lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN1CCC(C#N)(c2ccc(F)cc2)CC1.Cl
InChIKey: ARCQPYKYHNUIAO-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of [3H]paroxetine binding to rat serotonin transporter
Measurement: Ki = 10100 nM (pChEMBL 5)
Descriptors: MW 218.27, ALogP 2.31, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CCc1nnc2n1CCN(C(=O)C[C@H](N)Cc1ccc(F)c(F)c1)C2.Cl
InChIKey: UAPIDVVUZTYESO-UTONKHPSSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibitory concentration was measured against dipeptidylpeptidase IV
Measurement: IC50 = 231 nM (pChEMBL 6.639999866485596)
Descriptors: MW 349.39, ALogP 1.42, HBA 5, HBD 1, PSA 77.04, QED 0.89
Compound (SMILES): CNc1cncc(NC)c1CN.Cl.Cl
InChIKey: RBGPLCZQGWZUFE-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 166.23, ALogP 0.62, HBA 4, HBD 3, PSA 62.97, QED 0.62
Compound (SMILES): CNc1cncc(N(C)C)c1CN.Cl.Cl
InChIKey: NPIWMZMSLNICMI-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 180.25, ALogP 0.65, HBA 4, HBD 2, PSA 54.18, QED 0.72
Compound (SMILES): Br.COc1ccc(C2CN3CCC[C@H]3c3ccccc32)cc1OC
InChIKey: RAXSRZNGWGREMZ-SZOUEMSFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 71.9 nM (pChEMBL 7.139999866485596)
Descriptors: MW 309.41, ALogP 3.99, HBA 3, HBD 0, PSA 21.7, QED 0.86
Compound (SMILES): CCn1cnc2c(Nc3cccc(C#N)c3)nc(NCCN)nc21.Cl
InChIKey: AMZPODGJHRHDDA-UHFFFAOYSA-N
Target: Cyclin-dependent kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06493
Assay: Inhibitory activity against cyclin-dependent kinase 1 (CDK1) was determined
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 322.38, ALogP 1.83, HBA 8, HBD 3, PSA 117.47, QED 0.63
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1C(=O)CCC1C(=O)O.Cl
InChIKey: DPGZZLUGZDFPTR-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 390.44, ALogP 1.13, HBA 6, HBD 2, PSA 113.01, QED 0.61
Compound (SMILES): COc1ccc2c(c1)CCCC2CCCN1CCC(C)CC1.Cl
InChIKey: MMDUVDJKSIREAV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.78 nM (pChEMBL 8.75)
Descriptors: MW 301.47, ALogP 4.63, HBA 2, HBD 0, PSA 12.47, QED 0.79
Compound (SMILES): CCNc1ccccc1CN.Cl.Cl
InChIKey: WNZJIZYJNVGMDC-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to Diamine oxidase of porcine kidney
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 150.22, ALogP 1.58, HBA 2, HBD 2, PSA 38.05, QED 0.69
Compound (SMILES): CNc1cnccc1CN.Cl.Cl
InChIKey: HMMQZJUGTQTCQX-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 137.19, ALogP 0.58, HBA 3, HBD 2, PSA 50.94, QED 0.63
Compound (SMILES): Cl.Cl.O=C(NN1CCCCC1)c1nc(-c2ccc(Cl)cc2)n(-c2ccc(Cl)cc2Cl)n1
InChIKey: AAUVSTPYMIQTNV-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: In vitro displacement of CP-55940 binding to human CB1 receptor expressed in CHO cells
Measurement: Ki = 382 nM (pChEMBL 6.420000076293945)
Descriptors: MW 450.76, ALogP 5.03, HBA 5, HBD 1, PSA 63.05, QED 0.61
Compound (SMILES): Cc1cc(Cn2cnc3c2CC(C(=O)O)N(C(=O)C(c2ccccc2)c2ccccc2)C3)ccc1N.Cl
InChIKey: OKJCYGACPJRUNC-UHFFFAOYSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity against angiotensin II AT-2 receptor
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 480.57, ALogP 3.99, HBA 5, HBD 2, PSA 101.45, QED 0.41
Compound (SMILES): CN(C)CCC1(c2ccc(Cl)cc2)Cc2ccccc2C(=O)O1.Cl
InChIKey: AJPGLOWFIBOGMH-UHFFFAOYSA-N
Target: Urotensin-2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKP6
Assay: Potency against human Urotensin 2 receptor
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 329.83, ALogP 3.9, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc2c(CCCCN3CCCC[C@H]3C)cccc2c1.Cl
InChIKey: YSRBSCDOOOUVDH-UNTBIKODSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.43 nM (pChEMBL 8.850000381469727)
Descriptors: MW 311.47, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCCC1.O
InChIKey: AQWFDUWRTSQUPU-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 205.3, ALogP 2.28, HBA 3, HBD 2, PSA 50.94, QED 0.8
Compound (SMILES): COc1ccc2c(CCCCN3CCCCC3)cccc2c1.Cl
InChIKey: UGIUEUGZYKQXMB-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 1.14 nM (pChEMBL 8.9399995803833)
