lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCCCC(Cc1ccc(OC)c(OCCc2ccccc2)c1)NCCC.Cl
InChIKey: XZNREVLWPYBZJB-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity at Dopamine receptor D2 of rat striatal membranes by [3H]-raclopride displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 383.58, ALogP 5.81, HBA 3, HBD 1, PSA 30.49, QED 0.42
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]21.Cl
InChIKey: JBNLFTKHQUYTHL-UANXYBPYSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: The compound was evaluated for its inhibitory activity against Chymotrypsinogen using selectivity assay
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 424.52, ALogP 0.93, HBA 7, HBD 0, PSA 104.03, QED 0.69
Compound (SMILES): Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O
InChIKey: PNOSOZWRHNNHGW-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound is evaluated for in vitro receptor binding affinity against Muscarinic acetylcholine receptor M2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 508.57, ALogP 2.51, HBA 8, HBD 0, PSA 68.3, QED 0.38
Compound (SMILES): Cc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)cccn2c1Br.Cl
InChIKey: DQSTZNWLKDMBFQ-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK at 1.2 nM to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 673.39, ALogP 5.79, HBA 6, HBD 1, PSA 96.25, QED 0.23
Compound (SMILES): Cl.Nc1cccc(OCCCNCC2CCc3ccc(O)cc3O2)c1
InChIKey: JBQUELVYYOJDAP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity to rat hippocampal 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 328.41, ALogP 2.73, HBA 5, HBD 3, PSA 76.74, QED 0.54
Compound (SMILES): Cl.NCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: NZXYSSSPZGQVFP-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 463.41, ALogP 4.11, HBA 6, HBD 2, PSA 85.83, QED 0.43
Compound (SMILES): Cl.NCCCCNC(=O)c1cnn(-c2nc(-c3cccc(C(F)(F)F)c3)cs2)c1C(F)(F)F
InChIKey: BXLKUPRPSVAVQD-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of arachidonic acid-induced platelet aggregation
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 477.43, ALogP 4.5, HBA 6, HBD 2, PSA 85.83, QED 0.39
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC.Cl
InChIKey: WMNKNJMZZZHKMH-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor (PDGF-R)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.39, ALogP 3.42, HBA 8, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): Cl.OC1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21
InChIKey: YEPHLOVPJHBBRN-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]- RTI-55 from Dopamine transporter expressed in HEK cells
Measurement: Ki = 2.55 nM (pChEMBL 8.59000015258789)
Descriptors: MW 308.34, ALogP 2.07, HBA 5, HBD 1, PSA 54.29, QED 0.88
Compound (SMILES): COc1cc2ncnc(N(C)c3ccccc3)c2cc1OC.Cl
InChIKey: LPXMNVUTNCZLBT-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Homo sapiens
UniProt: P16234
Assay: Inhibition of platelet-derived growth factor receptor (PDGF-R)
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 295.34, ALogP 3.41, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl
InChIKey: WCNLCIJMFAJCPX-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Inhibition of [3H]DAMGO binding to mu-opioid receptor
Measurement: Ki = 920 nM (pChEMBL 6.039999961853027)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCO)C1.Cl
InChIKey: VUTKBVZTSXWIQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M2 expressed in A9 L cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 381.59, ALogP 4.53, HBA 6, HBD 1, PSA 58.48, QED 0.48
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
InChIKey: CKAKVKWRMCAYJD-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 89125.1 nM (pChEMBL 4.050000190734863)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cl
InChIKey: JRDRXNJUOHNEAQ-UHFFFAOYSA-N
Target: Nucleotide-binding oligomerization domain-containing protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC29
Assay: Inhibition of human NOD2 expressed in HEK-Blue hNOD2 cells coexpressing NF-kappaB-inducible SEAP reporter gene assessed as inhibition of TNF-alpha induced NF-kappaB transcriptional activity by measuring decrease in SEAP activity preincubated for 30 mins followed by TNF-alpha addition and measured after 18 hrs by absorbance based spectrophotometric analysis
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1.Cl
InChIKey: RMXZRJYGJMSDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1E (SINGLE PROTEIN), Homo sapiens
UniProt: P28566
