lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-ZBFHGGJFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of [3H]QNB in rat myocardium
Measurement: Ki = 1372 nM (pChEMBL 5.860000133514404)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[C@](O)(C(=O)O[C@@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-GDBMZVCRSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of [3H]QNB in rat myocardium
Measurement: Ki = 934 nM (pChEMBL 6.03000020980835)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[N+](C)(C)C[C@H](N)CC(=O)[O-]
InChIKey: DAWBGYHPBBDHMQ-ZCFIWIBFSA-N
Target: Carnitine O-palmitoyltransferase 1, muscle isoform (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q63704
Assay: Maximal inhibition of rat CPT1A
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 160.22, ALogP -1.84, HBA 3, HBD 1, PSA 66.15, QED 0.49
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@H](/C=C/C(=O)N[C@H]1CCCCNC1=O)Cc1ccc(Cl)cc1
InChIKey: ATMHFQDWDFHUDF-BBDDESMNSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro inhibition of [125I]NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 589.96, ALogP 5.4, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): CC(Cc1c[nH]c2ccccc12)(NC(=O)OC1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2)C(=O)NCCc1ccccc1.O
InChIKey: NYBLKWCDFNPPGD-FIXKCEMJSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Half-maximal inhibition of specific binding of [125I]bolton hunter CCK-8 to rat pancreas cholecystokinin type A receptor
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 499.66, ALogP 5.38, HBA 3, HBD 3, PSA 83.22, QED 0.39
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: BWQNSMPVLDMOJV-ASDGIDEWSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: Binding affinity towards Cholecystokinin type B receptor by displacement of [125I]BH-CCK-8 from human jurkat cells
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 604.66, ALogP 0.38, HBA 6, HBD 6, PSA 203.79, QED 0.16
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)[C@@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-SBHAEUEKSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): Cc1cc(SC2=C(O)O[C@](CCc3ccc(O)cc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1N
InChIKey: VNWVSPQAFZAGQN-MHZLTWQESA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity towards HIV protease was determined
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 469.65, ALogP 6.42, HBA 6, HBD 3, PSA 92.78, QED 0.42
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)c1ccccc1
InChIKey: GLNNVWJESATJTC-SJORKVTESA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 32.5 nM (pChEMBL 7.489999771118164)
Descriptors: MW 370.4, ALogP 2.07, HBA 4, HBD 4, PSA 115.73, QED 0.4
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIKey: VBZAORRCTGPSQY-MSOLQXFVSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 22.5 nM (pChEMBL 7.650000095367432)
Descriptors: MW 384.43, ALogP 1.94, HBA 4, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): O=C1CCCN1CC#CC[C@@H]1CCCN1
InChIKey: QUNNKIIZGPBYSY-LLVKDONJSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards M2 receptor in rat brainstem
Measurement: Ki = 5640 nM (pChEMBL 5.25)
Descriptors: MW 206.29, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C1CCCN1CC#CC[C@@H]1CCCCN1
InChIKey: MCBPVVDYNHLGEL-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards M2 receptor in rat brainstem
Measurement: Ki = 15800 nM (pChEMBL 4.800000190734863)
Descriptors: MW 220.32, ALogP 1.14, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CN1CCCC[C@H]1CC#CCN1CCCC1=O
InChIKey: QFYLZRHSADPAHY-ZDUSSCGKSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards M2 receptor in rat brainstem
Measurement: Ki = 7060 nM (pChEMBL 5.150000095367432)
Descriptors: MW 234.34, ALogP 1.49, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CN1CCC[C@H]1CC#CCN1CCCC1=O
InChIKey: FBTVOQXINZWZAL-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards M2 receptor in rat brainstem
Measurement: Ki = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 220.32, ALogP 1.1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): Br.Cc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: FSSAYAPHELHNQD-KKJWGQAZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Br.CC(C)(C)c1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: SZJRAVQDIZTUPM-WJKBNZMCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 1380 nM (pChEMBL 5.860000133514404)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H]1CCc2ccccc21)C(N)=O
InChIKey: WQBAJJUMZMRMSM-VRWYXATPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 530 nM (pChEMBL 6.28000020980835)
Descriptors: MW 1373.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@@H]1CCc2ccccc21)C(N)=O
InChIKey: NUMNASDCUREGFZ-VRWYXATPSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 1373.69
Compound (SMILES): Br.CCc1cc2c(s1)CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21
InChIKey: JIUMPKHLZSBSMZ-YNDBEVAQSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCC[C@@H]1O)C(=O)O
InChIKey: NFIKZROQWRUGJB-MEBNVULWSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells determined by competitive inhibition of 1 nM [3H]DPDPE.
