(=S)N(C)c2ccccc21
InChIKey: ZPVGVRHNQYXYDD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 263.36, ALogP 2.89, HBA 3, HBD 0, PSA 29.54, QED 0.62
Compound (SMILES): COC(=O)CCCC1C(S)=Nc2ccccc21
InChIKey: BEJWMUKDOQNVDX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 249.34, ALogP 3.09, HBA 3, HBD 1, PSA 38.66, QED 0.66
Compound (SMILES): O=C(O)CCCC1C(S)=Nc2ccccc21
InChIKey: OKZLZNFBUWVBMP-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 235.31, ALogP 3, HBA 2, HBD 2, PSA 49.66, QED 0.79
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C(N)=O)cc1
InChIKey: WUYBWDYTDUSLCR-RBUKOAKNSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 402.59, ALogP 2.99, HBA 4, HBD 3, PSA 72.19, QED 0.54
Compound (SMILES): CC(C)(C)c1ccc(SCC(=O)NCC(=O)NCC2C3CCC(O3)C2C/C=C/CCCC(=O)O)cc1
InChIKey: SXRHQCGRCCCGEY-GQCTYLIASA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined from the inhibition of [3H]-SQ 29,548 binding to Thromboxane A2 receptor in human platelet membranes.
Measurement: Kd = 4.2 nM (pChEMBL 8.380000114440918)
Descriptors: MW 516.7, ALogP 4.3, HBA 5, HBD 3, PSA 104.73, QED 0.21
Compound (SMILES): C[C@H]1CC2C3CCC4=CC(=O)C=CC4(C)[C@@]3(F)[C@@H](O)CC2(C)[C@@]1(OC(=O)CCC(=O)OC(C)(C)C)C(=O)CCl
InChIKey: ATRIUXCDTABZSH-GJIXVOHXSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P06536
Assay: Competitive displacement of [3H]dexamethasone from glucocorticoid receptor of rat liver cytosol
Measurement: IC50 = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 567.09, ALogP 4.82, HBA 7, HBD 1, PSA 106.97, QED 0.36
Compound (SMILES): CCN(CC)CCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: KYEOZKUGBAEJRO-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 294 nM (pChEMBL 6.53000020980835)
Descriptors: MW 366.44, ALogP 4.29, HBA 3, HBD 3, PSA 60.16, QED 0.58
Compound (SMILES): Cc1ccc2oc(=O)n(C3CCN(CCCCN4C(=O)c5ccccc5S4(=O)=O)CC3)c2c1
InChIKey: SSVDRIUIQGHMLI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 136 nM (pChEMBL 6.869999885559082)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): Cc1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: DPYCKGUROJUFMM-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 644 nM (pChEMBL 6.190000057220459)
Descriptors: MW 469.56, ALogP 3.16, HBA 7, HBD 0, PSA 92.83, QED 0.52
Compound (SMILES): Cc1cccc(CCNCc2cccc(COc3nn4c(C(F)(F)F)nnc4c4ccccc34)n2)c1
InChIKey: RYMZIKAFQDOIJA-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha2 delta-1 subunit of voltage-gated calcium channel in human.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 492.51, ALogP 4.91, HBA 7, HBD 1, PSA 77.23, QED 0.31
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCCN)c(N)c1
InChIKey: NXZDYOZXGWJTOW-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 287.37, ALogP 0.82, HBA 7, HBD 5, PSA 141.89, QED 0.51
Compound (SMILES): N#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1O2
InChIKey: ZRVIDGPXDANAJK-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 257.27, ALogP 2.5, HBA 4, HBD 0, PSA 67.16, QED 0.62
Compound (SMILES): COC(=O)CC1C(=S)N(C)c2ccccc21
InChIKey: ATODTYDJXOAVQA-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 235.31, ALogP 2.11, HBA 3, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): CN1C(=S)C(CCC(=O)O)c2ccccc21
InChIKey: LBALNCFWTZTSFW-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-stimulated EGFR tyrosine kinase activity using plasma membrane vesicles shed from cultured human A431 carcinoma cells
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 235.31, ALogP 2.41, HBA 2, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)CNC(=O)c1ccccc12)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: YCWXLGCHCDRVJP-XMMPIXPASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Inhibition of [125I]-MIP-1 alpha binding to human CCR5 receptor expressed in Chinese hamster ovary (CHO) cells