Descriptors: MW 297.44, ALogP 4.66, HBA 2, HBD 0, PSA 12.47, QED 0.72
Compound (SMILES): CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1.Cl
InChIKey: PGYPOBZJRVSMDS-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity against mu-opiate receptor (human) using [3H]DAMGO radioligand
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 477.05, ALogP 5.09, HBA 3, HBD 1, PSA 43.78, QED 0.52
Compound (SMILES): CCOC(=O)c1cccc(NC(=O)N2CCCN2C(=O)[C@@H](N)C(C)CC)c1.Cl
InChIKey: DLJXDHGNAZXTGR-GPPWNDLUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 8800 nM (pChEMBL 5.059999942779541)
Descriptors: MW 376.46, ALogP 2.22, HBA 5, HBD 2, PSA 104.97, QED 0.74
Compound (SMILES): CCC1=CC2Cc3nc4ccccc4c(NCCCCCCCCNc4c5c(nc6ccccc46)CCCC5)c3C(C1)C2.Cl.Cl
InChIKey: ARWDKHHKHXSVPM-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Bos taurus
UniProt: P23795
Assay: Inhibitory concentration against Acetylcholinesterase from bovine erythrocytes
Measurement: IC50 = 2.19 nM (pChEMBL 8.65999984741211)
Descriptors: MW 572.84, ALogP 9.91, HBA 4, HBD 2, PSA 49.84, QED 0.13
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCSC1.Cl
InChIKey: JCZWDVHZZQTPCQ-MTICXXPYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 202.32, ALogP 0.89, HBA 3, HBD 1, PSA 46.33, QED 0.74
Compound (SMILES): CN1CCC(C#N)(c2ccc(Cl)c(Cl)c2)CC1.Cl
InChIKey: QLVWLIGBNWWDHD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 2670 nM (pChEMBL 5.570000171661377)
Descriptors: MW 269.17, ALogP 3.48, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): Br.Cc1ccc(C(=O)Cn2c3c(sc2=N)CCCC3)cc1
InChIKey: HAGVCKULCLQGRF-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of CYP1B1 in TCDD-exposed human MCF-7 cells using ethoxyresorufin as substrate after 20 mins in presence of NADPH by Lineweaver-Burk linear regression plot analysis
Measurement: Ki = 4.38 nM (pChEMBL 8.359999656677246)
Descriptors: MW 286.4, ALogP 3.1, HBA 4, HBD 1, PSA 45.85, QED 0.87
Compound (SMILES): Cc1ccc(C2(C#N)CCN(C)CC2)cc1.Cl
InChIKey: FDTOBXDUUWLUJO-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 41800 nM (pChEMBL 4.380000114440918)
Descriptors: MW 214.31, ALogP 2.48, HBA 2, HBD 0, PSA 27.03, QED 0.72
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc([N+](=O)[O-])c(F)c1.Cl
InChIKey: CSXPLMMBAQRIAY-LSWXMUKNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 367.38, ALogP 2.09, HBA 5, HBD 2, PSA 121.81, QED 0.61
Compound (SMILES): CN1CCC(C#N)(c2ccc(I)cc2)CC1.Cl
InChIKey: CDVZPIYMZFFYNG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 8340 nM (pChEMBL 5.079999923706055)
Descriptors: MW 326.18, ALogP 2.78, HBA 2, HBD 0, PSA 27.03, QED 0.74
Compound (SMILES): CCOC(=O)C1(c2ccc(I)cc2)CCN(C)CC1.Cl
InChIKey: VOHMHZQXWNJQGG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 3250 nM (pChEMBL 5.489999771118164)
Descriptors: MW 373.23, ALogP 2.82, HBA 3, HBD 0, PSA 29.54, QED 0.6
Compound (SMILES): CN1CCC(C#N)(c2ccc3ccccc3c2)CC1.Cl
InChIKey: BGOHVVNAGKBHOC-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 2360 nM (pChEMBL 5.630000114440918)
Descriptors: MW 250.34, ALogP 3.33, HBA 2, HBD 0, PSA 27.03, QED 0.78
Compound (SMILES): Cl.Cl.NCc1c(OCCCCO)cncc1OCCCCO
InChIKey: IUFAYMZNYIQLKY-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 284.36, ALogP 0.84, HBA 6, HBD 3, PSA 97.83, QED 0.52
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc(C#N)cc1.Cl
InChIKey: DDHGKXYVAJCNNA-GNFRJPFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 329.4, ALogP 1.91, HBA 4, HBD 2, PSA 102.46, QED 0.88
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc(C(F)(F)F)cc1.Cl
InChIKey: QDSZJQDZOXXULJ-WKRKBMNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 25000 nM (pChEMBL 4.599999904632568)
Descriptors: MW 372.39, ALogP 3.06, HBA 3, HBD 2, PSA 78.67, QED 0.85
Compound (SMILES): Cl.Cl.NCc1c(OCCO)cncc1OCCO.O.O.O
InChIKey: NFFQLGUHXNBJHN-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 228.25, ALogP -0.72, HBA 6, HBD 3, PSA 97.83, QED 0.57
Compound (SMILES): Br.C/N=c1/nc(-c2ccccc2)n(-c2ccccc2)s1
InChIKey: YJYGOWVFDGULLL-YFKNTREVSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 267.36, ALogP 3.13, HBA 4, HBD 0, PSA 30.18, QED 0.7
