lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(O)COCCCC[C@@H]1[C@@H](CNS(=O)(=O)c2ccc(F)cc2)CC[C@H]1F
InChIKey: VXMGJUCCHATFIM-KBRIMQKVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 405.46, ALogP 2.74, HBA 4, HBD 2, PSA 92.7, QED 0.55
Compound (SMILES): O=C(Nc1ccc(Cl)c(Nc2nccc(-c3cccnc3)n2)c1)c1ccccc1
InChIKey: CNXDNYDEXTTZHT-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 401.86, ALogP 5.19, HBA 5, HBD 2, PSA 79.8, QED 0.48
Compound (SMILES): NC(=O)N/N=C1/CC[C@@]2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: UBLSCNUJVVIEQF-CHZQNUKCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity against Opioid receptor mu 1 of guinea pig brain membranes using 0.5 nM of [3H]naloxone as radioligand
Measurement: Ki = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 398.46, ALogP 0.98, HBA 6, HBD 4, PSA 120.41, QED 0.57
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)CSc4ccccc43)cc1C(c1ccccc1F)=NC2
InChIKey: YQUPCKGOKQKWMI-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 493.57, ALogP 4.56, HBA 6, HBD 0, PSA 63.38, QED 0.38
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCN3C(=O)CCc4ccccc43)cc1C(c1ccccc1F)=NC2
InChIKey: QKCYEXCYBCPPMX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 475.53, ALogP 4.4, HBA 5, HBD 0, PSA 63.38, QED 0.4
Compound (SMILES): Cc1nnc2n1-c1ccc(C#CCCN3C(=O)c4ccccc4C3=O)cc1C(c1ccccc1F)=NC2
InChIKey: LKYRROJQOUEOIX-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 489.51, ALogP 4.1, HBA 6, HBD 0, PSA 80.45, QED 0.32
Compound (SMILES): Cc1nnc2n1-c1sc(C#CCn3c(O)nc4ccccc43)cc1C(c1ccccc1Cl)=NC2
InChIKey: NEZVJNRHKNYBOU-UHFFFAOYSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25105
Assay: PAF-antagonist activity determined in dog platelets by PAF-binding assay
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 484.97, ALogP 4.75, HBA 8, HBD 1, PSA 81.12, QED 0.37
Compound (SMILES): O=C(O)CCC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: OHYRWUHTUSZJMO-BGGTVIOKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 394.45, ALogP 3.16, HBA 5, HBD 2, PSA 126.61, QED 0.27
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: IOVJYYHXSIOAJG-ACEFPKFPSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 549.65, ALogP 5.42, HBA 4, HBD 4, PSA 107.53, QED 0.19
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(C#N)c2)c1
InChIKey: UHSFYDTWKATRPP-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 8.318 nM (pChEMBL 8.079999923706055)
Descriptors: MW 348.41, ALogP 2.32, HBA 7, HBD 2, PSA 113.02, QED 0.88
Compound (SMILES): O=C(O)CCC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: VIQNCYCJEMLHSV-MPXGXIRNSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 367.44, ALogP 3.39, HBA 3, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CCC=C2C/C=C\CCCC(=O)O)cc1
InChIKey: HUHXCCOOBLMBJA-VEXQSBSHSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 363.48, ALogP 3.56, HBA 3, HBD 2, PSA 83.47, QED 0.52
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc([N+](=O)[O-])c1
InChIKey: JZXAZFVGAXLTTI-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 262.27, ALogP 0.78, HBA 7, HBD 2, PSA 123.14, QED 0.6
Compound (SMILES): CCNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: WZEFYLPNTCWBLF-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 3500 nM (pChEMBL 5.460000038146973)
Descriptors: MW 562.54, ALogP 0.93, HBA 11, HBD 8, PSA 200.74, QED 0.15
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(O)c1
InChIKey: ZABBYEDOZROWQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 1479.11 nM (pChEMBL 5.829999923706055)
Descriptors: MW 233.28, ALogP 0.58, HBA 6, HBD 3, PSA 100.23, QED 0.66