Assay: Compound was tested for its binding affinity against cloned human 5-hydroxytryptamine 1E receptor in CHO cells using [3H]-5-HT
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CC1CCN([C@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: XYJBGOPXYQIQSY-BTQNPOSSSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 52.3 nM (pChEMBL 7.28000020980835)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1CCN(CCOc2ccc(Cl)cc2)CC1.Cl
InChIKey: QYSHEPYQEOVTPR-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Inhibition of [3H]-emopamil binding to Sterol delta 8-delta 7 isomerase in guinea pig liver membrane
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 253.77, ALogP 3.45, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CC1CCN([C@@H](C)COc2ccc(Cl)cc2)CC1.Cl
InChIKey: XYJBGOPXYQIQSY-ZOWNYOTGSA-N
Target: Sigma intracellular receptor 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q5U3Y7
Assay: Displacement of [3H]DTG from sigma 2 receptor in Wistar Han rat liver membranes measured after 120 mins by scintillation counting method
Measurement: Ki = 186 nM (pChEMBL 6.730000019073486)
Descriptors: MW 267.8, ALogP 3.84, HBA 2, HBD 0, PSA 12.47, QED 0.82
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: RIZMQYKRNDNKEZ-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 5623.41 nM (pChEMBL 5.25)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: BPLCUMGTKWCTIH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human aAlpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): C[S+]([O-])c1ccccc1NCC1=NCCN1.Cl
InChIKey: CLJWUQUYJYUFLN-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 237.33, ALogP 0.84, HBA 4, HBD 2, PSA 59.48, QED 0.76
Compound (SMILES): CC(C)Sc1ccccc1NCC1=NCCN1.Cl
InChIKey: QBOMVICVWJRPCM-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Affinity to human Alpha-2A adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 81.28 nM (pChEMBL 7.090000152587891)
Descriptors: MW 249.38, ALogP 2.6, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl
InChIKey: YOORVSGDAHWVMC-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: PDSP Secondary Binding target: ADRA2A - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 242.27 nM (pChEMBL 6.619999885559082)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Cl.N/C(=N/N=C/c1c[nH]c2ccc(O)cc12)NCCc1ccc(Cl)c(Cl)c1
InChIKey: GDIQRDPIWJXBGC-CTVFHSNGSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Agonistic activity against 5-hydroxytryptamine 2C receptor in pig choroid plexus using [3H]mesulergine
Measurement: Ki = 144.54 nM (pChEMBL 6.840000152587891)
Descriptors: MW 390.27, ALogP 3.66, HBA 3, HBD 4, PSA 98.79, QED 0.3
Compound (SMILES): Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: KNWODGJQLCISLC-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.37, ALogP 2.38, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): COc1ccc(CNc2nnc(N3CCC(O)CC3)c3ccc(C#N)cc23)cc1Cl.Cl
InChIKey: NPPMKOIYSYKJTD-UHFFFAOYSA-N
Target: Phosphodiesterase 4A (SINGLE PROTEIN), Sus scrofa
UniProt: O77823
Assay: Inhibition of phosphodiesterase 4 (PDE4) from porcine liver, range 1.01-1.36
Measurement: IC50 = 1170 nM (pChEMBL 5.929999828338623)
Descriptors: MW 423.9, ALogP 3.74, HBA 7, HBD 2, PSA 94.3, QED 0.65
Compound (SMILES): CN(C)[C@@]1(C)Cc2ccccc2[C@H](c2ccccc2)C1.Cl
InChIKey: AMPNBSZIVADIQM-HLRBRJAUSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat striatal homogenates using [3H]YM-09151-2
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): C=CCNC1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: RAHJLFQDOQBIFK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat striatal homogenates using [3H]YM-09151-2
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 263.38, ALogP 3.91, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
InChIKey: HEYVINCGKDONRU-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Br.CN(C)C1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: CNBZKRKDUXECSR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat striatal homogenates using [3H]YM-09151-2
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 283.37, ALogP 3.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
InChIKey: LDDHMLJTFXJGPI-UHFFFAOYSA-N
Target: Glutamate NMDA receptor; Grin1/Grin2a (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P35439
Assay: Antagonist activity at rat brain GluN1/GluN2A receptor expressed in Xenopus laevis oocytes assessed as inhibition of glutamate/glycine-induced channel current by two electrode voltage clamp method