Measurement: IC50 = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 552.14, ALogP 4.91, HBA 4, HBD 1, PSA 69.72, QED 0.43
Compound (SMILES): CN(C[C@@H](CCN1CCC(CCc2ccccc2)CC1)c1cccc(Cl)c1)S(=O)(=O)c1ccccc1
InChIKey: GILLIBKHPUQVNU-MUUNZHRXSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 599.79 nM (pChEMBL 6.21999979019165)
Descriptors: MW 525.16, ALogP 6.48, HBA 3, HBD 0, PSA 40.62, QED 0.29
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCCc2ccccc2)c(N)c1
InChIKey: DMDNMAABUKEJRX-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 348.45, ALogP 3.11, HBA 6, HBD 4, PSA 115.87, QED 0.51
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NC(C)c2ccccc2)c(N)c1
InChIKey: YXWLSKAOHGRNML-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 348.45, ALogP 3.63, HBA 6, HBD 4, PSA 115.87, QED 0.52
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NCc2ccccc2)c(N)c1
InChIKey: HRZMZEQIHYROKP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 334.43, ALogP 3.06, HBA 6, HBD 4, PSA 115.87, QED 0.53
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIKey: QOOAWHXXULEAFC-RBUKOAKNSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 403.57, ALogP 3.59, HBA 4, HBD 3, PSA 66.4, QED 0.53
Compound (SMILES): COc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccccc2)C(=O)O)cc1
InChIKey: USBOCZIRMRDNKY-PKOBYXMFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Ttested for its inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 419.57, ALogP 3.29, HBA 5, HBD 3, PSA 75.63, QED 0.49
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(N)=O)cc1
InChIKey: WUYBWDYTDUSLCR-RTBURBONSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: In vitro inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 402.59, ALogP 2.99, HBA 4, HBD 3, PSA 72.19, QED 0.54
Compound (SMILES): C[C@H]1CC(c2c[nH]c3cc(F)ccc23)CCN1CCC1OCCc2cc(C(N)=O)ccc21
InChIKey: ZEJSMIRALRRUAZ-YSIXZZNSSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 435.54, ALogP 4.68, HBA 3, HBD 2, PSA 71.35, QED 0.61
Compound (SMILES): O=C(O)CCC/C=C/CC1C2CCC(O2)C1CNC(=O)CNC(=O)CCCC1CCCCC1
InChIKey: FROYJQAZOBNQDJ-LZCJLJQNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Binding affinity was determined from the inhibition of [3H]-SQ 29,548 binding to Thromboxane A2 receptor in human platelet membranes.
Measurement: Kd = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 462.63, ALogP 3.96, HBA 4, HBD 3, PSA 104.73, QED 0.27
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC(C)C)c(OC)c3)c2cc1OC
InChIKey: UFAWFNLKKMDVPJ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 399.45, ALogP 4.2, HBA 8, HBD 1, PSA 83.96, QED 0.6
Compound (SMILES): NCCCNc1cc(-c2ccc[nH]2)c2c3c(ccc(F)c13)NC2=O
InChIKey: GUQGKTHAOXNYHX-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 48 nM (pChEMBL 7.320000171661377)
Descriptors: MW 324.36, ALogP 3.3, HBA 3, HBD 4, PSA 82.94, QED 0.54
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(NC2CCCCC2)c(N)c1
InChIKey: ZHCQOLSKKNJNFV-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q920D2
Assay: In vitro inhibitory concentration against rat liver dihydrofolate reductase
Measurement: IC50 > 25000 nM (pChEMBL 4.6020002365112305)
Descriptors: MW 326.45, ALogP 3.2, HBA 6, HBD 4, PSA 115.87, QED 0.64
Compound (SMILES): O=C1c2ccccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: ZZNMPZNCGBNJBR-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 455.54, ALogP 2.86, HBA 7, HBD 0, PSA 92.83, QED 0.53
Compound (SMILES): CSc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIKey: KHJYNVTVGUJKET-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 194 nM (pChEMBL 6.710000038146973)
Descriptors: MW 456.58, ALogP 4.31, HBA 8, HBD 1, PSA 77.23, QED 0.26