Compound (SMILES): C/N=C(\N)c1ccc(NC(=O)c2cc(C)nn2-c2cc3ccccc3cc2F)c(F)c1
InChIKey: ILKGZEYOEVHXKV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 419.44, ALogP 4.2, HBA 4, HBD 2, PSA 85.3, QED 0.38
Compound (SMILES): OB(O)c1cccc(-c2ccccc2)c1
InChIKey: GOXICVKOZJFRMB-UHFFFAOYSA-N
Target: Beta-lactamase TEM (SINGLE PROTEIN), Escherichia coli
UniProt: P62593
Assay: Inhibitory constant was determined against class A RTEM-1 Beta-lactamase from Escherichia coli
Measurement: Ki = 13900 nM (pChEMBL 4.860000133514404)
Descriptors: MW 198.03
Compound (SMILES): Cc1cc(C(=O)Nc2ncc(-c3ccccc3S(N)(=O)=O)cn2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: NMJUJDCNPCHXBC-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 518.99, ALogP 4.34, HBA 7, HBD 2, PSA 132.86, QED 0.36
Compound (SMILES): O=C(OCCCc1c[nH]cn1)c1cccc(I)c1
InChIKey: DJJALMUYLBLGGW-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 356.16, ALogP 2.8, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3cc(Cl)[nH]c23)cc1
InChIKey: JKORVYZNQOEFAQ-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Binding affinity against tubulin from goat brain relative to colchicine
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 336.8, ALogP 3.63, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): CN1CCN(C2c3ccccc3Oc3ccccc32)CC1
InChIKey: XLJHWPSAOJRZQK-UHFFFAOYSA-N
Target: Histone-lysine N-methyltransferase SETD7 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8WTS6
Assay: Inhibition of recombinant SET7/9 (unknown origin) using biotinylated histone H3-derived peptide/SAM as substrate after 60 mins by AlphaLISA assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 280.37, ALogP 3.13, HBA 3, HBD 0, PSA 15.71, QED 0.8
Compound (SMILES): O=C(O)CC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: JYTPVBAVIIMUOV-WCNSLERVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 389.88, ALogP 3.55, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): O=C(O)CC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: NXUKJWZSLHXBGG-VAQZSXDKSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 400.43, ALogP 2.8, HBA 5, HBD 2, PSA 126.61, QED 0.37
Compound (SMILES): O=C(O)CC/C=C/C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: VHHZDQKVXRWBKF-LWERQRSISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 391.41, ALogP 3.17, HBA 3, HBD 2, PSA 83.47, QED 0.67
Compound (SMILES): O=C(O)CC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: QDLKTLGJPRECAX-WCNSLERVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 373.42, ALogP 3.03, HBA 3, HBD 2, PSA 83.47, QED 0.69
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@H]2CC[C@@H](F)[C@@H]2C/C=C\CCC(=O)O)cc1
InChIKey: LOKFZSDJXQTSFH-ITSHWKNOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.46, ALogP 3.2, HBA 3, HBD 2, PSA 83.47, QED 0.69
Compound (SMILES): O=c1[nH]c(=O)n(C2CCCO2)cc1F
InChIKey: WFWLQNSHRPWKFK-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 200.17, ALogP -0.02, HBA 4, HBD 1, PSA 64.09, QED 0.69
Compound (SMILES): O=C(O)CCC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccccc1
InChIKey: PQEBQKGGBLCQGQ-DVZSUYKVSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 349.45, ALogP 3.25, HBA 3, HBD 2, PSA 83.47, QED 0.53
Compound (SMILES): COc1ccc(NC(=O)c2ccc(Br)c(C)c2)cc1N1CCN(C)CC1
InChIKey: GULFHUMYUCZNOA-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Binding affinity for human 5-hydroxytryptamine 1B receptor
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 418.34, ALogP 3.77, HBA 4, HBD 1, PSA 44.81, QED 0.82
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCOCCC3=O)cc2F)n(-c2cc3ccccc3cc2S(C)(=O)=O)n1