Measurement: IC50 = 1376.1 nM (pChEMBL 5.860000133514404)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): Cl.NC1Cc2ccccc2C(c2ccccc2)C1
InChIKey: YWZSFXHOSRCQMY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat striatal homogenates using [3H]YM-09151-2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 223.32, ALogP 3.09, HBA 1, HBD 1, PSA 26.02, QED 0.79
Compound (SMILES): CN(C)[C@H]1Cc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1.Cl
InChIKey: AWIZMZVQCVTGGG-YYLIZZNMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine receptor D2 from rat striatal homogenates using [3H]YM-09151-2
Measurement: IC50 = 4130 nM (pChEMBL 5.380000114440918)
Descriptors: MW 301.82, ALogP 4.05, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-OZIFAFRSSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Reuptake inhibitory activity against dopamine DA transporter
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): Cl.S=C(NCCc1ccccn1)Nc1ccc(Br)cn1
InChIKey: IUQKLSJRANLIKE-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory concentration against HIV-1 mutant reverse transcriptase (K103N+Y181C)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 337.25, ALogP 2.77, HBA 3, HBD 2, PSA 49.84, QED 0.84
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIKey: UDKVBVICMUEIKS-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase, H3 lysine-36 specific (SINGLE PROTEIN), Homo sapiens
UniProt: Q96L73
Assay: Binding affinity to NSD1 (unknown origin) assessed as dissociation constant by ITC assay
Measurement: Kd = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Cl.O=C1c2ccsc2CC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: IVRAGKJZKRSHGQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 87.1 nM (pChEMBL 7.059999942779541)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): Cl.O=C1c2ccsc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: AJXGNDVBZXEHDA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NTTUAEGHFUAPMK-UQIIZPHYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Inhibition of 1 nM AVP-induced cAMP accumulation in cells expressing human vasopressin V2 receptor
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 538.05, ALogP 6.12, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): Cl.O=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIKey: XLZOYLQMIGEFGG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 394.49, ALogP 3.78, HBA 4, HBD 0, PSA 40.62, QED 0.67
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3sccc3C2=O)CC1
InChIKey: UBYHUMVNSXKCLA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 385.5, ALogP 4.62, HBA 4, HBD 0, PSA 37.38, QED 0.71
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccsc3C2)CC1.Cl
InChIKey: NSYIDULTOJYDIU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 912.01 nM (pChEMBL 6.039999961853027)
Descriptors: MW 356.49, ALogP 3.32, HBA 5, HBD 0, PSA 32.78, QED 0.84
Compound (SMILES): Cl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2sccc21
InChIKey: XZFDGTJOAZCEQL-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 933.25 nM (pChEMBL 6.03000020980835)
Descriptors: MW 371.48, ALogP 4.23, HBA 4, HBD 0, PSA 37.38, QED 0.76
Compound (SMILES): CC(=N)NCc1cccc(CN)c1.Cl.Cl
InChIKey: WDJHSQZCZGPGAA-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS) isoenzyme.
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): Cl.O=C(CCCN1CCN(CCC2CCc3sccc3C2=O)CC1)c1ccc(F)cc1
InChIKey: FKPGHTCMGZCAEB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 398.11 nM (pChEMBL 6.400000095367432)
Descriptors: MW 428.57, ALogP 4.3, HBA 5, HBD 0, PSA 40.62, QED 0.59
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
InChIKey: LKPINBXAWIMZCG-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Cl.O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)c2ccccc21
InChIKey: WHXNTYVUMARBNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 1096.48 nM (pChEMBL 5.960000038146973)
Descriptors: MW 351.42, ALogP 4.09, HBA 3, HBD 0, PSA 37.38, QED 0.78
Compound (SMILES): COc1ccccc1N1CCN(CC2CC(=O)c3ccccc32)CC1.Cl
InChIKey: FSTBOEQUBUXEKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 363.08 nM (pChEMBL 6.440000057220459)
Descriptors: MW 336.44, ALogP 3.19, HBA 4, HBD 0, PSA 32.78, QED 0.86
Compound (SMILES): Cl.O=C(CCCN1CCN(CC2CC(=O)c3ccsc3C2)CC1)c1ccc(F)cc1
InChIKey: WFVNRNFTQNACQB-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: In vitro ability to displace [3H]mesulergine binding from 5-hydroxytryptamine 2C receptor from bovine choroid plexus.
