lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Br)cc2)CS1
InChIKey: WOIMZSMDPIJLFO-GFCCVEGCSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 481.4, ALogP 2.74, HBA 6, HBD 2, PSA 99.99, QED 0.69
Compound (SMILES): CC(C)(NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JJTWETADXAELLS-UHFFFAOYSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 450.97, ALogP 3.02, HBA 6, HBD 2, PSA 99.99, QED 0.73
Compound (SMILES): CC1=C[C@@H]2Cc3nc4cc(F)ccc4c(N)c3[C@H](C1)C2
InChIKey: CPGLYAIYMGVIIO-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human serum butyrylcholinesterase using butyrylthiocholine iodide as substrate by Ellman's method
Measurement: IC50 = 138 nM (pChEMBL 6.860000133514404)
Descriptors: MW 268.33, ALogP 3.95, HBA 2, HBD 1, PSA 38.91, QED 0.73
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Binding affinity towards human MC4R in an in vitro assay with cellular components measured by scintillation proximity assay in vitro assay with cellular components
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Agonist activity at human cloned adrenergic alpha-1B receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation of Retinoid X receptor RXR beta
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: YBZJNASHMOQSEV-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 48.98 nM (pChEMBL 7.309999942779541)
Descriptors: MW 213.28, ALogP 2.46, HBA 2, HBD 2, PSA 54.7, QED 0.71
Compound (SMILES): O=C1CC(CN2CCC(c3noc4cc(F)ccc34)CC2)Cc2sccc21
InChIKey: UUWNMTNBWJAYKN-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine choroid plexus
Measurement: Ki = 112.2 nM (pChEMBL 6.949999809265137)
Descriptors: MW 384.48, ALogP 4.65, HBA 5, HBD 0, PSA 46.34, QED 0.66
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Displacement of [3H]-diltiazem from human Cav1.2 channel
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation of Retinoid X receptor RXR beta
Measurement: EC50 = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)oc(=O)c1ccc(C)cc12
InChIKey: WFUIRMQOOAUKII-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membranes
Measurement: Ki = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 352.47, ALogP 6.21, HBA 3, HBD 1, PSA 50.44, QED 0.33
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WREHREIPYKSRLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Binding affinity was determined for cannabinoid receptor 2
Measurement: Ki = 2.24 nM (pChEMBL 8.649999618530273)
Descriptors: MW 366.55, ALogP 7.24, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor RXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P28702
Assay: Transcriptional activation of Retinoid X receptor RXR beta
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: SXPWQXVCFMMCEE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to Rattus norvegicus (rat) alpha1D adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): Cc1ccc(C2=NN=C(NC(=O)[C@@H](C)NS(=O)(=O)c3ccccc3)SC2)cc1
InChIKey: PDKBAEDNMKVROV-CQSZACIVSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 416.53, ALogP 2.29, HBA 6, HBD 2, PSA 99.99, QED 0.78
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: In vitro binding affinity towards alpha-1B adrenergic receptor of hamster clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of human plasma plasmin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 4, PSA 104.99, QED 0.44
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(F)cc2)CS1
InChIKey: LEDMBBYIVRLZAS-GFCCVEGCSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 420.49, ALogP 2.12, HBA 6, HBD 2, PSA 99.99, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 131.83 nM (pChEMBL 6.880000114440918)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: In vitro agonist potency towards Alpha-1A adrenergic receptor in canine prostate
Measurement: EC50 = 21.88 nM (pChEMBL 7.659999847412109)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Mus musculus
UniProt: P32300
Assay: In vitro agonistic activity against opioid receptor delta of mouse vas deferens
Measurement: IC50 = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Concentration necessary to produce 50% of the Emax value, i.e. to stimulate [35S]GTP-gamma-S, binding to recombinant human Opioid receptor kappa 1 expressed in CHO cells
Measurement: EC50 = 117 nM (pChEMBL 6.929999828338623)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-LBPRGKRZSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): CC(C)[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JOKZNFFZUNYVMR-GOSISDBHSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 465, ALogP 3.27, HBA 6, HBD 2, PSA 99.99, QED 0.68
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: The compound was tested on recombinant human alpha4-beta4 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: The compound was tested on recombinant human alpha4-beta2 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C[C@H](NS(=O)(=O)Cc1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: GINBTQGVSPUJLE-ZDUSSCGKSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 450.97, ALogP 2.77, HBA 6, HBD 2, PSA 99.99, QED 0.71
Compound (SMILES): C[C@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)s2)CS1
InChIKey: WJWOJAKOSRCFKB-JTQLQIEISA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 442.98, ALogP 2.69, HBA 7, HBD 2, PSA 99.99, QED 0.74
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(Cl)cc2)CS1