InChIKey: AKVZOCDPJXEMRI-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 536.59, ALogP 3.88, HBA 7, HBD 1, PSA 110.6, QED 0.41
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: IAOMGILQPSPQLL-ZASSWJQSSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 1183.28
Compound (SMILES): COc1ccc(CCC(=O)OCCCc2c[nH]cn2)cc1I
InChIKey: KMRGPDJHHRRXTP-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 232 nM (pChEMBL 6.630000114440918)
Descriptors: MW 414.24, ALogP 3.13, HBA 4, HBD 1, PSA 64.21, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)Nc2cccc3c(Cl)c[nH]c23)cc1
InChIKey: UEIFSFBNRBJSCK-UHFFFAOYSA-N
Target: Tubulin beta chain (SINGLE PROTEIN), Bos taurus
UniProt: Q6B856
Assay: Binding affinity against tubulin from goat brain relative to colchicine
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 336.8, ALogP 3.63, HBA 3, HBD 2, PSA 71.19, QED 0.76
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCC23CC4CC(CC(C4)C2)C3)c1
InChIKey: RSSJVHOWPFYJAW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 3090.3 nM (pChEMBL 5.510000228881836)
Descriptors: MW 381.52, ALogP 3.47, HBA 6, HBD 2, PSA 89.23, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(OCCOc2cccc(C(F)(F)F)c2)c1
InChIKey: ZJKYATYSNJZLSA-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 421.42, ALogP 3.35, HBA 7, HBD 2, PSA 98.46, QED 0.7
Compound (SMILES): O=C(O)CCC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: TVVCTPSWFFXXSI-NKMVUHFMSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 414.46, ALogP 3.19, HBA 5, HBD 2, PSA 126.61, QED 0.26
Compound (SMILES): O=C(O)CC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIKey: PZWFEFXVQPZYKM-AIMAZDRCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 404.32, ALogP 4.17, HBA 3, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): O=C(O)CC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: GMHHNNYRKHFVLP-AIMAZDRCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 369.87, ALogP 3.52, HBA 3, HBD 2, PSA 83.47, QED 0.69
Compound (SMILES): O=C(O)CC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIKey: XNQINPXRUZIAPU-BOPNBLERSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 380.42, ALogP 2.77, HBA 5, HBD 2, PSA 126.61, QED 0.39
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2cc(C(N)=O)cc(C(N)=O)c2)c1
InChIKey: QPJHZNAJHYXNNW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 512.86 nM (pChEMBL 6.289999961853027)
Descriptors: MW 408.47, ALogP 0.68, HBA 8, HBD 5, PSA 178.21, QED 0.47
Compound (SMILES): CNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: FYCRLNBEUFLEDZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 548.51, ALogP 0.54, HBA 11, HBD 8, PSA 200.74, QED 0.15
Compound (SMILES): CN(C)N1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: TUGJIFXSWJQRKH-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 562.54, ALogP 0.89, HBA 11, HBD 7, PSA 191.95, QED 0.16
Compound (SMILES): O=C(Nc1ccccc1)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: BAGFJAHULYYFOE-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 653.6, ALogP 2.15, HBA 11, HBD 9, PSA 229.84, QED 0.13
Compound (SMILES): O=C(O)[C@@H](CC1CCC1)N1C[C@H](CN2CCC(CCSc3ccc(F)cc3)CC2)[C@@H](c2cccc(F)c2)C1
InChIKey: IIBJTLJAZGFEHF-AWJLRTIGSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Ability to displace [125I]- labeled MIP-1alpha from CCR5 receptor expressed on CHO cell membrane
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 542.74, ALogP 6.52, HBA 4, HBD 1, PSA 43.78, QED 0.33
Compound (SMILES): O=C1NCN(c2ccccc2)C12CCN(C1CCCCC1O)CC2
InChIKey: MNECXAQPOPQUGS-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 329.44, ALogP 1.72, HBA 4, HBD 2, PSA 55.81, QED 0.87