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 414.55, ALogP 3.91, HBA 5, HBD 0, PSA 40.62, QED 0.64
Compound (SMILES): CO[C@H]1C[C@@](O)(Cc2ccccc2)C(=O)N2C(C(=O)NCc3ccc(C(=N)N)cc3)CC[C@@H]12.Cl
InChIKey: XWTKDWCPAFPSAL-NDWRNIJKSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Compound was tested for inhibitory activity against Coagulation factor XIa
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 450.54, ALogP 1.34, HBA 5, HBD 4, PSA 128.74, QED 0.37
Compound (SMILES): Br.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIKey: UEOPEKUWGLOWLD-MOGJOVFKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: Ki = 54.1 nM (pChEMBL 7.269999980926514)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Br.NCC1OCCc2c1ccc(O)c2O
InChIKey: JLJYAEGYFCLGBU-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Formation of cAMP on Dopamine receptor D2 in vitro in rat intermediate lobe
Measurement: EC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 195.22, ALogP 0.67, HBA 4, HBD 3, PSA 75.71, QED 0.58
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)CCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: XHHWHCNEMZJPMI-KLYMVBEHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Compound was evaluated for its binding affinity by displacement [3H]- DSLET from Opioid receptor delta 1 by using opioid radioligand binding assay
Measurement: Ki = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 672.91, ALogP 3.73, HBA 9, HBD 5, PSA 159.85, QED 0.22
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-YYLIZZNMSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1A receptor
Measurement: Ki = 312 nM (pChEMBL 6.510000228881836)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl
InChIKey: VIDRYROWYFWGSY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MIBSKSYCRFWIRU-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity at dopamine transporter in rat brain by [3H]WIN-35428 displacement.
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: YEWHJCLOUYPAOH-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VAHMWGICKYTGSY-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Displacement of [125I]RTI55 from human recombinant dopamine transporter expressed in CHOK1 cells after 3 hrs
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: RXKMOPXNWTYEHI-RDRKJGRWSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2ccccc2)C1
InChIKey: WLXGFAVTAAQOFH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 329.83, ALogP 3.93, HBA 3, HBD 2, PSA 43.7, QED 0.66
Compound (SMILES): CCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21.Cl
InChIKey: NQQIUPCHXZFDIL-QLOBERJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Adenylate cyclase assay carried out in LTK cells transfected with human Dopamine receptor D2
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Cl.O=C(O)C1=CCCN(CCON=C(c2ccccc2)c2ccccc2)C1
InChIKey: YZYRTEYMUTWJPL-UHFFFAOYSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 3793.3 nM (pChEMBL 5.420000076293945)
Descriptors: MW 350.42, ALogP 3.17, HBA 4, HBD 1, PSA 62.13, QED 0.47
Compound (SMILES): Br.C=CCN1CCc2c(cc(O)c(O)c2Cl)C(c2cccc(C)c2)C1
InChIKey: CFWPKYBBXBANLU-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human Muscle isoform 2 Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 343.85, ALogP 4.24, HBA 3, HBD 2, PSA 43.7, QED 0.65
Compound (SMILES): Cl.NC1=NCCC1
InChIKey: JEBHLIYFPKISBI-UHFFFAOYSA-N
Target: Indolethylamine N-methyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O97972
Assay: Inhibition of New Zealand white rabbit lung INMT using N-methyltryptamine as substrate after 60 to 90 mins by liquid scintillation counting in presence of S-methyl-[14C]adenosylmethionine
Measurement: IC50 = 33600 nM (pChEMBL 4.46999979019165)
Descriptors: MW 84.12, ALogP 0.14, HBA 2, HBD 1, PSA 38.38, QED 0.45