InChIKey: JXHAGXRDZALSLG-GFCCVEGCSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 436.95, ALogP 2.63, HBA 6, HBD 2, PSA 99.99, QED 0.75
Compound (SMILES): C[C@@H](NS(=O)(=O)c1ccccc1)C(=O)NC1=NN=C(c2ccc(C#N)cc2)CS1
InChIKey: IIABJCHWKFZJBK-CYBMUJFWSA-N
Target: Matrix metalloproteinase-14 (SINGLE PROTEIN), Homo sapiens
UniProt: P50281
Assay: In vitro inhibitory activity against the ectodomain of the human matrix metalloprotease-14
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 427.51, ALogP 1.85, HBA 7, HBD 2, PSA 123.78, QED 0.75
Compound (SMILES): CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)([O-])OCC[N+](C)(C)C)OC
InChIKey: MHFRGQHAERHWKZ-HHHXNRCGSA-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 = 15.8 nM (pChEMBL 7.800000190734863)
Descriptors: MW 523.74, ALogP 6.49, HBA 6, HBD 0, PSA 77.05, QED 0.07
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)]
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 208.21, ALogP 1.8, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Binding affinity towarda alpha-1D adrenergic receptor
Measurement: Ki = 5.95 nM (pChEMBL 8.220000267028809)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: SISHUQWGICPIJE-ZFWHIUCFSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26684
Assay: Ability to displace [125I]ET1 from the rat endothelin A receptor expressed in rat aorta smooth muscle cells.
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 564.68, ALogP 4.25, HBA 7, HBD 1, PSA 105.61, QED 0.39
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Porcine Elastase
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Sus scrofa
UniProt: P35463
Assay: Ability to displace endothelin ([125I]ET-3) from endothelin B receptor derived from cerebellar tissue of porcine.
Measurement: IC50 = 0.29 nM (pChEMBL 9.539999961853027)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P62813
Assay: Compound was evaluated for inhibition of rat Gabra1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Compound was evaluated for inhibition of human PDE4D in an in vitro cell free assay measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Agonist activity at human cloned adrenergic Alpha-1D receptor expressed in CHO cells assessed as calcium mobilization by FLIPR
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of human SERT expressed in HEK293 cells preincubated for 30 mins followed by fluorescent substrate addition measured after 30 mins by plate reader analysis
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WREHREIPYKSRLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Displacement of [3H]CP-55940 from CB1 receptor in rat brain synaptosomes
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 366.55, ALogP 7.24, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor RXR-gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P48443
Assay: Transcriptional activation of Retinoid X receptor RXR gamma
Measurement: EC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CC(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: SXPWQXVCFMMCEE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity to Cricetinae (hamster) alpha1B adrenoreceptor by radioligand displacement assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 2.84, HBA 2, HBD 2, PSA 57.78, QED 0.87
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro binding affinity towards alpha-1D adrenergic receptor of rat clone in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 4, PSA 104.99, QED 0.44
Compound (SMILES): CCS(=O)(=O)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: DWUSTUPZNLOYSI-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki = 1698.24 nM (pChEMBL 5.769999980926514)
Descriptors: MW 305.4, ALogP 2.64, HBA 3, HBD 2, PSA 74.85, QED 0.91
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15823
Assay: In vitro agonist potency towards Alpha-1B adrenergic receptor in rat spleen
Measurement: EC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity at mu opioid receptor (unknown origin)
Measurement: Ki = 0.01 nM (pChEMBL 11)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was evaluated by measuring the ability to displace [3H]DAMGO radioligand binding from Opioid receptor mu 1 in guinea pig brain membranes
Measurement: Ki = 23.7 nM (pChEMBL 7.619999885559082)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: The compound was tested on recombinant human alpha4-beta2 cell lines of Human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-N
Target: Mitogen-activated protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P28482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of the ERK Signaling Pathway using a Homogeneous Screening Assay. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 208.21, ALogP 1.8, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against serotonin 5-hydroxytryptamine 1A receptor in rat hippocampus membrane using [3H]8-OH-DPAT as radioligand
Measurement: IC50 = 0.54 nM (pChEMBL 9.270000457763672)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Chymotrypsinogen A (SINGLE PROTEIN), Bos taurus
UniProt: P00766
Assay: Compound was evaluated for inactivation of bovine alpha-Chymotrypsin Kinetic constant(Ki)
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Binding assay performed using human Endothelin A receptor (hETA) expressed in chinese hamster ovary cells(CHO).