Compound (SMILES): O=C1/C(=C\c2cccnc2)c2ccccc2N1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: FYSWFXXEYMAVNL-BWAHOGKJSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from 5-hydroxytryptamine 1A receptor of rat hippocampus
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 458.99, ALogP 4.83, HBA 4, HBD 0, PSA 39.68, QED 0.5
Compound (SMILES): CC(C)(C)c1nc2c3ccc(F)cc3c3c(=O)[nH]ccc3c2[nH]1
InChIKey: VNDWQCSOSCCWIP-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23458
Assay: Inhibition of JAK1
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 309.34, ALogP 3.99, HBA 2, HBD 2, PSA 61.54, QED 0.48
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NC1CCN(Cc2ccccc2)CC1
InChIKey: LHFVURFEDUAKJQ-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 397.57, ALogP 4.17, HBA 5, HBD 1, PSA 45.23, QED 0.63
Compound (SMILES): CCCCCc1ccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)cc1
InChIKey: RYPITQKKMGHSMZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 393.54, ALogP 4.18, HBA 6, HBD 2, PSA 89.23, QED 0.66
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cc(Cl)c(Cl)cc2Cl)c1
InChIKey: HLRBNCZMXWRQDR-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Inhibition of dihydrofolate reductase from Pneumocystis carinii.
Measurement: Ki = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 426.74, ALogP 4.41, HBA 6, HBD 2, PSA 89.23, QED 0.71
Compound (SMILES): O=C(O)CCCCCCC1=CCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: QCZGLZVHOOEQAG-KRWDZBQOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 369.46, ALogP 3.62, HBA 3, HBD 2, PSA 83.47, QED 0.49
Compound (SMILES): O=C(O)CC/C=C\CC1=CCC[C@@H]1CNS(=O)(=O)c1ccc(F)cc1
InChIKey: IUKHKMAFBLKYGH-DJYNDVHFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 367.44, ALogP 3.25, HBA 3, HBD 2, PSA 83.47, QED 0.66
Compound (SMILES): O=C(O)COCCCCC1=CCC[C@@H]1CNS(=O)(=O)c1ccc(F)cc1
InChIKey: BLXVKGGCYLNORA-OAHLLOKOSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 385.46, ALogP 2.71, HBA 4, HBD 2, PSA 92.7, QED 0.45
Compound (SMILES): O=C(O)CC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1F
InChIKey: BPOULYWJRPJNBA-OYADATRGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 371.41, ALogP 3.14, HBA 3, HBD 2, PSA 83.47, QED 0.69
Compound (SMILES): O=C(O)CCC/C=C\CC1=CCC[C@@H]1CNS(=O)(=O)c1ccc(F)cc1
InChIKey: KCQTYFDRLVEQST-SSCKWRJFSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 381.47, ALogP 3.64, HBA 3, HBD 2, PSA 83.47, QED 0.48
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(-c3ccccc3)c2)c1
InChIKey: ZDWRGSYMUVYIQJ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 4.467 nM (pChEMBL 8.350000381469727)
Descriptors: MW 399.5, ALogP 4.12, HBA 6, HBD 2, PSA 89.23, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc3ccccc23)c1
InChIKey: JHWDJVFPABOYEB-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 373.46, ALogP 3.6, HBA 6, HBD 2, PSA 89.23, QED 0.73
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CNc2ccc(S(N)(=O)=O)cc2)c1
InChIKey: JFDMBYLFKZHPHM-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 758.58 nM (pChEMBL 6.119999885559082)
Descriptors: MW 401.5, ALogP 1.13, HBA 8, HBD 4, PSA 152.19, QED 0.59
Compound (SMILES): OC1Cc2ccccc2CC1N1CCC(c2ccccc2)CC1
InChIKey: UUCLSDHQYDLBNN-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 307.44, ALogP 3.39, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): COc1ccccc1N1CCN(C2CC3CCCCC3CC2O)CC1
InChIKey: AQASAEVOTVAACQ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 344.5, ALogP 3.15, HBA 4, HBD 1, PSA 35.94, QED 0.91