Compound (SMILES): CCCCCC1N=C(N)CC1C.Cl
InChIKey: UACZNFHCLLGRTD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 168.28, ALogP 2.33, HBA 2, HBD 1, PSA 38.38, QED 0.64
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCc2ccccc2)C1.Cl
InChIKey: HBITVWHEDYQNAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 472.8 nM (pChEMBL 6.329999923706055)
Descriptors: MW 321.42, ALogP 3.91, HBA 3, HBD 0, PSA 29.54, QED 0.78
Compound (SMILES): Br.O=C(CC1CCN(CC2CC2)CC1)c1ccc(F)cc1
InChIKey: QLZIAKMYJFJBKA-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 100047 radioligand
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 275.37, ALogP 3.52, HBA 2, HBD 0, PSA 20.31, QED 0.77
Compound (SMILES): CCN1CCC(c2ccccc2)=C(C(=O)OCCCc2ccccc2)C1.Cl
InChIKey: OLJNINNFAOHHOE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08173
Assay: Displacement of [3H]NMS binding to human Muscarinic acetylcholine receptor M4 using membranes from transfected CHO cells
Measurement: IC50 = 1160.8 nM (pChEMBL 5.929999828338623)
Descriptors: MW 349.47, ALogP 4.34, HBA 3, HBD 0, PSA 29.54, QED 0.55
Compound (SMILES): Cl.NC1CCC(CNC(=O)[C@@H]2CCCN2C(=O)CC(C2CCCCC2)C2CCCCC2)CC1
InChIKey: GNELYSWPVVRJKI-CQDXOTJKSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibitory activity against serine protease TPA
Measurement: Ki = 84000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 445.69, ALogP 4.78, HBA 3, HBD 2, PSA 75.43, QED 0.59
Compound (SMILES): CCCCCC1N=C(N)CC1C(F)(F)F.Cl
InChIKey: BWGVYBXEGKLGDG-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibition of cloned (from RNA) human Neuronal nitric oxide synthase
Measurement: IC50 = 9050 nM (pChEMBL 5.039999961853027)
Descriptors: MW 222.25, ALogP 2.87, HBA 2, HBD 1, PSA 38.38, QED 0.73
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3cnc(CNC4CC4)cn3)[C@H]21.Cl
InChIKey: HWPSYMARTMTZTA-UNLWNTODSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for its inhibitory activity against trypsin using selectivity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.52, ALogP 0.39, HBA 7, HBD 1, PSA 112.57, QED 0.71
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)C3CN(CC(C)(C)C)C3)[C@H]21.Cl
InChIKey: HCEUESUXJOAMBT-GBEOHXTHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for its inhibitory activity against trypsin using selectivity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 399.56, ALogP 1.01, HBA 5, HBD 0, PSA 78, QED 0.7
Compound (SMILES): CC(C)[C@@H]1C(=O)N(S(C)(=O)=O)[C@@H]2CCN(C(=O)c3coc(CN4CCCC4)n3)[C@H]21.Cl
InChIKey: JBNLFTKHQUYTHL-UANXYBPYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: The compound was evaluated for its inhibitory activity against trypsin using selectivity assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 424.52, ALogP 0.93, HBA 7, HBD 0, PSA 104.03, QED 0.69
Compound (SMILES): Cl.Cl.Cn1c(=O)c2c(ncn2CCCN2CCN(C(c3ccc(F)cc3)c3ccc(F)cc3)CC2)n(C)c1=O
InChIKey: PNOSOZWRHNNHGW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound is evaluated for in vitro receptor binding affinity against 5-hydroxytryptamine 1A receptor
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 508.57, ALogP 2.51, HBA 8, HBD 0, PSA 68.3, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cc(OC)c(OC)c(OC)c3)c2cc1OC.Cl
InChIKey: WMNKNJMZZZHKMH-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.39, ALogP 3.42, HBA 8, HBD 1, PSA 83.96, QED 0.68
Compound (SMILES): Cl.OC1(c2ccc3c(c2)OCO3)c2ccccc2C2=NCCCN21
InChIKey: YEPHLOVPJHBBRN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [125I]- RTI-55 from Serotonin transporter expressed in HEK cells
Measurement: Ki = 25.6 nM (pChEMBL 7.590000152587891)
Descriptors: MW 308.34, ALogP 2.07, HBA 5, HBD 1, PSA 54.29, QED 0.88
Compound (SMILES): COc1cc2ncnc(N(C)c3ccccc3)c2cc1OC.Cl
InChIKey: LPXMNVUTNCZLBT-UHFFFAOYSA-N