Compound (SMILES): O=C(CCN1CCCC1)Nc1ccc2cc3ccc(NC(=O)CCN4CCCC4)cc3nc2c1
InChIKey: WQSTTZVZUNIDBE-UHFFFAOYSA-N
Target: Telomerase reverse transcriptase (SINGLE PROTEIN), Homo sapiens
UniProt: O14746
Assay: Inhibitory activity against human telomerase
Measurement: EC50 = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 459.59, ALogP 4.24, HBA 5, HBD 2, PSA 77.57, QED 0.49
Compound (SMILES): N#Cc1ccc2c(c1)Sc1ccccc1O2
InChIKey: SEQQECSHITUZQZ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: Inhibition of Monoamine oxidase A (MAO A) in rat brain.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 225.27, ALogP 3.82, HBA 3, HBD 0, PSA 33.02, QED 0.58
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CC[C@H]3CC[C@@](O)(Cc4ccccc4)C(=O)N32)cc1
InChIKey: PVTGBPNXHBYAJX-MZLICYQSSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Concentration required for 50 percent inhibition of Prothrombin
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 420.51, ALogP 1.71, HBA 4, HBD 4, PSA 119.51, QED 0.42
Compound (SMILES): C[C@]12CC[C@H](O)CC1=CCC1C2CC[C@@]2(C)C1CC[C@@H]2c1ccncc1
InChIKey: XAAZZZPPMNDFEH-GOVWGFSTSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 351.53, ALogP 5.49, HBA 2, HBD 1, PSA 33.12, QED 0.68
Compound (SMILES): C[C@]12CCC3C(CC[C@H]4CC(=O)CC[C@]34C)C1CC=C2c1cccnc1
InChIKey: FKNZCFYWNHCQGE-DCNGBQHVSA-N
Target: Steroid 17-alpha-hydroxylase/17,20 lyase (SINGLE PROTEIN), Homo sapiens
UniProt: P05093
Assay: Ability to inhibit the C17,20-lyase enzyme by 50% using 17-alpha-hydroxyprogesterone as substrate.
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 349.52, ALogP 5.69, HBA 2, HBD 0, PSA 29.96, QED 0.65
Compound (SMILES): O=C1c2cc([N+](=O)[O-])ccc2S(=O)(=O)N1CCCCN1CCC(n2c(=O)oc3ccccc32)CC1
InChIKey: GSTGFHBCLUCUEI-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 351 nM (pChEMBL 6.460000038146973)
Descriptors: MW 500.53, ALogP 2.76, HBA 9, HBD 0, PSA 135.97, QED 0.27
Compound (SMILES): C[C@]1(c2c[nH]cn2)CCNC1
InChIKey: IWYDLANZDWJXHU-QMMMGPOBSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 151.21, ALogP 0.66, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): C[C@H]1C[C@H](c2c[nH]cn2)CN1
InChIKey: CEAXLMXSIPYCJN-BQBZGAKWSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 151.21, ALogP 0.88, HBA 2, HBD 2, PSA 40.71, QED 0.63
Compound (SMILES): C[C@@H]1CNC[C@H]1c1c[nH]cn1
InChIKey: KTEPQLOOQDLKHF-RNFRBKRXSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Inhibition of [3H]N-alpha-methylhistamine binding to guinea pig brain Histamine H3 receptor
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 151.21, ALogP 0.73, HBA 2, HBD 2, PSA 40.71, QED 0.62
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCN(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: DPSICFWUAYTGRW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 422.5, ALogP 3.23, HBA 4, HBD 2, PSA 74.59, QED 0.66
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2c[nH]c3cc(F)ccc23)C1
InChIKey: ASDKFOKSFQKONG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 407.49, ALogP 3.9, HBA 3, HBD 2, PSA 71.35, QED 0.67
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CCC(c2c[nH]c3cc(F)ccc23)CC1
InChIKey: NCCVKLHAWCZIET-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 421.52, ALogP 4.29, HBA 3, HBD 2, PSA 71.35, QED 0.65
Compound (SMILES): Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccccc2)C(=O)O)cc1C
InChIKey: VYTTUYRKQJLJKH-WOJBJXKFSA-N
Target: Neprilysin (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P08049
Assay: Ttested for its inhibitory activity against neutral endopeptidase (NEP)
Measurement: IC50 = 370 nM (pChEMBL 6.429999828338623)
Descriptors: MW 417.6, ALogP 3.89, HBA 4, HBD 3, PSA 66.4, QED 0.51
Compound (SMILES): N#Cc1cccc2c(C3=CCN(CCC4OCCc5cc(C(N)=O)ccc54)CC3)c[nH]c12