Compound (SMILES): CC(=O)NCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: GSIGQTMTQNFDFP-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 1258.93 nM (pChEMBL 5.900000095367432)
Descriptors: MW 309.84, ALogP 2.38, HBA 3, HBD 1, PSA 35.58, QED 0.82
Compound (SMILES): CC(C)(C)C(=O)NCCCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: YMMLFSFCPJJNGH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 125.89 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.95, ALogP 3.79, HBA 3, HBD 1, PSA 35.58, QED 0.75
Compound (SMILES): CC(C)(C)C(=O)NCCCN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MNNQCHFOLNAVFV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human Dopamine receptor D4 expressed in HEK 293 cells, using [3H]nemonapride as radioligand
Measurement: Ki = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 337.9, ALogP 3.01, HBA 3, HBD 1, PSA 35.58, QED 0.84
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2cccs2)n1
InChIKey: RDKRQGLVFPXDTQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 386.48, ALogP 5.51, HBA 5, HBD 2, PSA 66.91, QED 0.47
Compound (SMILES): Cc1ccc(NC(=O)c2ccccc2)cc1Nc1nccc(-c2ccc[n+]([O-])c2)n1
InChIKey: GVVKCRDZWNNGEY-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 397.44, ALogP 4.08, HBA 5, HBD 2, PSA 93.85, QED 0.39
Compound (SMILES): CC(=O)N1CCCC1C(=O)N[C@@H](C)C(=O)NCP(=O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: YESRVWYRSOICAY-QWYZADMVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 669.76, ALogP 3.26, HBA 6, HBD 5, PSA 174.01, QED 0.17
Compound (SMILES): CC(C)C[C@H](NC(=O)C(CCc1ccccc1)CP(=O)(O)CNC(=O)CNC(=O)OCc1ccccc1)C(=O)Nc1ccccc1
InChIKey: PNLPEFDGBQPKAF-TXDWVUBVSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 650.71, ALogP 4.68, HBA 6, HBD 5, PSA 162.93, QED 0.13
Compound (SMILES): Cc1ccc(N(C)C(=O)c2ccccc2)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: HTCQGVPSEDIYST-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 395.47, ALogP 4.87, HBA 5, HBD 1, PSA 71.01, QED 0.52
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NC(CO)CO
InChIKey: GCRUJJZDHHVZTG-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro inhibition of Topoisomerase I-mediated DNA cleavage using supercoiled pBR322 plasmid DNA.
Measurement: EC50 = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 608.56, ALogP -0.73, HBA 13, HBD 10, PSA 241.2, QED 0.11
Compound (SMILES): NC(=O)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: MKSGZSLDKHJTBC-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 577.51, ALogP -0.01, HBA 11, HBD 9, PSA 243.83, QED 0.13
Compound (SMILES): O=C(CSc1nc2ccccc2s1)NCC1CCCN(Cc2ccccc2)C1
InChIKey: HMSUMXAXIIHIJY-UHFFFAOYSA-N
Target: C-C chemokine receptor type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P51677
Assay: Concentration required for 50% inhibition of [125I]eotaxin binding to human CCR3 receptor expressed in CHO cells
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.6, ALogP 4.42, HBA 5, HBD 1, PSA 45.23, QED 0.58
Compound (SMILES): CC(C)c1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: LLQYOELPWIKYLZ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 4.786 nM (pChEMBL 8.319999694824219)
Descriptors: MW 365.48, ALogP 3.57, HBA 6, HBD 2, PSA 89.23, QED 0.85
Compound (SMILES): CCc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: VEBQFPSIZLJALQ-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 4.169 nM (pChEMBL 8.380000114440918)
Descriptors: MW 351.45, ALogP 3.01, HBA 6, HBD 2, PSA 89.23, QED 0.87
Compound (SMILES): Cc1cccc(OCc2cccc(N3C(N)=NC(N)=NC3(C)C)c2)c1
InChIKey: RWXWLTHUGRWMRC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 337.43, ALogP 2.76, HBA 6, HBD 2, PSA 89.23, QED 0.9