Compound (SMILES): Cl.Cl.NCc1ccncc1N(C1CCCC1)C1CCCC1
InChIKey: DKIRVLAKYJAOJV-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 259.4, ALogP 3.23, HBA 3, HBD 1, PSA 42.15, QED 0.9
Compound (SMILES): CCOc1cncc(OCc2ccccc2)c1CN.Cl.Cl
InChIKey: JCSJFSZOTOXJJH-UHFFFAOYSA-N
Target: Amine oxidase [copper-containing] 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16853
Assay: Inhibition of benzylamine binding to Benzylamine oxidase of porcine serum
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 258.32, ALogP 2.52, HBA 4, HBD 1, PSA 57.37, QED 0.86
Compound (SMILES): CCOC(=O)C1(c2ccc3ccccc3c2)CCN(C)CC1.Cl
InChIKey: RRHSRKHOKBKDRY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]WIN-35428 binding to rat dopamine transporter
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 297.4, ALogP 3.37, HBA 3, HBD 0, PSA 29.54, QED 0.81
Compound (SMILES): Cl.Cl.NCc1ccncc1N
InChIKey: HREWBDQQRCHSNJ-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 123.16, ALogP 0.12, HBA 3, HBD 2, PSA 64.93, QED 0.56
Compound (SMILES): COc1ccc2c(CCCCN3CCCC[C@@H]3C)cccc2c1.Cl
InChIKey: YSRBSCDOOOUVDH-LMOVPXPDSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60492
Assay: Displacement of [3H](+)-pentazocine from sigma 1 receptor in guinea pig brain membranes
Measurement: Ki = 0.5 nM (pChEMBL 9.300000190734863)
Descriptors: MW 311.47, ALogP 5.05, HBA 2, HBD 0, PSA 12.47, QED 0.69
Compound (SMILES): Br.c1ccc(/N=c2/nc(-c3ccccc3)n(-c3ccccc3)s2)cc1
InChIKey: VNOTVCHVYQVXGB-CFRCJOIHSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of human recombinant GSK3beta after 30 mins by luminescence assay in presence of ATP
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 329.43, ALogP 4.83, HBA 4, HBD 0, PSA 30.18, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1.Cl.Cl.Cl
InChIKey: QDUDBLVWOSYWID-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Inhibitory constant was determined against 5-hydroxytryptamine 1A receptor using 1.2 nM [3H]8-OH-DPAT
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 422.57, ALogP 3.83, HBA 5, HBD 0, PSA 48.91, QED 0.68
Compound (SMILES): CC(C)Nc1cncc(N(C)C(C)C)c1CN.Cl.Cl
InChIKey: GVOMUCQQJILKJG-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 236.36, ALogP 2.21, HBA 4, HBD 2, PSA 54.18, QED 0.82
Compound (SMILES): CCCNc1cncc(N(C)CCC)c1CN.Cl.Cl
InChIKey: AOPHNCKCZULMHY-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 236.36, ALogP 2.21, HBA 4, HBD 2, PSA 54.18, QED 0.76
Compound (SMILES): CN(C)Cc1nccn1-c1ccc(NC(=O)c2cc(C(F)(F)F)nn2-c2ccc3onc(N)c3c2)c(F)c1.Cl
InChIKey: CASCTHHMARGRLB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Binding affinity against human Coagulation factor Xa
Measurement: Ki = 0.19 nM (pChEMBL 9.720000267028809)
Descriptors: MW 528.47, ALogP 4.25, HBA 9, HBD 2, PSA 120.03, QED 0.32
Compound (SMILES): Cl.Cl.NCc1ccncc1NC1CCCCCC1.O
InChIKey: MJNVPXPGPUYYAL-UHFFFAOYSA-N
Target: Diamine oxidase [copper-containing] (SINGLE PROTEIN), Homo sapiens
UniProt: P19801
Assay: Inhibition of putrescine binding to against Diamine oxidase of porcine kidney
Measurement: IC50 = 18000 nM (pChEMBL 4.75)
Descriptors: MW 219.33, ALogP 2.68, HBA 3, HBD 2, PSA 50.94, QED 0.77
Compound (SMILES): CCOC(=O)C1(COc2ccc3c(c2)CN(C(=N)N)CC3)CCN(c2ccncc2)CC1.Cl.Cl
InChIKey: IAYDKZSOMLVHLH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 437.54, ALogP 2.56, HBA 6, HBD 2, PSA 104.77, QED 0.41
Compound (SMILES): CN(C)c1nc(NC[C@H]2CC[C@H](CNS(=O)(=O)c3ccc(Br)cc3OC(F)(F)F)CC2)nc2ccccc12.Cl
InChIKey: SMEDDEAAKQVMQD-BHQIMSFRSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibitory activity against human CA-MCH-R1 (Melanin-concentrating hormone receptor 1) by using [125I](Phe13,Tyr19)MCH as radioligand expressed in HEK293 cells
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 616.5, ALogP 5.55, HBA 7, HBD 2, PSA 96.45, QED 0.33
Compound (SMILES): CN1CCN(CCCCN2C(=O)CN(/N=C/c3ccc(-c4ccc(Cl)cc4)o3)C2=O)CC1.Cl
InChIKey: XTINZQHESFQVNE-SRTPWMEPSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Inhibition of human voltage-gated potassium channel subunit Kv11.1 (ERG K+ channel) in open state