Measurement: IC50 = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 625.72, ALogP 0.12, HBA 8, HBD 8, PSA 220.18, QED 0.13
Compound (SMILES): CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@]1(NC(=O)[C@H](N)Cc2ccc(O)cc2)CCCC[C@H]1O)C(=O)O
InChIKey: UBYPEAFMSXTETH-LDTXEAIHSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity against rat Opioid receptor delta 1 expressed in CHO cells determined by competitive inhibition of 1 nM [3H]DPDPE.
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 639.75, ALogP 0.51, HBA 8, HBD 8, PSA 220.18, QED 0.14
Compound (SMILES): COc1cc(C(=O)N2CCO[C@](CCN3CCC4(CC3)c3ccccc3C[S@@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-OXCVABKISA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 2 of male guinea pig lung membrane
Measurement: IC50 = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): COc1cc(C(=O)N2CCO[C@@](CCN3CCC4(CC3)c3ccccc3C[S@+]4[O-])(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: RWSBBXFLRGQFQP-PWOKGZDBSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q64077
Assay: The compound was evaluated in vitro for its ability to displace [3H]SP from Tachykinin receptor 2 of male guinea pig lung membrane
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 673.66, ALogP 6.03, HBA 7, HBD 0, PSA 83.53, QED 0.27
Compound (SMILES): CCC1=C(C(C)C)/C(=C/C(C)=C\C=C\C(C)=C\C(=O)O)CCC1
InChIKey: OZUIXDDSOLQKNK-OPNVAXOVSA-N
Target: Cellular retinoic acid-binding protein 1 (SINGLE PROTEIN), Mus musculus
UniProt: P62965
Assay: Inhibition of [3H]ATRA binding to murine Cytoplasmic retinoic acid binding protein (CRABP) type 1
Measurement: Kd > 200 nM (pChEMBL 6.698999881744385)
Descriptors: MW 314.47, ALogP 5.99, HBA 1, HBD 1, PSA 37.3, QED 0.48
Compound (SMILES): O=C1C[C@H](O)C[C@@H](CCc2c(Cl)cc(Cl)cc2OCc2ccc(F)cc2)O1
InChIKey: YOFPIUPACOQONI-HZPDHXFCSA-N
Target: 3-hydroxy-3-methylglutaryl-coenzyme A reductase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P51639
Assay: Inhibition of solubilized, partially purified rat liver HMG-CoA reductase
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 413.27, ALogP 4.71, HBA 4, HBD 1, PSA 55.76, QED 0.7
Compound (SMILES): COc1ccc(-c2ccc3c(c2)CN(C(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)[C@H](C(=O)O)C3)cc1
InChIKey: CGEAURAKLLDRQE-UIOOFZCWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 474.56, ALogP 3.59, HBA 5, HBD 3, PSA 113.09, QED 0.5
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccc(F)cc3)ccc2C[C@H]1C(=O)O
InChIKey: ZHBMQILIPHSQJF-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 462.52, ALogP 3.72, HBA 4, HBD 3, PSA 103.86, QED 0.54
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2cc(-c3ccccc3)ccc2C[C@H]1C(=O)O
InChIKey: FMZZUYRGAFKBEJ-DQEYMECFSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 635 nM (pChEMBL 6.199999809265137)
Descriptors: MW 444.53, ALogP 3.58, HBA 4, HBD 3, PSA 103.86, QED 0.56
Compound (SMILES): COc1c(Br)cc2c(c1Br)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: VAQUOHIPGUNOLA-ROUUACIJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 1670 nM (pChEMBL 5.78000020980835)
Descriptors: MW 556.25, ALogP 3.45, HBA 5, HBD 3, PSA 113.09, QED 0.52
Compound (SMILES): COc1ccc2c(c1)CN(C(=O)[C@@H](N)Cc1c(C)cc(O)cc1C)[C@H](C(=O)O)C2
InChIKey: GXOHMQXINVOICA-PMACEKPBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 2870 nM (pChEMBL 5.539999961853027)
Descriptors: MW 398.46, ALogP 1.93, HBA 5, HBD 3, PSA 113.09, QED 0.71
Compound (SMILES): Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2c(cc(Br)c(O)c2Br)C[C@H]1C(=O)O
InChIKey: PGRCDRUJAVJRKB-IRXDYDNUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Compound was evaluated for binding affinity towards Opioid receptor mu 1 by displacing 125 I-FK-33824
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 542.22, ALogP 3.15, HBA 5, HBD 4, PSA 124.09, QED 0.47
Compound (SMILES): C[C@@H](C[C@H](NC(=O)N[C@@H](C[C@H](C)C(=O)O)C(=O)O)C(=O)O)C(=O)O
InChIKey: XQSFUWWZMNQGGW-XAMCCFCMSA-N
Target: Glutamate carboxypeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q04609
Assay: Binding affinity to NAALADase
Measurement: Ki = 1109 nM (pChEMBL 5.960000038146973)
Descriptors: MW 348.31, ALogP -0.59, HBA 5, HBD 6, PSA 190.33, QED 0.3
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-AIQXTLEGSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): CCN1CCC[C@@H]1CNC(=O)c1cc(I)ccc1OC