Target: Macrophage colony-stimulating factor 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07333
Assay: Antagonism towards Colony stimulating factor 1 receptor (CSF-1R)
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 295.34, ALogP 3.41, HBA 5, HBD 0, PSA 47.48, QED 0.74
Compound (SMILES): CCOC(=O)C1(c2ccccc2)CCN(C)CC1.Cl
InChIKey: WCNLCIJMFAJCPX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibitory concentration against [3H]-DA uptake in rat brain tissue
Measurement: IC50 = 610 nM (pChEMBL 6.210000038146973)
Descriptors: MW 247.34, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CN1CCC=C(c2nsnc2OCCCCCCCCCCCCO)C1.Cl
InChIKey: VUTKBVZTSXWIQM-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Compound was tested for binding inhibition of [3H](R)-QNB to Muscarinic acetylcholine receptor M3 expressed in A9 L cells
Measurement: Ki = 79.43 nM (pChEMBL 7.099999904632568)
Descriptors: MW 381.59, ALogP 4.53, HBA 6, HBD 1, PSA 58.48, QED 0.48
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cccc3ccccc23)c1.Cl
InChIKey: CKAKVKWRMCAYJD-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 303.41, ALogP 4.89, HBA 1, HBD 2, PSA 39.12, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccccc3)c2cc1OC.Cl
InChIKey: JRDRXNJUOHNEAQ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Inhibition of p56lck kinase autophosphorylation in Jurkat cells
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 281.31, ALogP 3.39, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): COc1ccc(NS(=O)(=O)c2sc3ccc(Cl)cc3c2C)cc1N1CCNCC1.Cl
InChIKey: RMXZRJYGJMSDQK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1F (SINGLE PROTEIN), Homo sapiens
UniProt: P30939
Assay: Compound was tested for its binding affinity against 5-hydroxytryptamine 1F receptor in human cloned receptors in CHO cells using [3H]5-HT
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 452, ALogP 4.08, HBA 6, HBD 2, PSA 70.67, QED 0.61
Compound (SMILES): CS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: RIZMQYKRNDNKEZ-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 253.33, ALogP 0.5, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): COc1ccc([C@@H]2Sc3ccccc3N(CCN(C)C)C(=O)[C@@H]2OC(C)=O)cc1.Cl
InChIKey: HDRXZJPWHTXQRI-BHDTVMLSSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 2511.9 nM (pChEMBL 5.599999904632568)
Descriptors: MW 414.53, ALogP 3.37, HBA 6, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CCCS(=O)(=O)c1ccccc1NCC1=NCCN1.Cl
InChIKey: BPLCUMGTKWCTIH-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 281.38, ALogP 1.28, HBA 5, HBD 2, PSA 70.56, QED 0.82
Compound (SMILES): C[S+]([O-])c1ccccc1NCC1=NCCN1.Cl
InChIKey: CLJWUQUYJYUFLN-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki < 6309.57 nM (pChEMBL 5.199999809265137)
Descriptors: MW 237.33, ALogP 0.84, HBA 4, HBD 2, PSA 59.48, QED 0.76
Compound (SMILES): CC(C)Sc1ccccc1NCC1=NCCN1.Cl
InChIKey: QBOMVICVWJRPCM-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Affinity to human Alpha-2B adrenergic receptor determined by radioligand binding techniques from chinese hamster ovary (CHO) cells
Measurement: Ki = 2344.23 nM (pChEMBL 5.630000114440918)
Descriptors: MW 249.38, ALogP 2.6, HBA 4, HBD 2, PSA 36.42, QED 0.79
Compound (SMILES): CN1C2CCC1CC(OC(c1ccc(F)cc1)c1ccc(F)cc1)C2.Cl
InChIKey: YOORVSGDAHWVMC-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: PDSP Secondary Binding target: ADRA2B - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 235.5 nM (pChEMBL 6.630000114440918)
Descriptors: MW 343.42, ALogP 4.7, HBA 2, HBD 0, PSA 12.47, QED 0.8
Compound (SMILES): Br.Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: RMIJGBMRNYUZRG-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 2386 (Probe Development Summary for Inhibitors of Bloom&apos;s syndrome helicase (BLM)), 594 (Rhodamine region spectral profiling screen), 2364 (qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM))]