Measurement: IC50 = 562.34 nM (pChEMBL 6.25)
Descriptors: MW 457.96, ALogP 3.23, HBA 6, HBD 0, PSA 72.6, QED 0.35
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: CVNNLHRUVOMHBM-WKRKBMNRSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 349.39, ALogP 1.95, HBA 5, HBD 2, PSA 121.81, QED 0.62
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(c4ccncc4)CC3)cc2C1
InChIKey: CFKGZGWGWOWCPG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 365.48, ALogP 2.63, HBA 4, HBD 2, PSA 78.47, QED 0.64
Compound (SMILES): Cl.Nc1ccc(S(=O)(=O)c2ccc(N3CCNCC3)c3ccccc23)cc1
InChIKey: RUFZODXYDCUFTD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 367.47, ALogP 2.66, HBA 5, HBD 2, PSA 75.43, QED 0.7
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)OCc1ccccc1.Cl
InChIKey: OJDLMXHXVBNAAN-LDCKTULKSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 23300 nM (pChEMBL 4.630000114440918)
Descriptors: MW 319.4, ALogP 2.15, HBA 4, HBD 1, PSA 75.87, QED 0.9
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1cccc(C#N)c1.Cl
InChIKey: DGYRMEAVXALYIA-GNFRJPFZSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 4040 nM (pChEMBL 5.389999866485596)
Descriptors: MW 329.4, ALogP 1.91, HBA 4, HBD 2, PSA 102.46, QED 0.88
Compound (SMILES): CCc1cc(N2CCNCC2)c2ccccc2c1.Cl
InChIKey: GOMNXLXFFKWMSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 240.35, ALogP 2.81, HBA 2, HBD 1, PSA 15.27, QED 0.87
Compound (SMILES): CCOC(=O)c1ccc(NC(=O)N2CCCN2C(=O)[C@@H](N)C(C)CC)cc1.Cl
InChIKey: OGADYASKXSQGGO-GPPWNDLUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 376.46, ALogP 2.22, HBA 5, HBD 2, PSA 104.97, QED 0.74
Compound (SMILES): Cl.c1ccc(-c2cc(N3CCNCC3)c3ccccc3c2)cc1
InChIKey: KWMRGHVKZYUHCO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 9.3 nM (pChEMBL 8.029999732971191)
Descriptors: MW 288.39, ALogP 3.92, HBA 2, HBD 1, PSA 15.27, QED 0.77
Compound (SMILES): CCC(C)[C@H](N)C(=O)N1CCCN1C(=O)Nc1ccc(Cl)c(Cl)c1.Cl
InChIKey: XHYLHZDBNYPMEP-LSWXMUKNSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14740
Assay: Inhibitory activity against dipeptidyl peptidase IV (DP-IV)
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 373.28, ALogP 3.35, HBA 3, HBD 2, PSA 78.67, QED 0.85
Compound (SMILES): Cl.O=S(=O)(c1ccc(NO)cc1)c1cccc2ccccc12
InChIKey: UAAJWIJNULRNKP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against 5 Hydroxy tryptamine 6 receptor
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 299.35, ALogP 3.47, HBA 4, HBD 2, PSA 66.4, QED 0.73
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(c4ccncc4CCC(=O)O)CC3)cc2C1
InChIKey: XSMQIGZOPCQFLS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 437.54, ALogP 2.65, HBA 5, HBD 3, PSA 115.77, QED 0.45
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCN(c4ccnc5ccccc45)CC3)cc2C1
InChIKey: MGWOVKXWMIMIBW-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 415.54, ALogP 3.78, HBA 4, HBD 2, PSA 78.47, QED 0.5
Compound (SMILES): COC(=O)c1cnccc1N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1.Cl.Cl
InChIKey: PDNJEVSFZIYETH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 423.52, ALogP 2.42, HBA 6, HBD 2, PSA 104.77, QED 0.43
Compound (SMILES): CC(=N)N1CCC(COc2ccc3c(c2)CN(C(=N)N)CC3)CC1.Cl.Cl
InChIKey: HVMSTNYSKOMFAU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 329.45, ALogP 2.03, HBA 3, HBD 3, PSA 89.43, QED 0.58
Compound (SMILES): CC[C@H](N)C(=O)NC1CC[C@H]2CC[C@@H](C(=O)NC(c3ccccc3)c3ccccc3)N2C1=O.Cl
InChIKey: XGSQFDHJEDMJSD-ZVRLEYIRSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 448.57, ALogP 2.27, HBA 4, HBD 3, PSA 104.53, QED 0.6
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCC3CCNCC3)cc2C1
InChIKey: FENKNPDJPYKGGF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 288.4, ALogP 1.32, HBA 3, HBD 3, PSA 74.37, QED 0.58
Compound (SMILES): Cl.NCc1c(Cl)ccc(NC(=O)Nc2ccccc2Br)c1O
InChIKey: RRTPXQMDDQMPQL-UHFFFAOYSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Concentration required to inhibit [125I]IL-8 binding towards C-X-C chemokine receptor type 2 of human expressed in CHO cells