InChIKey: JHMTYLJMPBFCTD-GFCCVEGCSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Inhibition of [3H](S)-sulpiride binding in striatal homogenates of rat brain
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 388.25, ALogP 2.51, HBA 3, HBD 1, PSA 41.57, QED 0.79
Compound (SMILES): CSCC[C@H](NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H](NC(=O)[C@H](S)NC(=O)[C@@H](N)CCCCN)C(C)C)C(=O)O
InChIKey: AFEXYTZJFRSLAP-NNIVGBBESA-N
Target: Protein farnesyltransferase (PROTEIN COMPLEX), Rattus norvegicus
UniProt: Q02293
Assay: Inhibition of farnesyl transferase (FTase) of rat brain
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 624.83, ALogP 0.23, HBA 9, HBD 7, PSA 196.95, QED 0.08
Compound (SMILES): Nc1ncnc2c1ncn2[C@H]1[C@H](O)[C@H](O)[C@@H](CO)[C@@H]1F
InChIKey: LFSGVDMIBZBPPJ-HRJHIDMESA-N
Target: NS5 (SINGLE PROTEIN), Zika virus
UniProt: A0A143MHK7
Assay: Inhibition of RNA-dependent RNA polymerase in ZIKV SL0612 infected in African green monkey Vero cells assessed as reduction in virus-induced cytopathic effect measured after 96 hrs post-infection by MTS assay
Measurement: EC50 = 2540 nM (pChEMBL 5.590000152587891)
Descriptors: MW 283.26, ALogP -1.37, HBA 8, HBD 4, PSA 130.31, QED 0.53
Compound (SMILES): COc1cc2c3c(c1)-c1c(ccc(O)c1O)CC3N(C)CC2
InChIKey: QGJWYJSOGNAUCY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Agonist activity at rat dopamine D2(short) receptor expressed in CHOK1 cells by [35S]GTPgammaS binding assay
Measurement: EC50 = 114 nM (pChEMBL 6.940000057220459)
Descriptors: MW 297.35, ALogP 2.86, HBA 4, HBD 2, PSA 52.93, QED 0.79
Compound (SMILES): C[C@H](c1ccccc1)[C@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: VPKHEHMSYIDIAS-CKRZHRKOSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity measured against Opioid receptor mu 1 using guinea pig ileum assay (GPI).
Measurement: IC50 = 48300 nM (pChEMBL 4.320000171661377)
Descriptors: MW 659.83, ALogP 1.67, HBA 9, HBD 7, PSA 199.95, QED 0.21
Compound (SMILES): C[C@H](c1ccc([N+](=O)[O-])cc1)[C@@H]1NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2ccc(O)cc2)C(C)(C)SSC(C)(C)[C@@H](C(=O)O)NC1=O
InChIKey: YOHHACNTFXDZSG-UPNDPRHASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Inhibitory activity measured against Opioid receptor mu 1 using guinea pig ileum assay (GPI).
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 704.83, ALogP 1.58, HBA 11, HBD 7, PSA 243.09, QED 0.12
Compound (SMILES): CN1CC[C@H](c2ccc(Cl)cc2)[C@@H](CO)C1
InChIKey: MVNHJEXPDKVMJY-DGCLKSJQSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake of [3H]5-HT by serotonin transporter in nerve endings obtained from rat brain.
Measurement: Ki = 1550 nM (pChEMBL 5.809999942779541)
Descriptors: MW 239.75, ALogP 2.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): COc1cccc2c1CCC1CN(CCn3c(=O)[nH]c4ccsc4c3=O)CC21
InChIKey: CAEZRWQRXPFXAO-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Binding affinity to hamster alpha-1B adrenergic receptor
Measurement: Ki = 1.63 nM (pChEMBL 8.789999961853027)
Descriptors: MW 397.5, ALogP 2.42, HBA 6, HBD 1, PSA 67.33, QED 0.73
Compound (SMILES): OC[C@@H]1C2CCC3CCC1N(C/C2=C\c1ccc(-c2ccccc2)cc1)C3
InChIKey: HMYQAZJCQGMLQI-FCRPVWAHSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Ability to inhibit [3H]5-HT reuptake at serotonin transporter from rat brain
Measurement: Ki = 1544 nM (pChEMBL 5.809999942779541)
Descriptors: MW 359.51, ALogP 4.85, HBA 2, HBD 1, PSA 23.47, QED 0.85
Compound (SMILES): F[C@@H]1CN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC[C@@H]1NCc1ccccc1C(F)(F)F
InChIKey: XMNHYMRSXOCEGF-NOZRDPDXSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 500.54, ALogP 4.9, HBA 5, HBD 2, PSA 61.77, QED 0.34
Compound (SMILES): CN(Cc1ccccc1C(F)(F)F)[C@H]1CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)C[C@H]1F
InChIKey: UFYHSHPKWNIZHL-RSXGOPAZSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Homo sapiens
UniProt: P28222
Assay: Displacement of specific [3H]5-HT binding to cloned human 5-hydroxytryptamine 1B receptor expressed in CHO cells
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 514.57, ALogP 5.24, HBA 5, HBD 1, PSA 52.98, QED 0.33
Compound (SMILES): CC(=O)O[C@H]1CC2CC1CN2C
InChIKey: QDLIBTCSVUNEMX-HACHORDNSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M3 transfected with CHO cell