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(COc2cccc(CO)c2)c1
InChIKey: XHJNBBKNRVVKOH-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 645.65 nM (pChEMBL 6.190000057220459)
Descriptors: MW 353.43, ALogP 1.94, HBA 7, HBD 3, PSA 109.46, QED 0.76
Compound (SMILES): O=C(O)CCCCCC[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: RORNLUNFEHNHBR-BBWFWOEESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 389.46, ALogP 3.65, HBA 3, HBD 2, PSA 83.47, QED 0.6
Compound (SMILES): O=C(O)CC/C=C\C[C@@H]1[C@@H](CNS(=O)(=O)c2ccc(Cl)cc2)CC[C@H]1F
InChIKey: IJVKHXWSLDAOCX-FAPRRBDYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 403.9, ALogP 3.79, HBA 3, HBD 2, PSA 83.47, QED 0.61
Compound (SMILES): C[C@H]1CCC/C=C/[C@@H]2C[C@H](O)C[C@H]2[C@H](O)/C=C/C(=O)O1
InChIKey: KQNZDYYTLMIZCT-KQPMLPITSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 707.9 nM (pChEMBL 6.150000095367432)
Descriptors: MW 280.36, ALogP 1.96, HBA 4, HBD 2, PSA 66.76, QED 0.53
Compound (SMILES): CCCCCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: SBDAPIWFIVQKQY-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 331.13 nM (pChEMBL 6.480000019073486)
Descriptors: MW 429.65, ALogP 5.95, HBA 6, HBD 2, PSA 89.23, QED 0.34
Compound (SMILES): CCCCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: QPXDTEXOMMULLS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 18.62 nM (pChEMBL 7.730000019073486)
Descriptors: MW 387.57, ALogP 4.78, HBA 6, HBD 2, PSA 89.23, QED 0.51
Compound (SMILES): CCCCCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: HXBSWULSVKISFC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Pneumocystis carinii
UniProt: P16184
Assay: Inhibition of dihydrofolate reductase (DHFR) from Pneumocystis carinii.
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 359.52, ALogP 4, HBA 6, HBD 2, PSA 89.23, QED 0.62
Compound (SMILES): O=C(O)CC/C=C\C[C@H]1[C@H](F)CC[C@@H]1NS(=O)(=O)c1ccccc1
InChIKey: XIOFXDCHSQWTJG-BJLQMHTGSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 355.43, ALogP 2.89, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): C[N+]1(C2CCCCC2O)CCC(c2ccccc2)CC1
InChIKey: WAKPFUAAFAMBSZ-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 274.43, ALogP 3.31, HBA 1, HBD 1, PSA 20.23, QED 0.82
Compound (SMILES): OC1Cc2ccccc2CC1N1CC=C(c2ccccc2)CC1
InChIKey: LFVKWUJYTVQXQE-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 305.42, ALogP 3.3, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): c1ccc(C2CCNCC2)cc1
InChIKey: UTBULQCHEUWJNV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Evaluated for binding affinity towards 5-hydroxytryptamine 1A receptor in rat brain
Measurement: Ki = 1520 nM (pChEMBL 5.820000171661377)
Descriptors: MW 161.25, ALogP 2.15, HBA 1, HBD 1, PSA 12.03, QED 0.67
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2cc3ccccc3cc2F)n1
InChIKey: DXDQWWHTNHJMLG-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 433.46, ALogP 4.75, HBA 4, HBD 2, PSA 74.01, QED 0.36
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(N3CCCNCC3)cc2)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: VCFGVTIDRNGBCO-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 459.98, ALogP 5.04, HBA 5, HBD 2, PSA 62.19, QED 0.45
Compound (SMILES): CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)NCP(=O)(O)CC(CCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1
InChIKey: PDPKCIVZWUPRKX-MMNWNWMFSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: In vitro inhibition of human recombinant stromelysin-1.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 706.82, ALogP 6.23, HBA 6, HBD 5, PSA 162.93, QED 0.09