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 370.63, ALogP 3.91, HBA 3, HBD 4, PSA 87.38, QED 0.62
Compound (SMILES): C[C@H](N)C(=O)NC1CC[C@H]2CC[C@@H](C(=O)NCCc3ccccc3)N2C1=O.Cl
InChIKey: OQFZQPNBPHXFAT-QQXZSIEOSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki = 22400 nM (pChEMBL 4.650000095367432)
Descriptors: MW 372.47, ALogP 0.33, HBA 4, HBD 3, PSA 104.53, QED 0.67
Compound (SMILES): C[C@H](N)C(=O)NC1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O.Cl
InChIKey: SMAWNRQIAFHAFP-KARZCSHWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki = 4470 nM (pChEMBL 5.349999904632568)
Descriptors: MW 358.44, ALogP 0.29, HBA 4, HBD 3, PSA 104.53, QED 0.7
Compound (SMILES): Cl.O=C(O)CC(NC(=O)CCC(=O)Nc1ccc2c(c1)CNC2)c1ccccc1
InChIKey: RBABMOJRGASPSQ-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of human platelet aggregation in platelet rich plasma
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 381.43, ALogP 2.34, HBA 4, HBD 4, PSA 107.53, QED 0.56
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NC(C)(C)c3ccccc3)C(=O)c3ccc(C(=O)O)cc3)cc2)CC1.Cl.Cl
InChIKey: WEOZBADKPQNMKE-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 728.85, ALogP 5.76, HBA 8, HBD 5, PSA 190.72, QED 0.08
Compound (SMILES): Cl.Cl.N=C(N)c1ccc2c(c1)nc(CN(C(=O)c1ccc(C(=O)O)cc1)c1ccc(OC3CCN(C(=N)N)CC3)cc1)n2CC(=O)NC1CCCCC1
InChIKey: KRKMEPGURXBMCF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 693.81, ALogP 4.05, HBA 8, HBD 6, PSA 216.74, QED 0.1
Compound (SMILES): CC(=N)N1CC[C@H](Oc2ccc(CCc3cc4cc(C(=N)N)ccc4o3)cc2)C1.Cl.Cl
InChIKey: JKVUNAKTVYQRSE-FGJQBABTSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 390.49, ALogP 3.95, HBA 4, HBD 3, PSA 99.33, QED 0.44
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NC3CCCCC3)cc2)CC1.Cl.Cl
InChIKey: QCXJHSYNNSAJHT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 545.69, ALogP 4.19, HBA 7, HBD 4, PSA 142.34, QED 0.23
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NC3CCCCC3)C(=O)c3ccc(C(=O)O)cc3)cc2)CC1.Cl.Cl
InChIKey: DPDGOTYOBVVPNU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 692.82, ALogP 5.15, HBA 8, HBD 5, PSA 190.72, QED 0.11
Compound (SMILES): Cl.Cl.N=C(N)c1ccc(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NC3CCCCC3)C(=O)c3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: NEAXXQWRKJZOQP-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 686.77, ALogP 5.39, HBA 8, HBD 6, PSA 213.5, QED 0.07
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NCc3ccccc3)cc2)CC1.Cl.Cl
InChIKey: KBMUOPJLVMVJBG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 553.67, ALogP 4.06, HBA 7, HBD 4, PSA 142.34, QED 0.17
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(OCc3nc4cc(C(=N)N)ccc4n3CC(=O)NC(C)c3ccccc3)cc2)CC1.Cl.Cl
InChIKey: UPPONXCYQUDFJB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 567.69, ALogP 4.62, HBA 7, HBD 4, PSA 142.34, QED 0.16
Compound (SMILES): Cl.O=C(CN1C2CCC1CC(O)(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: HMPWYYVAHHGPJR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 1231 nM (pChEMBL 5.909999847412109)
Descriptors: MW 373.86, ALogP 4.18, HBA 3, HBD 1, PSA 40.54, QED 0.82
Compound (SMILES): COc1ccc(C(C#N)(CCCNC2CCN(CCOc3ccccc3)CC2)C(C)C)cc1OC.Cl
InChIKey: VXTXKVWJAGJIOZ-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 479.67, ALogP 5.03, HBA 6, HBD 1, PSA 66.75, QED 0.41
Compound (SMILES): Cl.O=C(CCCN1C2CCC1CC(c1ccc(Cl)cc1)C2)c1ccc(F)cc1
InChIKey: DDAJLSNWYGLLBX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 189.8 nM (pChEMBL 6.71999979019165)
Descriptors: MW 385.91, ALogP 5.85, HBA 2, HBD 0, PSA 20.31, QED 0.58
Compound (SMILES): Cl.NC1Cc2ccc(S(N)(=O)=O)cc2C1
InChIKey: BWTNITRRXJVYSN-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Binding affinity towards human cloned carbonic anhydrase I
Measurement: Ki = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 212.27, ALogP -0.24, HBA 3, HBD 2, PSA 86.18, QED 0.67
Compound (SMILES): Cl.OC1(c2ccc(Cl)cc2)CC2CCC(C1)N2Cc1ccc(F)cc1
InChIKey: GPXAEWNZUAWATD-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 345.85, ALogP 4.49, HBA 2, HBD 1, PSA 23.47, QED 0.89
Compound (SMILES): CC(COc1ccccc1)NC(C)C(O)c1ccc(O)cc1.Cl