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 169.22, ALogP 0.64, HBA 3, HBD 0, PSA 29.54, QED 0.54
Compound (SMILES): CC(=O)O[C@@H]1CC2CC1N(Cc1ccccc1)C2
InChIKey: XFDLNDUXOKYOCU-YMAMQOFZSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M3 transfected with CHO cell
Measurement: Ki = 47600 nM (pChEMBL 4.320000171661377)
Descriptors: MW 245.32, ALogP 2.21, HBA 3, HBD 0, PSA 29.54, QED 0.76
Compound (SMILES): CN1CC2CC1C[C@@H]2OC(=O)C(C)(c1ccccc1)c1ccccc1
InChIKey: GVNGZGPVJXWAOP-GQOXECLESA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M3 transfected with CHO cell
Measurement: Ki = 0.533 nM (pChEMBL 9.270000457763672)
Descriptors: MW 335.45, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): CN1CC2CC1[C@H](OC(=O)C(C)(c1ccccc1)c1ccccc1)C2
InChIKey: VERXRKORTGMYCE-RRWXTXHCSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: Inhibition of [3H]QNB binding to Muscarinic acetylcholine receptor M3 transfected with CHO cell
Measurement: Ki = 8.33 nM (pChEMBL 8.079999923706055)
Descriptors: MW 335.45, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.8
Compound (SMILES): COc1ccc([S@+]([O-])c2ccc(C(C#N)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: UXBPYISKBNGZMG-VALFACCDSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 7.14 nM (pChEMBL 8.149999618530273)
Descriptors: MW 436.62, ALogP 5.51, HBA 4, HBD 0, PSA 59.32, QED 0.56
Compound (SMILES): COc1ccc([S@+]([O-])c2ccc(C(=O)C3CCN(C4CCCCC4)CC3)cc2)cc1
InChIKey: GTJOIOQFIDFYOI-SSEXGKCCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 10.8 nM (pChEMBL 7.96999979019165)
Descriptors: MW 425.59, ALogP 5.09, HBA 4, HBD 0, PSA 52.6, QED 0.48
Compound (SMILES): C=C(c1ccc([S@+]([O-])c2ccc(OC)cc2)cc1)C1CCN(C2CCCCC2)CC1
InChIKey: OLZRBZLJTKELRL-PMERELPUSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity against Muscarinic acetylcholine receptor M2
Measurement: Ki = 0.057 nM (pChEMBL 10.239999771118164)
Descriptors: MW 423.62, ALogP 5.92, HBA 3, HBD 0, PSA 35.53, QED 0.54
Compound (SMILES): CN(C)c1ccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIKey: JJJPQHYVLGYMSL-GMQQYTKMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 588.71, ALogP 4.18, HBA 6, HBD 3, PSA 127.08, QED 0.38
Compound (SMILES): Cc1ccccc1N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: VXGAMVOEHDRISN-KYPHJKQUSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 559.67, ALogP 4.42, HBA 5, HBD 3, PSA 123.84, QED 0.41
Compound (SMILES): CCOC(=O)[C@H](Cc1ccccc1)N1C(=O)C[C@@H]2[C@@H](NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)OC(C)(C)C)CCCN2C1=O
InChIKey: LQQGALPXKQVHIU-FKWFRFQNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 645.76, ALogP 4.08, HBA 7, HBD 3, PSA 150.14, QED 0.28
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
InChIKey: ZILYTDLSNXITMI-QQJNOOCOSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): CC(C)NCc1ccc(C[C@@H]2NC(=O)[C@@H](Cc3ccc4ccccc4c3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](CCCCN)NC(=O)[C@H](NC(=O)CCc3ccc(O)cc3)CSSC[C@@H](C(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@@H]([C@@H](C)O)NC2=O)cc1
InChIKey: HSEUREIITKFFDC-GVZGATEGSA-N
Target: Somatostatin receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P30874
Assay: Tested for ability to bind to 20 uM thick cryostat sections of a membrane pellet of cells transfected with human cloned somatostatin (sst) receptor subtype 2.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1644.98
Compound (SMILES): CC(C)COC(=O)CNC(=O)[C@@H](Cc1ccccc1)CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: MQZOZIODQPLFRF-SSLSWHBASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Tested for binding affinity towards kappa receptor in presence of [3H]EKC radioligand
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 480.65, ALogP 4.17, HBA 5, HBD 2, PSA 78.87, QED 0.5
Compound (SMILES): CC1(C)OC[C@H]([C@@H](CS(=O)(=O)c2ccc(Oc3ccc(OC(F)(F)F)cc3)cc2)N(O)C=O)O1
InChIKey: IVPPTWCRAFCOFJ-RTBURBONSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro selective inhibition against matrix metalloprotease-2 (MMP-2) using fluorimetric assay
Measurement: IC50 = 0.78 nM (pChEMBL 9.109999656677246)
Descriptors: MW 505.47, ALogP 3.52, HBA 8, HBD 1, PSA 111.6, QED 0.31
Compound (SMILES): COC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](C)N1CCC([C@H](C)NC(=O)[C@H](C)N)=CC(Cc2ccccc2)C1)C(C)C)C(C)C
InChIKey: AAROLUGLGDXGEZ-MUOUBGKBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant was determined against HIV-1 protease