Compound (SMILES): Cc1ccc(S(=O)(=O)NC[C@H]2CC[C@@H](F)[C@@H]2C/C=C\CCC(=O)O)cc1
InChIKey: UVAMNKVAWOQLBS-VNRACNKISA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 383.49, ALogP 3.45, HBA 3, HBD 2, PSA 83.47, QED 0.64
Compound (SMILES): Ic1cccc(OCCCc2c[nH]cn2)c1
InChIKey: RWNLVTOEGZCMSN-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 328.15, ALogP 3.03, HBA 2, HBD 1, PSA 37.91, QED 0.68
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(SCc2ccccc2)c1
InChIKey: DGQWEZFLVCMZJD-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 223.87 nM (pChEMBL 6.650000095367432)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CSc2ccccc2)c1
InChIKey: HDYMWGSIFNKZLQ-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 251.19 nM (pChEMBL 6.599999904632568)
Descriptors: MW 339.47, ALogP 3.16, HBA 6, HBD 2, PSA 80, QED 0.84
Compound (SMILES): CCCCCCOc1cccc(N2C(N)=NC(N)=NC2(C)C)c1
InChIKey: XHJWGOAUOQPFMU-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Leishmania major
UniProt: P07382
Assay: Inhibition of dihydrofolate reductase (DHFR) from Leishmania major
Measurement: Ki = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 317.44, ALogP 2.83, HBA 6, HBD 2, PSA 89.23, QED 0.76
Compound (SMILES): O=C(O)CC/C=C\CC1=CCC[C@@H]1NS(=O)(=O)c1ccc(F)cc1
InChIKey: RABWHDAIQITLEB-AIMAZDRCSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Compound was evaluated for the inhibition of platelet aggregation, assessed turbidimetrically in citreated human platelet rich plasma (PRP)
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 353.42, ALogP 3, HBA 3, HBD 2, PSA 83.47, QED 0.7
Compound (SMILES): O=C1CCCCC1N1CCC(c2ccccc2)CC1
InChIKey: SQDKWKLTYJHORV-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 257.38, ALogP 3.38, HBA 2, HBD 0, PSA 20.31, QED 0.81
Compound (SMILES): CC(=O)OCC[N+]1(C)CCC(c2ccccc2)CC1
InChIKey: XCFWFQXYYGNNMA-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q16572
Assay: Inhibition of active transport of [3H]acetylcholine using purified Torpedo californica synaptic vesicles
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 262.37, ALogP 2.57, HBA 2, HBD 0, PSA 26.3, QED 0.62
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(C(=N)N(C)C)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: MMSOCXBFSNEWLT-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against human coagulation factor X
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.92, ALogP 5.27, HBA 4, HBD 2, PSA 74.01, QED 0.33
Compound (SMILES): Cc1cc(C(=O)Nc2ccc(-c3cccnc3)cc2F)n(-c2ccc3cc(Cl)ccc3c2)n1
InChIKey: QGYSPMJVNPJPBH-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 92 nM (pChEMBL 7.039999961853027)
Descriptors: MW 456.91, ALogP 6.44, HBA 4, HBD 1, PSA 59.81, QED 0.34
Compound (SMILES): CNc1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: MVYORVTVMZISKM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.36, ALogP 3.63, HBA 5, HBD 2, PSA 62.73, QED 0.77
Compound (SMILES): O=C1NC(=O)c2c1c1c3cccc(O)c3[nH]c1c1c2c2cccc(O)c2n1C1OC(CO)C(O)C(O)C1O
InChIKey: BSQFHYQBCYIAKE-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: Concentration required to inhibit human DNA topoisomerase I (Topo I)
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 519.47, ALogP 0.7, HBA 10, HBD 8, PSA 197.5, QED 0.15
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccc1
InChIKey: TZKGOSNDFIBVER-DYRNCJCTSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 615.82, ALogP 5.58, HBA 5, HBD 4, PSA 116.76, QED 0.18
Compound (SMILES): CC(C)CC(NC(=O)[C@H](Cc1ccccc1)C[C@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCCc1ccccc1