InChIKey: QVPSGVSNYPRFAS-UHFFFAOYSA-N
Target: Hypoxia-inducible factor 1-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q16665
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Hypoxia Response Element Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 915 ]
Measurement: Potency = 125.9 nM (pChEMBL 6.900000095367432)
Descriptors: MW 301.39, ALogP 2.87, HBA 4, HBD 3, PSA 61.72, QED 0.74
Compound (SMILES): CC(=N)N1CCC(Oc2ccc(N(Cc3nc4cc(C(=N)N)ccc4n3CC(=O)NCc3ccc(Cl)c(Cl)c3)C(=O)c3ccc(C(=O)O)cc3)cc2)CC1.Cl.Cl
InChIKey: XLABARMQUASCLF-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 769.69, ALogP 6.33, HBA 8, HBD 5, PSA 190.72, QED 0.07
Compound (SMILES): CCC[C@H](N)C(=O)NC1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O.Cl
InChIKey: MWGRAQXIYXRWIR-TVRAVYJDSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 386.5, ALogP 1.07, HBA 4, HBD 3, PSA 104.53, QED 0.65
Compound (SMILES): Cl.O=C(O)CCNC(=O)CCC(=O)Nc1ccc2c(c1)CNC2
InChIKey: YOZDIPFCRSIQFR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: In vitro inhibition of human platelet aggregation in platelet rich plasma
Measurement: IC50 = 2750 nM (pChEMBL 5.559999942779541)
Descriptors: MW 305.33, ALogP 0.6, HBA 4, HBD 4, PSA 107.53, QED 0.59
Compound (SMILES): Cl.Cl.NCCCCNCc1c2ccccc2cc2ccccc12
InChIKey: SMKJNUOLUJELSZ-UHFFFAOYSA-N
Target: Putative amino acid permease/transporter (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: D5FGE8
Assay: Inhibition of Trypanosoma cruzi Y trypamastigotes PAT assessed as reduction in [3H]--spermidine uptake after 10 mins by liquid scintillation counting method
Measurement: IC50 = 4860 nM (pChEMBL 5.309999942779541)
Descriptors: MW 278.4, ALogP 3.82, HBA 2, HBD 2, PSA 38.05, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)CO)n2)cc1.Cl
InChIKey: YUVOWUVQMVCDFY-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 345.49, ALogP 3.12, HBA 4, HBD 4, PSA 95.16, QED 0.47
Compound (SMILES): Cl.O=C(CCCN1CCN(c2ccc(Cl)cc2)CC1)c1ccc(F)cc1
InChIKey: XBBIDWVISXZYKX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for dopamine D2 receptor
Measurement: Ki = 253.5 nM (pChEMBL 6.599999904632568)
Descriptors: MW 360.86, ALogP 4.26, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(N)(CO)COP(=O)(O)O)n2)cc1.Cl
InChIKey: YNSCJMDJHNNOKF-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21453
Assay: Effective concentration against sphingosine-1-phosphate receptor 1 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 7.9 nM (pChEMBL 8.100000381469727)
Descriptors: MW 425.47, ALogP 3.24, HBA 5, HBD 5, PSA 141.69, QED 0.24
Compound (SMILES): Cl.Cn1cc(C(=O)C(C)(C)N)c2ccccc21
InChIKey: GNMNLYMYHZWURY-UHFFFAOYSA-N
Target: Protein kinase Pfmrk (SINGLE PROTEIN), Plasmodium falciparum
UniProt: P90584
Assay: Inhibition of Plasmodium falciparum cyclin-dependent kinase
Measurement: IC50 = 46200 nM (pChEMBL 4.329999923706055)
Descriptors: MW 216.28, ALogP 2.1, HBA 3, HBD 1, PSA 48.02, QED 0.78
Compound (SMILES): C[C@H](N)C(=O)N[C@H]1CCC2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O.Cl
InChIKey: SMAWNRQIAFHAFP-GVRXXOGWSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 358.44, ALogP 0.29, HBA 4, HBD 3, PSA 104.53, QED 0.7
Compound (SMILES): C[C@H](N)C(=O)NC1CC[C@@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O.Cl
InChIKey: SMAWNRQIAFHAFP-PPIGYFDESA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 358.44, ALogP 0.29, HBA 4, HBD 3, PSA 104.53, QED 0.7
Compound (SMILES): Cl.c1ccc2c(C[C@@H]3CCCN3)c[nH]c2c1
InChIKey: KUOZRHKNZSRHIK-MERQFXBCSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against h5-HT6 receptor transiently expressed in HEK293 cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 200.28, ALogP 2.46, HBA 1, HBD 2, PSA 27.82, QED 0.77
Compound (SMILES): CNC(CC(C)C)C(=O)NC1CCN(C(=O)CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1.Cl
InChIKey: LTBBXADFRBLJKL-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 485.62, ALogP 4.62, HBA 3, HBD 2, PSA 61.44, QED 0.52
Compound (SMILES): Cl.NC1CCN(C(=O)CCC(c2ccc(F)cc2)c2ccc(F)cc2)CC1
InChIKey: DXQWQGUEIGFRHK-UHFFFAOYSA-N