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 585.79, ALogP 2.17, HBA 7, HBD 4, PSA 142.86, QED 0.21
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KNHCBYMGWWTGSO-KFIZHRIMSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Binding affinity towards Cholecystokinin type B receptor in rat cortex synaptosomes using [125I]BH-CCK-8 as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: MBFPGOMXVAUTEP-KGZCCBEGSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: pA2 value was calculated from dose-response plots generated by using different concentrations ranging between 1 and 10 uM antagonist.
Measurement: Kd = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 3404.77
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](N)CO)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](C(N)=O)[C@@H](C)O
InChIKey: PSHWUKAXGHEOPB-YSKLCRSUSA-N
Target: Adenylate cyclase type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: O95622
Assay: pA2 value was calculated from dose-response plots generated by using different concentrations ranging between 1 and 10 uM antagonist.
Measurement: Kd = 1412.54 nM (pChEMBL 5.849999904632568)
Descriptors: MW 3328.68
Compound (SMILES): CC[C@H]1NC[C@H](O)[C@@H]1O
InChIKey: DPKVFORGPDPGQG-NGJCXOISSA-N
Target: Glucoamylase (SINGLE PROTEIN), Aspergillus niger
UniProt: P69328
Assay: Inhibitory activity towards Alpha-glucosidase from Aspergillus niger (amyloglucosidase)
Measurement: Ki = 64000 nM (pChEMBL 4.190000057220459)
Descriptors: MW 131.18, ALogP -0.91, HBA 3, HBD 3, PSA 52.49, QED 0.43
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC(C(=O)N[C@H]1c2ccccc2C[C@H]1O)C(O)c1ccccc1
InChIKey: DVQJSJPUAWVJNQ-CWBCXPFJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV protease, using a peptide hydrolysis assay
Measurement: IC50 = 8600 nM (pChEMBL 5.070000171661377)
Descriptors: MW 575.71, ALogP 2.95, HBA 7, HBD 6, PSA 140.15, QED 0.21
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(CCO)[C@H](C)c2ccccc2)c1
InChIKey: BGPBPVLKKWKESV-AIPIOJKYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against dihydrofolate reductase DHFR in Toxoplasma gondii.
Measurement: IC50 = 1470 nM (pChEMBL 5.829999923706055)
Descriptors: MW 439.95, ALogP 4.58, HBA 7, HBD 3, PSA 126.01, QED 0.35
Compound (SMILES): CC[C@@H]1Cc2c(ccc(O)c2O)[C@H](CN)O1
InChIKey: YNUUJSAVGPCWBG-HQJQHLMTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Concentration required to inhibit 50% dopamine receptor D1 activity using cell free homogenate of carp retina
Measurement: EC50 = 142 nM (pChEMBL 6.849999904632568)
Descriptors: MW 223.27, ALogP 1.45, HBA 4, HBD 3, PSA 75.71, QED 0.66
Compound (SMILES): OC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: CLVUFWXGNIFGNC-BIVRFLNRSA-N
Target: Lysosomal alpha-glucosidase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q6P7A9
Assay: Inhibitory activity measured against alpha-glucosidase of rat intestinal maltase by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): CC(C)CC(CC(=O)NO)C(=O)N[C@H]1CCCCNCCCCCNC1=O
InChIKey: BTSJEUPBWNYSTE-LYKKTTPLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of semi-purified human lung fibroblast collagenase
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 384.52, ALogP 1.09, HBA 5, HBD 5, PSA 119.56, QED 0.35
Compound (SMILES): Cc1ccccc1[C@H]1CC[C@@H](C(=O)O)N1C(=O)CNC(=O)[C@@H](S)Cc1ccc(O)cc1
InChIKey: ORFNPOYNWDWXEI-AABGKKOBSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: In vitro inhibition of rat angiotensin I converting enzyme
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 442.54, ALogP 2.47, HBA 5, HBD 4, PSA 106.94, QED 0.49
Compound (SMILES): C[C@]12CC[C@H]3[C@@H](CNC4=C(Cl)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)Nc1c(C(F)(F)F)cccc1C(F)(F)F
InChIKey: FIRKCWVDFVAVJO-QNLPRMKJSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P31213
Assay: Inhibitory activity measured on human steroid 5-alpha-reductase type 2
Measurement: IC50 < 0.1 nM (pChEMBL 10)
Descriptors: MW 562.98, ALogP 7.14, HBA 3, HBD 2, PSA 58.2, QED 0.38
Compound (SMILES): COC(=O)[C@H]1C2C(=O)CC(C[C@H]1c1ccc(Cl)c(Cl)c1)N2C
InChIKey: PFDGXJOTTDWOFC-DZKFTUMYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Inhibition of [3H]citalopram binding to the serotonin transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen.