InChIKey: PPSMJBTUSUDLMF-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 426.52, ALogP 3.93, HBA 4, HBD 2, PSA 95.14, QED 0.65
Compound (SMILES): O=C1c2ccccc2C(=O)N1CCCCN1CCC(n2c(O)nc3ccccc32)CC1
InChIKey: RZJPYZWXIJSYFQ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 418.5, ALogP 3.46, HBA 6, HBD 1, PSA 78.67, QED 0.49
Compound (SMILES): CCc1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIKey: DDMYNHBVPCPEHU-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 438.54, ALogP 4.15, HBA 7, HBD 1, PSA 77.23, QED 0.35
Compound (SMILES): Nc1cc([C@@H]2[C@@H]([N+](=O)[O-])C(c3ccccc3Br)CC(=O)N2Cc2cccnc2)ccc1O
InChIKey: VANNPPSFENWDML-FCRIIEAOSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 = 97 nM (pChEMBL 7.010000228881836)
Descriptors: MW 497.35, ALogP 4.03, HBA 6, HBD 2, PSA 122.59, QED 0.24
Compound (SMILES): O=C1CC(c2ccccc2Br)[C@H]([N+](=O)[O-])[C@@H](c2ccc(O)c(CO)c2)N1Cc1cccnc1
InChIKey: SSSXDIKTCGARGT-XRVPCZGUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 512.36, ALogP 3.94, HBA 6, HBD 2, PSA 116.8, QED 0.38
Compound (SMILES): COc1ccc([C@@H]2[C@@H]([N+](=O)[O-])C(c3ccccc3Br)CC(=O)N2Cc2cccnc2)cc1
InChIKey: SGISYNKRKGFZQU-LZCZEWEUSA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Bos taurus
UniProt: P29702
Assay: Inhibition of bovine brain farnesyltransferase (FTase) farnesylation of viral K-Ras
Measurement: IC50 > 1200 nM (pChEMBL 5.921000003814697)
Descriptors: MW 496.36, ALogP 4.76, HBA 5, HBD 0, PSA 85.57, QED 0.36
Compound (SMILES): COC(=O)c1ccc2c(c1)oc(=O)n2C1CCN(CCCCN2C(=O)c3ccccc3S2(=O)=O)CC1
InChIKey: JWKSOUFQGFGEKE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Ability to displace beta ([125I]-iodo-4-hydroxyphenyl) ethylamino methyl tetralone from human cloned Alpha-1d adrenergic receptor stably expressed in HEK cells.
Measurement: Ki = 3429 nM (pChEMBL 5.460000038146973)
Descriptors: MW 513.57, ALogP 2.64, HBA 9, HBD 0, PSA 119.13, QED 0.35
Compound (SMILES): CC(NC(=O)OCc1ccccc1)C(=O)Nc1ccc2c(=O)oc([C@H](C)NC(=O)OCc3ccccc3)nc2c1
InChIKey: NINVEUMXBFJIFQ-GGYWPGCISA-N
Target: Capsid scaffolding protein (SINGLE PROTEIN), Herpes simplex virus (type 1 / strain 17)
UniProt: P10210
Assay: Inhibitory activity against herpes simplex type 1 protease (HSV-1 pr).
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 544.56, ALogP 4.43, HBA 8, HBD 3, PSA 148.86, QED 0.28
Compound (SMILES): CCCCCCCCCCCCOc1c(OC)cc(Nc2c(C#N)cnc3cc(OC)c(OC)cc23)cc1OC
InChIKey: DQJRUAUOHVDMMZ-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of c-src tyrosine kinase.
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 549.71, ALogP 8.18, HBA 8, HBD 1, PSA 94.86, QED 0.16
Compound (SMILES): NC(=O)c1ccc2c(c1)CCOC2CCN1CC=C(c2c[nH]c3cc(Cl)ccc23)CC1
InChIKey: BGSCMPXCMQXFNP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1D (SINGLE PROTEIN), Homo sapiens
UniProt: P28221
Assay: Binding affinity towards human 5-hydroxytryptamine 1D receptor in L-M(tk-) cells using [3H]GR-125743 as radioligand
Measurement: Ki = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 435.96, ALogP 4.71, HBA 3, HBD 2, PSA 71.35, QED 0.61
Compound (SMILES): O=C1Nc2ccc(F)c3c(NCCO)cc(-c4ccc[nH]4)c1c23
InChIKey: SWDWTTRSGVDCKP-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P24941
Assay: In vitro inhibition of Cyclin-dependent kinase 2
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 311.32, ALogP 2.94, HBA 3, HBD 4, PSA 77.15, QED 0.6
Compound (SMILES): FC(F)(F)c1nnc2c3ccccc3c(OCc3cccc(CNCCc4ccccc4)n3)nn12
InChIKey: HRGMZILFVYLNFG-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity against alpha-2 delta-1 subunit of voltage gated subunit of Ca+2 channel in human
Measurement: IC50 = 72 nM (pChEMBL 7.139999866485596)
Descriptors: MW 478.48, ALogP 4.6, HBA 7, HBD 1, PSA 77.23, QED 0.33