InChIKey: DWSUULFDMUNPJU-UVUKXFCASA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV-1 protease
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 629.84, ALogP 5.62, HBA 5, HBD 4, PSA 116.76, QED 0.16
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: RKDKXAPGHAZMHU-ISFFWQGASA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 8550 nM (pChEMBL 5.070000171661377)
Descriptors: MW 1167.33
Compound (SMILES): O=C(OCCCc1c[nH]cn1)c1ccc(I)cc1
InChIKey: QFNFPJBLDYXDDK-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.16, ALogP 2.8, HBA 3, HBD 1, PSA 54.98, QED 0.51
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccc1
InChIKey: ZVXCXEJBPDCMRL-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 367.41, ALogP 4.53, HBA 5, HBD 2, PSA 79.8, QED 0.54
Compound (SMILES): Cc1ccc([N+](=O)[O-])cc1Nc1nccc(-c2cccnc2)n1
InChIKey: OJITWRFPRCHSMX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of tyrosine kinase Epidermal growth factor receptor
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 307.31, ALogP 3.5, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): Cc1ccc(N)cc1Nc1nccc(-c2cccnc2)n1
InChIKey: QGAIPGVQJVGBIA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 277.33, ALogP 3.17, HBA 5, HBD 2, PSA 76.72, QED 0.72
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NCCO
InChIKey: ABMZJWIUBWZAMZ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 578.53, ALogP -0.09, HBA 12, HBD 9, PSA 220.97, QED 0.13
Compound (SMILES): N#CCCNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: HZRSZAGJTWDOMR-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 587.55, ALogP 0.83, HBA 12, HBD 8, PSA 224.53, QED 0.11
Compound (SMILES): O=C1c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C(=O)N1NCc1cccc(O)c1
InChIKey: BYTZPWNEHPPJQT-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 640.61, ALogP 1.82, HBA 12, HBD 9, PSA 220.97, QED 0.12
Compound (SMILES): CCCNN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: DEBAMPWICXUPGO-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 576.56, ALogP 1.32, HBA 11, HBD 8, PSA 200.74, QED 0.14
Compound (SMILES): Ic1ccc(CCCOCCCc2c[nH]cn2)cc1
InChIKey: CEQTUMPCLZAZJB-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 35 nM (pChEMBL 7.460000038146973)
Descriptors: MW 370.23, ALogP 3.6, HBA 2, HBD 1, PSA 37.91, QED 0.57
Compound (SMILES): Ic1cccc(COCCCc2c[nH]cn2)c1
InChIKey: DSLWGMUARAKNBH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9QYN8
Assay: In vitro antagonistic activity tested against Histamine H3 receptor on synaptosomes from rat cerebral cortex
Measurement: Ki = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 342.18, ALogP 3.16, HBA 2, HBD 1, PSA 37.91, QED 0.65
Compound (SMILES): N#CCC(=O)NN1C(=O)c2c(c3c4cccc(O)c4n(C4OC(CO)C(O)C(O)C4O)c3c3[nH]c4c(O)cccc4c23)C1=O
InChIKey: PVCBVVOYHUBQJQ-UHFFFAOYSA-N
Target: DNA topoisomerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11387
Assay: In vitro activity against topoisomerase-1 mediated cleavage of supercoiled pBR322 plasmid DNA
Measurement: EC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 601.53, ALogP 0.35, HBA 12, HBD 8, PSA 241.6, QED 0.13
Compound (SMILES): CC(C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(C)C)[C@@H](C)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccccc1)C(=O)O
InChIKey: XEFFVUBJASKAER-PJYWNUNCSA-N
Target: Calcitonin gene-related peptide type 1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q16602
Assay: CGRP1 receptor affinity on human neuroblastoma cells SK-N-MC, which selectively express the human CGRP1 receptor.
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 1184.27