Measurement: IC50 = 0.078 nM (pChEMBL 10.109999656677246)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity towards human HTR2C in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: Binding affinity towards human NPY1R in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: Agonist activity at human cloned adrenergic alpha-2A receptor expressed in CHOK1 cells by beta-lactamase reporter gene assay
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of Retinoic acid receptor RAR alpha
Measurement: EC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26255
Assay: Agonist activity at rat beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of Retinoic acid receptor RAR alpha
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCCCCCC(C)(C)c1cc(O)c2c(c1)OC(C)(C)c1ccc(C)cc1-2
InChIKey: WREHREIPYKSRLY-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Mus musculus
UniProt: P47936
Assay: Displacement of [3H]CP-55940 from CB2 receptor in mouse spleen membranes
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 366.55, ALogP 7.24, HBA 2, HBD 1, PSA 29.46, QED 0.55
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10276
Assay: Transcriptional activation of Retinoic acid receptor RAR alpha
Measurement: EC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-2A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08913
Assay: In vitro binding affinity towards alpha-2A adrenergic receptor of human clone in radioligand binding assay
Measurement: Ki = 954.99 nM (pChEMBL 6.019999980926514)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): N=C(N)c1ccc2cc(C(=O)Nc3ccc(CN)cc3)ccc2c1
InChIKey: NLBDETRVUYOIHQ-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition of human plasma thrombin using pyroGlu-Pro-Arg-p-NA.HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: IC50 > 62000 nM (pChEMBL 4.208000183105469)
Descriptors: MW 318.38, ALogP 2.83, HBA 3, HBD 4, PSA 104.99, QED 0.44
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: In vitro agonist potency towards Alpha-1D adrenergic receptor in rat aorta
Measurement: EC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity at delta opioid receptor (unknown origin)
Measurement: Ki = 13.3 nM (pChEMBL 7.880000114440918)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]U-69593 radioligand binding from Opioid receptor kappa 1 in guinea pig brain membranes
Measurement: Ki = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): C#Cc1cncc(C2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-UHFFFAOYSA-N
Target: Acetylcholine receptor; alpha1/beta1/delta/gamma (PROTEIN COMPLEX), Homo sapiens
UniProt: P11230
Assay: The compound was tested on recombinant human alpha-1-beta-1-gamma-delta cell lines of human embryonic kidney for nicotinic acetylcholine receptor agonist functional potency
Measurement: EC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-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 = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 208.21, ALogP 1.8, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity to rat Dopamine receptor D2 expressed in CHO cells was determined using [125 I ] iodosulpride as radioligand
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Chymotrypsinogen B (SINGLE PROTEIN), Bos taurus
UniProt: P00767
Assay: In vitro inhibition of bovine alpha chymotrypsin.