Target: Voltage-dependent N-type calcium channel subunit alpha-1B (SINGLE PROTEIN), Homo sapiens
UniProt: Q00975
Assay: In vitro antagonism of N-type calcium channels expressed in PC12 cells was determined as the increase in intracellular calcium influx
Measurement: IC50 = 1030 nM (pChEMBL 5.989999771118164)
Descriptors: MW 358.43, ALogP 3.83, HBA 2, HBD 1, PSA 46.33, QED 0.88
Compound (SMILES): CC[C@H](N)C(=O)NC1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O.Cl
InChIKey: GHBLUKINOMYMAR-BTYMRKJNSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 372.47, ALogP 0.68, HBA 4, HBD 3, PSA 104.53, QED 0.68
Compound (SMILES): Cl.O=C([C@@H]1CCCN1C(=O)c1cccc(C(=O)N2CCC[C@H]2C(=O)N2CCNCC2)c1)N1CCCC1
InChIKey: GCIYDHMDIVOWSS-VROPFNGYSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Sus scrofa
UniProt: P23687
Assay: In vitro inhibitory activity against porcine prolyl oligopeptidase by using 4 mM Suc-Gly-Pro-7-amido-4-methylcoumarin as substrate (pH 7.0) at 30 degree C for 60 min
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 481.6, ALogP 0.95, HBA 5, HBD 1, PSA 93.27, QED 0.69
Compound (SMILES): CN(C)CCN(Cc1ccc(-c2ccc(CNCCc3ccccc3)cc2)cc1)C(=O)CCC1CCCC1.Cl.Cl
InChIKey: QJMKBIHLMPTYTI-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human serotonin transporter expressed in LLCPK cells using the radioligand [3H]citalopram
Measurement: Ki = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 511.75, ALogP 6.55, HBA 3, HBD 1, PSA 35.58, QED 0.25
Compound (SMILES): CC(C)[C@H](N)C(=O)NC1CC[C@H]2CC[C@@H](C(=O)NCc3ccccc3)N2C1=O.Cl
InChIKey: UMSALHXBFZDCCM-YAYMGGITSA-N
Target: E3 ubiquitin-protein ligase XIAP (SINGLE PROTEIN), Homo sapiens
UniProt: P98170
Assay: Binding affinity for the recombinant XIAP BIR3 protein in displacing a fluorescently labeled Smac peptide
Measurement: Ki = 43110 nM (pChEMBL 4.369999885559082)
Descriptors: MW 386.5, ALogP 0.92, HBA 4, HBD 3, PSA 104.53, QED 0.68
Compound (SMILES): C=CCN(C)[C@@H]1Cc2cc(F)c(OC)cc2[C@H]1c1ccccc1.Cl
InChIKey: NJIVJYBWNSVBOO-OVAHNPOGSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 311.4, ALogP 4.01, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): Cl.O=[N+]([O-])c1ccc2c(c1)C1CNCC2C1
InChIKey: MNUYETBHIOAUGE-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Inhibition of [3H]nicotine binding to nicotinic acetylcholine receptor alpha4-beta2 of rat cortex
Measurement: Ki = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 204.23, ALogP 1.77, HBA 3, HBD 1, PSA 55.17, QED 0.56
Compound (SMILES): CCCN(CCC)[C@@H]1Cc2cc(OC)c(F)cc2[C@H]1c1ccccc1.Cl
InChIKey: YIEPXULNTCDMJU-BNBNXSKYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 341.47, ALogP 5.01, HBA 2, HBD 0, PSA 12.47, QED 0.7
Compound (SMILES): CCCN(C)[C@@H]1Cc2cc(OC)c(F)cc2[C@H]1c1ccccc1.Cl
InChIKey: MEPBAANQUPMICT-OVAHNPOGSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 313.42, ALogP 4.23, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): Br.CN[C@@H]1Cc2cc(O)c(F)cc2[C@H]1c1ccccc1
InChIKey: HAFOTNYXHZWUFK-VNYZMKMESA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 257.31, ALogP 2.81, HBA 2, HBD 2, PSA 32.26, QED 0.87
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCn1cccc1.Cl
InChIKey: ZBGWEBJAOFIORT-CFYXSCKTSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 409.48, ALogP 4.77, HBA 6, HBD 0, PSA 51.08, QED 0.45
Compound (SMILES): Br.N[C@@H]1Cc2cc(F)c(O)cc2[C@H]1c1ccccc1
InChIKey: GJMQBLPVUPMAPS-SWYZXDRTSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 9600 nM (pChEMBL 5.019999980926514)
Descriptors: MW 243.28, ALogP 2.55, HBA 2, HBD 2, PSA 46.25, QED 0.81
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(O)CC1
InChIKey: UNQOQBMLZFRNDI-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 8200 nM (pChEMBL 5.090000152587891)
Descriptors: MW 382.47, ALogP 2.51, HBA 8, HBD 3, PSA 99.33, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C3CC3)CN2)CC1.Cl.Cl
InChIKey: QCTOKJKUSCZSDU-PWSSFSMVSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 583.79, ALogP 3.3, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): COC1CCN(CCCCn2cnc3c(O)nc(Nc4ccccc4)nc32)CC1.Cl.Cl