Measurement: IC50 = 7038 nM (pChEMBL 5.150000095367432)
Descriptors: MW 342.22, ALogP 2.91, HBA 4, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): CCCCn1ccc(-c2c(CO)c(CO)cc3cc(OC)c(OC)cc23)cc1=O
InChIKey: GLQDANQNRADIEB-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibition in vitro of Phosphodiesterase 5 isolated from guinea pig lung
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 397.47, ALogP 3.47, HBA 6, HBD 2, PSA 80.92, QED 0.61
Compound (SMILES): CC(C)OC(=O)[C@H](O)[C@@H](CC1CCCCC1)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](CC(=O)N1CCOCC1)Cc1cccc2ccccc12
InChIKey: NQXSBCTYTMQGGJ-IYGIBWMDSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Tested for inhibition of human plasma renin
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 689.85, ALogP 3.47, HBA 8, HBD 4, PSA 162.95, QED 0.18
Compound (SMILES): CCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CCP(=O)(O)[C@@H](Cc2ccccc2)NC(=O)[C@@H]2CCCN2C(=O)CNC1=O
InChIKey: QLXCQCDAJMULKF-ZJZGAYNASA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Binding constant containing a pseudophenylalanine residue
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 603.66, ALogP 1.12, HBA 6, HBD 4, PSA 165.22, QED 0.37
Compound (SMILES): Oc1ccc2c(c1)C[C@@H]1[C@@H]3CCCC[C@]23CCN1C/C=C/I
InChIKey: QPBQHWRLVDNKCB-KRTMNNNLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards guinea pig Opioid receptor kappa 1 using radioligand [3H]U-69593
Measurement: Ki = 0.037 nM (pChEMBL 10.430000305175781)
Descriptors: MW 409.31, ALogP 4.4, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): CC[C@H](C)[C@H](N)C(=O)N1C[S+]([O-])C[C@H]1C#N
InChIKey: RRQNWILIXWSHFX-CDKBEWALSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of human Dipeptidyl peptidase IV
Measurement: Ki = 440 nM (pChEMBL 6.360000133514404)
Descriptors: MW 243.33, ALogP -0.2, HBA 4, HBD 1, PSA 93.18, QED 0.69
Compound (SMILES): C[C@@H](N)Cn1ccc2cc(F)c(F)cc21
InChIKey: MYZDBEVPJGKIQS-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 210.23, ALogP 2.27, HBA 2, HBD 1, PSA 30.95, QED 0.81
Compound (SMILES): C[C@@H](N)Cn1ccc2c(Cl)c(F)ccc21
InChIKey: BJHBBPWFHWHWOG-SSDOTTSWSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Binding affinity against human 5-hydroxytryptamine 2C receptor using displacement of [3H]DOB
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 226.68, ALogP 2.78, HBA 2, HBD 1, PSA 30.95, QED 0.84
Compound (SMILES): C[C@@H]1C[C@H](N)[C@@H](O)[C@H](O)[C@@H]1O
InChIKey: SRXWNPSUBPQINT-IECVIRLLSA-N
Target: Tissue alpha-L-fucosidase (SINGLE PROTEIN), Homo sapiens
UniProt: P04066
Assay: The compound was tested for the inhibitory activity against alpha-L-Fucosidase in bovine kidney
Measurement: Ki = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 161.2, ALogP -1.56, HBA 4, HBD 4, PSA 86.71, QED 0.35
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@H](C)N2CCCC2)C1
InChIKey: MTYYYARFZLUVMG-HNAYVOBHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 426.39, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): C[C@H]([C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NFYHRIITTGWAQV-OXQOHEQNSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.44, ALogP 4.47, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): C[C@@H]([C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cc1ccc(Cl)c(Cl)c1)N1CCCC1
InChIKey: NFYHRIITTGWAQV-OXJNMPFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 470.44, ALogP 4.47, HBA 4, HBD 0, PSA 53.09, QED 0.65
Compound (SMILES): CCC(=O)N1CCN(C(=O)Cc2ccc(Cl)c(Cl)c2)[C@@H]([C@@H](C)N2CCCC2)C1
InChIKey: MTYYYARFZLUVMG-DNVCBOLYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Affinity to mu-receptor, using [3H]DAMGO as radioligand in homogenates of guinea pig brain membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 426.39, ALogP 3.47, HBA 3, HBD 0, PSA 43.86, QED 0.72
Compound (SMILES): Cc1cccc2c1OP(=O)(OC[C@H](CO)OCn1cnc3c(O)nc(N)nc31)OC2
InChIKey: ZAYQPAHALAMQRS-SJFYLMLOSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory activity towards human butyrylcholinesterase
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 437.35, ALogP 1.49, HBA 12, HBD 3, PSA 164.07, QED 0.46
Compound (SMILES): Cc1cccnc1Nc1nc(-c2cccc(C#N)c2)c(-n2ccnc2)s1
InChIKey: CPRZIJNONQTTAX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]ZM-241,385 from human adenosine A2a receptors transfected in HEK 293 cells