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Binding assay performed using human Endothelin B receptor (hETB) expressed in chinese hamster ovary cells(CHO)
Measurement: IC50 = 0.28 nM (pChEMBL 9.550000190734863)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity towards human ADORA1 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P15207
Assay: Binding affinity towards rat Ar in an in vitro cell free assay measured by fluorescence polarization method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: O02824
Assay: Agonist activity at rabbit urethra adrenergic alpha1A receptor
Measurement: EC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q28524
Assay: Agonist activity at rhesus monkey beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay
Measurement: EC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 = 10 nM (pChEMBL 8)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10826
Assay: Transcriptional activation of Retinoic acid receptor RAR beta
Measurement: EC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): O=S(=O)(CC(F)(F)F)Nc1cccc2c1CCCC2c1c[nH]cn1
InChIKey: ZTIJSDAZRCWHKE-UHFFFAOYSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19328
Assay: In vitro binding affinity towards alpha-2B adrenergic receptor of rat neonatal lung in radioligand binding assay
Measurement: Ki < 10000 nM (pChEMBL 5)
Descriptors: MW 359.37, ALogP 3.18, HBA 3, HBD 2, PSA 74.85, QED 0.88
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Binding affinity towards rat submaxillary gland Alpha-1 adrenergic receptor; value ranges from (0.009 - 0.015)
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity to kappa opioid receptor (unknown origin)
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): COc1cccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(OC)CCC(=O)C3
InChIKey: INUCRGMCKDQKNA-CEMLEFRQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: In vivo binding affinity was evaluated by measuring the ability to displace [3H]DPDPE radioligand binding from delta opioid receptor in guinea pig brain membranes
Measurement: Ki = 61.1 nM (pChEMBL 7.210000038146973)
Descriptors: MW 355.48, ALogP 3.11, HBA 4, HBD 0, PSA 38.77, QED 0.83
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P07550
Assay: Binding affinity towards human ADRB2 in an in vitro assay with cellular components measured by radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1ccc(/C=C/C(=O)O)cc1OC
InChIKey: HJBWJAPEBGSQPR-GQCTYLIASA-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 = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 208.21, ALogP 1.8, HBA 3, HBD 1, PSA 55.76, QED 0.77
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards rat 5-hydroxytryptamine 2A receptor was evaluated using [3H]- ketanserin as radioligand
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Chymase (SINGLE PROTEIN), Homo sapiens
UniProt: P23946
Assay: Compound was tested by chromogenic assay for the inhibition of human Serine protease chymase
Measurement: IC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin A receptor of MMQ cells.
Measurement: IC50 = 0.48 nM (pChEMBL 9.319999694824219)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32
Compound (SMILES): Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)[C@H](O)c3ccccc3)[C@H]2SC1
InChIKey: OLVCFLKTBJRLHI-AXAPSJFSSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 in an in vitro assay with cellular components measured by scintillation proximity assay
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 462.51, ALogP -0.23, HBA 10, HBD 3, PSA 150.54, QED 0.37
Compound (SMILES): Cc1cccc(Nc2ccncc2S(=O)(=O)NC(=O)NC(C)C)c1
InChIKey: NGBFQHCMQULJNZ-UHFFFAOYSA-N
Target: Nuclear receptor subfamily 1 group I member 2 (SINGLE PROTEIN), Homo sapiens
UniProt: O75469
Assay: Binding affinity towards human NR1I2 in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 348.43, ALogP 2.53, HBA 5, HBD 3, PSA 100.19, QED 0.77
Compound (SMILES): CCS(=O)(=O)Nc1cccc(Cc2c[nH]cn2)c1
InChIKey: ROUIPNDCVDWYEH-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: Antagonist activity at rat spleen adrenergic alpha1A receptor
Measurement: Kd = 3981.07 nM (pChEMBL 5.400000095367432)