InChIKey: YCOKTTXAXJYZIQ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 396.5, ALogP 3.17, HBA 8, HBD 2, PSA 88.33, QED 0.57
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4cc(C)ccc43)CC2)cc1.Cl
InChIKey: BNUYGRIEXDQDJU-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 421.5, ALogP 3.76, HBA 5, HBD 1, PSA 78.95, QED 0.74
Compound (SMILES): Cc1cc(N2CCC(COc3ccc4c(c3)CN(C(=N)N)CC4)(C(=O)O)CC2)ccn1.Cl.Cl
InChIKey: PQUJWENQHCYLQU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.52, ALogP 2.39, HBA 5, HBD 3, PSA 115.77, QED 0.5
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC(O)C1
InChIKey: WINATDSCSXJOAU-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 5700 nM (pChEMBL 5.239999771118164)
Descriptors: MW 382.47, ALogP 2.51, HBA 8, HBD 3, PSA 99.33, QED 0.54
Compound (SMILES): CC(C)(C)NC(=O)C1(C2CCCCC2)CCN(C(=O)[C@@H](Cc2ccc(F)cc2)NC(=O)[C@@H]2CN[C@@H](C(C)(C)C)CN2)CC1.Cl.Cl
InChIKey: CFUPIPMTRHVHLI-MBLUMGMJSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Inhibitory concentration to displace [125I]NDP-alpha-MSH from human melanocortin 4 receptor expressed in CHO cells; Control 19 nM
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 599.84, ALogP 3.93, HBA 5, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): CO[C@H]1CC2C[C@H](OC(c3ccccc3)c3ccc(Cl)cc3)CC1N2C.Cl
InChIKey: UCNVSBQROAIZQM-PTBTZKMRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Displacement of [3H]WIN-35428 from Dopamine transporter of rat caudate putamen
Measurement: IC50 = 32 nM (pChEMBL 7.5)
Descriptors: MW 371.91, ALogP 4.7, HBA 3, HBD 0, PSA 21.7, QED 0.76
Compound (SMILES): CC(=O)c1ccc(NC(=O)CN2CCC(N3C(=O)OCc4ccccc43)CC2)cc1.Cl
InChIKey: KIEJLJRERBCRDG-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 17.3 nM (pChEMBL 7.760000228881836)
Descriptors: MW 407.47, ALogP 3.45, HBA 5, HBD 1, PSA 78.95, QED 0.77
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCC(O)(c2ccc(Cl)c(C(F)(F)F)c2)CC1
InChIKey: BOAUSXZTCGCVMY-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 561.01, ALogP 5.71, HBA 8, HBD 3, PSA 99.33, QED 0.24
Compound (SMILES): CCn1c2ccccc2c2cc(NC(=O)CN3CCC(N4C(=O)OCc5cc(Cl)ccc54)CC3)ccc21.Cl
InChIKey: YENNVWYWQWAWRJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63634
Assay: Inhibition of [125I]PYY binding to the rat NPY Y5 receptor in C6 cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 517.03, ALogP 6.03, HBA 5, HBD 1, PSA 66.81, QED 0.35
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(S(=O)(=O)CC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: DHAXYGGJBZXDOU-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 5440 nM (pChEMBL 5.260000228881836)
Descriptors: MW 457.56, ALogP 1.48, HBA 6, HBD 3, PSA 140.68, QED 0.45
Compound (SMILES): Cl.Cl.N=C(N)N1CCc2ccc(OCCC3(C(=O)O)CCN(c4ccncc4)CC3)cc2C1
InChIKey: DNHDFJLOPUODEQ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 423.52, ALogP 2.47, HBA 5, HBD 3, PSA 115.77, QED 0.48
Compound (SMILES): COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1OCCN1CCCCC1.Cl
InChIKey: PRJMDDLCXFSPDT-UOQXYWCXSA-N
Target: Tubulin beta-1 chain (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H4B7
Assay: Inhibition of tubulin polymerization upon incubation for 20 min at 30 degree C
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 427.54, ALogP 4.76, HBA 6, HBD 0, PSA 49.39, QED 0.51
Compound (SMILES): Cl.Cl.Oc1nc(Nc2ccccc2)nc2c1ncn2CCCCN1CCCC2CCCCC21
InChIKey: VGCPUOLHILBVJJ-UHFFFAOYSA-N
Target: Thymidine kinase (SINGLE PROTEIN), Human herpesvirus 1 (strain SC16) (HHV-1) (Human herpes simplex virus1)
UniProt: P06479
Assay: Inhibitory concentration against herpes simplex virus type 1 thymidine kinase
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 420.56, ALogP 4.71, HBA 7, HBD 2, PSA 79.1, QED 0.54
Compound (SMILES): Br.CN(C)[C@@H]1Cc2cc(F)c(O)cc2[C@H]1c1ccccc1
InChIKey: QNMAKSOTOAJKFP-SSPJITILSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Inhibitory constant for [3H]SCH-23390 binding to Dopamine receptor D1-like of porcine striatal membranes
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 271.33, ALogP 3.15, HBA 2, HBD 1, PSA 23.47, QED 0.91