Measurement: Ki = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 358.43, ALogP 4.31, HBA 7, HBD 1, PSA 79.42, QED 0.59
Compound (SMILES): COc1ccc2c(c1)c(CC(=O)NN1CCC[C@@H]1CO)c(C)n2C(=O)c1ccc(Cl)cc1
InChIKey: IBWROCWYMVFROI-GOSISDBHSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory concentration against human prostaglandin G/H synthase 2
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 455.94, ALogP 3.33, HBA 6, HBD 2, PSA 83.8, QED 0.6
Compound (SMILES): C[C@@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-HOCLYGCPSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of [3H]QNB in rat myocardium
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): C[C@](O)(C(=O)O[C@H]1CN2CCC1CC2)c1ccccc1
InChIKey: JOWTXKLQSINMKI-GOEBONIOSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Binding affinity against Muscarinic acetylcholine receptor M2 by displacement of [3H]QNB in rat myocardium
Measurement: Ki = 6.9 nM (pChEMBL 8.15999984741211)
Descriptors: MW 275.35, ALogP 1.53, HBA 4, HBD 1, PSA 49.77, QED 0.85
Compound (SMILES): CN(C(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)[C@@H](/C=C/C(=O)N[C@H]1CCCCNC1=O)Cc1ccc(Cl)cc1
InChIKey: ATMHFQDWDFHUDF-UPYVZJKUSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21452
Assay: In vitro inhibition of [125I]NKA binding to transfected Chinese hamster ovary cells (CHO cells) expressing recombinant human Tachykinin receptor 2
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 589.96, ALogP 5.4, HBA 3, HBD 2, PSA 78.51, QED 0.34
Compound (SMILES): O=C(O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)[C@@H]1CCc2ccccc21
InChIKey: AXECOZSOSVNVEZ-DYXWJJEUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme (ACE) purified from rat testis
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 408.52, ALogP 3.56, HBA 3, HBD 4, PSA 82.19, QED 0.45
Compound (SMILES): O=C(O)C[C@H](NC(=O)[C@H](CC(=O)NO)Cc1ccccc1)c1ccccc1
InChIKey: GLNNVWJESATJTC-IRXDYDNUSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 370.4, ALogP 2.07, HBA 4, HBD 4, PSA 115.73, QED 0.4
Compound (SMILES): O=C(O)C[C@H](Cc1ccccc1)NC(=O)[C@H](CC(=O)NO)Cc1ccccc1
InChIKey: VBZAORRCTGPSQY-ROUUACIJSA-N
Target: Aminopeptidase N (SINGLE PROTEIN), Sus scrofa
UniProt: P15145
Assay: Inhibition of Aminopeptidase N activity in pig kidney with 10 nM [3H]Leu-enkephalin as substrate
Measurement: IC50 = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 384.43, ALogP 1.94, HBA 4, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): CCCCc1ccc(Nc2nc3c(ncn3[C@H]3C[C@H](O)[C@@H](CO)O3)c(=O)[nH]2)cc1
InChIKey: HPXCEMUJBTUFGO-ARFHVFGLSA-N
Target: DNA polymerase alpha catalytic subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P09884
Assay: Compound was tested for its inhibitory activity against HeLa DNA polymerase alpha, Ki values were obtained in the absence of dGTP
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 399.45, ALogP 1.85, HBA 8, HBD 4, PSA 125.29, QED 0.48
Compound (SMILES): O=C1CCCN1CC#CC[C@H]1CCCN1
InChIKey: QUNNKIIZGPBYSY-NSHDSACASA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards M2 receptor in rat brainstem
Measurement: Ki = 2460 nM (pChEMBL 5.610000133514404)
Descriptors: MW 206.29, ALogP 0.75, HBA 2, HBD 1, PSA 32.34, QED 0.68
Compound (SMILES): O=C1CCCN1CC#CC[C@H]1CCCCN1
InChIKey: MCBPVVDYNHLGEL-GFCCVEGCSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards M2 receptor in rat brainstem
Measurement: Ki = 636 nM (pChEMBL 6.199999809265137)
Descriptors: MW 220.32, ALogP 1.14, HBA 2, HBD 1, PSA 32.34, QED 0.71
Compound (SMILES): CN1CCCC[C@@H]1CC#CCN1CCCC1=O
InChIKey: QFYLZRHSADPAHY-CYBMUJFWSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards M2 receptor in rat brainstem
Measurement: Ki = 3660 nM (pChEMBL 5.440000057220459)
Descriptors: MW 234.34, ALogP 1.49, HBA 2, HBD 0, PSA 23.55, QED 0.68
Compound (SMILES): CN1CCC[C@@H]1CC#CCN1CCCC1=O
InChIKey: FBTVOQXINZWZAL-LBPRGKRZSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10980
Assay: Compound was evaluated for its binding affinity towards M2 receptor in rat brainstem
Measurement: Ki = 5860 nM (pChEMBL 5.230000019073486)
Descriptors: MW 220.32, ALogP 1.1, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc(N=[N+]=[N-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: WXRKRODRLZRAGZ-HSLJZQCHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd.