Measurement: Potency = 56234.1 nM (pChEMBL 4.25)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): Cl.O=C(O)c1cn(-c2ccc(F)cc2)c2cc(N3CCNCC3)c(F)cc2c1=O
InChIKey: KNWODGJQLCISLC-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 385.37, ALogP 2.38, HBA 5, HBD 2, PSA 74.57, QED 0.72
Compound (SMILES): CN(C)[C@@]1(C)Cc2ccccc2[C@H](c2ccccc2)C1.Cl
InChIKey: AMPNBSZIVADIQM-HLRBRJAUSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CC(NC(C)(C)C)C(=O)c1cccc(Cl)c1.Cl
InChIKey: HEYVINCGKDONRU-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 316227.8 nM (pChEMBL 3.5)
Descriptors: MW 239.75, ALogP 3.3, HBA 2, HBD 1, PSA 29.1, QED 0.82
Compound (SMILES): Br.CN(C)C1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: CNBZKRKDUXECSR-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 12.2 nM (pChEMBL 7.909999847412109)
Descriptors: MW 283.37, ALogP 3.11, HBA 3, HBD 2, PSA 43.7, QED 0.83
Compound (SMILES): CC12CC3CC(C)(C1)CC(N)(C3)C2.Cl
InChIKey: LDDHMLJTFXJGPI-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 179.31, ALogP 2.69, HBA 1, HBD 1, PSA 26.02, QED 0.61
Compound (SMILES): CN[C@@H]1C[C@@H](c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-OZIFAFRSSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Reuptake inhibitory activity against Serotonin transporter
Measurement: Ki = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12.Cl.Cl
InChIKey: UDKVBVICMUEIKS-UHFFFAOYSA-N
Target: Hemoglobin subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: P68871
Assay: PUBCHEM_BIOASSAY: Confirmation and Secondary Assay for Modulators of Hemoglobin Beta Chain Splicing at IVS2 705 locus. (Class of assay: confirmatory) 
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): CC(=N)NCc1cccc(CN)c1.Cl.Cl
InChIKey: WDJHSQZCZGPGAA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human endothelial nitric oxide synthase (eNOS) isoenzyme.
Measurement: Ki = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 177.25, ALogP 1.23, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): CCN(CC)CCOC(=O)C(c1ccccc1)c1ccccc1.Cl
InChIKey: LKPINBXAWIMZCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 6309.6 nM (pChEMBL 5.199999809265137)
Descriptors: MW 311.43, ALogP 3.7, HBA 3, HBD 0, PSA 29.54, QED 0.7
Compound (SMILES): Br.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN
InChIKey: UEOPEKUWGLOWLD-MOGJOVFKSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1C receptor
Measurement: Ki = 58.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 275.39, ALogP 3.22, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-YYLIZZNMSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1C receptor
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): CC(C)NCC(O)c1ccc(NS(C)(=O)=O)cc1.Cl
InChIKey: VIDRYROWYFWGSY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 891.3 nM (pChEMBL 6.050000190734863)
Descriptors: MW 272.37, ALogP 1.09, HBA 4, HBD 3, PSA 78.43, QED 0.72
Compound (SMILES): Cl.Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: MIBSKSYCRFWIRU-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 4466.8 nM (pChEMBL 5.349999904632568)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42
Compound (SMILES): Cl.Oc1cc2c(cc1O)C(c1ccccc1)CNCC2
InChIKey: YEWHJCLOUYPAOH-UHFFFAOYSA-N
Target: 15-hydroxyprostaglandin dehydrogenase [NAD(+)] (SINGLE PROTEIN), Homo sapiens
UniProt: P15428
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 255.32, ALogP 2.38, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): Cl.Fc1ccc(C(OCCN2CCN(CCCc3ccccc3)CC2)c2ccc(F)cc2)cc1
InChIKey: VAHMWGICKYTGSY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of SERT (unknown origin)
Measurement: Ki = 198 nM (pChEMBL 6.699999809265137)
Descriptors: MW 450.57, ALogP 5.32, HBA 3, HBD 0, PSA 15.71, QED 0.42