Descriptors: MW 265.34, ALogP 1.76, HBA 3, HBD 2, PSA 74.85, QED 0.86
Compound (SMILES): COc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: UPVFFMLTSPBEBW-TWHHPHDDSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 368.52, ALogP 6.03, HBA 2, HBD 1, PSA 46.53, QED 0.51
Compound (SMILES): O=S(=O)(Nc1ccc(CCNC[C@H](O)c2cccnc2)cc1)c1ccc(-c2nc(-c3ccc(C(F)(F)F)cc3)cs2)cc1
InChIKey: MSOUIIHPMJCUNI-LJAQVGFWSA-N
Target: Beta-3 adrenergic receptor (SINGLE PROTEIN), Macaca mulatta
UniProt: Q28524
Assay: Agonist activity at rhesus monkey beta3 adrenergic receptor expressed in CHO cells assessed as accumulation of cAMP after 30 mins by TR-FRET assay in presence of 40% serum
Measurement: EC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 624.71, ALogP 6.56, HBA 7, HBD 3, PSA 104.21, QED 0.14
Compound (SMILES): CCCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: HNODNXQAYXJFMQ-LQUSFLDPSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 = 192 nM (pChEMBL 6.71999979019165)
Descriptors: MW 396.57, ALogP 6.81, HBA 2, HBD 1, PSA 46.53, QED 0.41
Compound (SMILES): CCOc1cc2c(cc1/C(C)=C\C=C\C(C)=C\C(=O)O)C(C)(C)CCC2(C)C
InChIKey: FBMOYGVRPZARPX-SFTNPHNRSA-N
Target: Retinoic acid receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P13631
Assay: Transcriptional activation of Retinoic acid receptor RAR gamma
Measurement: EC50 = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 382.54, ALogP 6.42, HBA 2, HBD 1, PSA 46.53, QED 0.46
Compound (SMILES): CS(=O)(=O)Nc1c(O)ccc2c1CCCC2C1=NCCN1
InChIKey: OQFCXJDXHCDLHX-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Mesocricetus auratus
UniProt: P18841
Assay: Binding affinity towards hamster cloned Alpha-1B adrenergic receptor; value ranges from (2.0 -4.4)
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 309.39, ALogP 1.19, HBA 5, HBD 3, PSA 90.79, QED 0.73
Compound (SMILES): CO[C@@]12CCC(=O)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(C)[C@@H]2C5
InChIKey: DENICFHULARDRG-WEZQJLTASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]-DAMGO from recombinant human MOR expressed in CHO cell membranes after 60 mins by liquid scintillation counting
Measurement: Ki = 0.25 nM (pChEMBL 9.600000381469727)
Descriptors: MW 329.4, ALogP 1.79, HBA 5, HBD 1, PSA 59, QED 0.85
Compound (SMILES): C#Cc1cncc([C@@H]2CCCN2C)c1
InChIKey: NUPUDYKEEJNZRG-LBPRGKRZSA-N
Target: Neuronal acetylcholine receptor; alpha2/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P30926
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha2-beta4
Measurement: EC50 = 3200 nM (pChEMBL 5.5)
Descriptors: MW 186.26, ALogP 1.83, HBA 2, HBD 0, PSA 16.13, QED 0.62
Compound (SMILES): COc1ccc(/C=C/C(=O)Nc2ccccc2C(=O)O)cc1OC
InChIKey: NZHGWWWHIYHZNX-CSKARUKUSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity towards human SLC6A3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 327.34, ALogP 3.05, HBA 4, HBD 2, PSA 84.86, QED 0.8
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(c2ccccn2)CC1
InChIKey: KKPMYWNQZNRGIK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Agonist activity at human 5-HT1A receptor expressed in CHO cells assessed as inhibition of forskolin-stimulated cAMP accumulation after 15 mins by ELISA
Measurement: EC50 = 0.7762 nM (pChEMBL 9.109999656677246)
Descriptors: MW 365.52, ALogP 4.11, HBA 4, HBD 0, PSA 28.6, QED 0.77
Compound (SMILES): CCCCCCC(NC(=O)c1ccc(C#N)cc1)C(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCC
InChIKey: MXDAOEAHZKUMCQ-PMCHYTPCSA-N
Target: Cathepsin G (SINGLE PROTEIN), Homo sapiens
UniProt: P08311
Assay: Compound was tested by chromogenic assay for the inhibition of serine proteases like Human cathepsin G
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 505.66, ALogP 4.94, HBA 5, HBD 2, PSA 108.29, QED 0.28
Compound (SMILES): CCCCCS(=O)(=O)N(CCC)CCN1C[C@H](c2ccc3c(c2)OCO3)[C@@H](C(=O)O)[C@@H]1c1ccc(OC)c(F)c1
InChIKey: JVWVTPZZEHLARL-OFEZKSIWSA-N
Target: Endothelin receptor type B (SINGLE PROTEIN), Homo sapiens
UniProt: P24530
Assay: Ability to block the ET-1-induced hydrolysis of inositol phosphate in Endothelin B receptor of chinese hamster ovary(CHO) cells.
Measurement: IC50 = 1.28 nM (pChEMBL 8.890000343322754)
Descriptors: MW 578.7, ALogP 4.64, HBA 7, HBD 1, PSA 105.61, QED 0.32