Measurement: Kd = 0.4786 nM (pChEMBL 9.319999694824219)
Descriptors: MW 1171.42
Compound (SMILES): CCC1(CC)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC1=O
InChIKey: ZCCUGFTVWXCEQR-PISYEIRDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 2.63 nM (pChEMBL 8.579999923706055)
Descriptors: MW 1203.46
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c([C@@H](Cc3cccnc3)C(=O)N[C@H](CC3CCCCC3)C(N)CC(=O)NC(CC(C)C)C(=O)NCc3ccccn3)nnc12
InChIKey: ATLHHAOOYRUXSA-JEWBTKAFSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 801.05, ALogP 6.13, HBA 10, HBD 4, PSA 182.18, QED 0.08
Compound (SMILES): CC(C)Cc1nc(-c2ccccc2)cn2c([C@H](Cc3cccnc3)C(=O)N[C@@H](CC3CCCCC3)C(N)CC(=O)NC(CC(C)C)C(=O)NCc3ccccn3)nnc12
InChIKey: ATLHHAOOYRUXSA-SSYFDZPSSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human renin
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 801.05, ALogP 6.13, HBA 10, HBD 4, PSA 182.18, QED 0.08
Compound (SMILES): CC(C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccc([N+](=O)[O-])cc2)NC(=O)C(C)(C)CSSC[C@@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccc(O)cc2)C(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O
InChIKey: JJKDJJIRIJTKGT-HSLJZQCHSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 1.82 nM (pChEMBL 8.739999771118164)
Descriptors: MW 1175.4
Compound (SMILES): COc1ccc(C[C@@H]2NC(=O)C3(CCCC3)CSSC[C@@H](C(=O)N3CCC[C@H]3C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc3ccc(O)cc3)C(N)=O)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C(C)C)NC(=O)[C@H](Cc3ccccc3)NC2=O)cc1
InChIKey: KAOLGZBCUUKYAG-SBFCBURCSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30560
Assay: Negative log of Kd for Vasopressin V1 receptor
Measurement: Kd = 0.182 nM (pChEMBL 9.739999771118164)
Descriptors: MW 1186.47
Compound (SMILES): Br.Cc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: FSSAYAPHELHNQD-CVHDTDHSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 980 nM (pChEMBL 6.010000228881836)
Descriptors: MW 287.38, ALogP 3.02, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): Br.CC(C)(C)c1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: SZJRAVQDIZTUPM-UFRBEDTPSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 3260 nM (pChEMBL 5.489999771118164)
Descriptors: MW 329.47, ALogP 4.01, HBA 4, HBD 3, PSA 52.49, QED 0.64
Compound (SMILES): Br.CCCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: UKYOKTLHKXPNMH-QLOBERJESA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@H]1CCc2ccccc21)C(N)=O
InChIKey: WQBAJJUMZMRMSM-PCADEKDJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 1373.69
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H]1CCCN1C(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCN=C(N)N)[C@H]1CCc2ccccc21)C(N)=O
InChIKey: NUMNASDCUREGFZ-PCADEKDJSA-N
Target: Substance-K receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P16610
Assay: Concentration required to inhibit the specific binding of [125I]NKA to Neurokinin-2 (NK-2) receptor in rat duodenum membranes
Measurement: IC50 = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 1373.69
Compound (SMILES): Br.CCc1cc2c(s1)CN[C@H]1CCc3cc(O)c(O)cc3[C@H]21
InChIKey: JIUMPKHLZSBSMZ-OZIFAFRSSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 301.41, ALogP 3.27, HBA 4, HBD 3, PSA 52.49, QED 0.71