lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C1Nc2ccccc2C(c2ccccc2F)=NC1C[C@@H]1CNc2ccccc21
InChIKey: OXSUDDPCTKVKFQ-JGHKVMFLSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: Half-maximal inhibition of [125I]CCK-33 binding to guinea pig brain(cortex) cholecystokinin receptor
Measurement: IC50 = 48000 nM (pChEMBL 4.320000171661377)
Descriptors: MW 385.44, ALogP 4.58, HBA 3, HBD 2, PSA 53.49, QED 0.69
Compound (SMILES): CC[C@@]1(c2cc(F)cc(OCc3ccc4c(ccc(=O)n4C)c3)c2)CCO[C@@H](C)C1
InChIKey: KGFOIXZAHKGALA-SSOJOUAXSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-lipoxygenase from human whole blood
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 409.5, ALogP 5.1, HBA 4, HBD 0, PSA 40.46, QED 0.59
Compound (SMILES): CNC(=O)Nc1ccc(-c2sc3c(c2CN(C)Cc2ccccc2)c(=O)n(-c2ccccc2)c(=O)n3Cc2c(F)cccc2F)cc1
InChIKey: PWTAINSHJVUOOY-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Antagonist concentration required to inhibit specific binding of [125I]leuprorelin to human luteinizing releasing hormone receptor in cloned chinese hamster ovary (CHO) cells.
Measurement: IC50 = 0.1 nM (pChEMBL 10)
Descriptors: MW 651.74, ALogP 6.59, HBA 7, HBD 2, PSA 88.37, QED 0.18
Compound (SMILES): COc1cc(C[C@H]2NCCc3cc(O)c(O)c(F)c32)cc(OC)c1OC
InChIKey: MKRDKFSQEPQZSX-GFCCVEGCSA-N
Target: Beta-2 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8K4Z4
Assay: Inhibitory activity against Beta-2 adrenergic receptor in guinea pig trachea
Measurement: EC50 = 3548.13 nM (pChEMBL 5.449999809265137)
Descriptors: MW 363.39, ALogP 2.69, HBA 6, HBD 3, PSA 80.18, QED 0.71
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(OS(=O)(=O)O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: PUMXIHXBTIALFY-LFENUTDDSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12390
Assay: Inhibition of rat Nicotinic acetylcholine receptor alpha3-beta2 expressed in Xenopus Oocytes
Measurement: IC50 = 0.64 nM (pChEMBL 9.1899995803833)
Descriptors: MW 1792.96
Compound (SMILES): CCS(=O)(=O)c1ccc(OC)c(-c2ccc(CN3CCCCC[C@H]3c3ccccc3)[nH]2)c1
InChIKey: SUOCMIKXLFKQTH-VWLOTQADSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 3.981 nM (pChEMBL 8.399999618530273)
Descriptors: MW 452.62, ALogP 5.6, HBA 4, HBD 1, PSA 62.4, QED 0.51
Compound (SMILES): COc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1-c1ccc(CN2CCCCC[C@H]2c2ccccc2)[nH]1
InChIKey: WLLDCVHJRCZONV-PMERELPUSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Ability to displace [125I]-sulpiride from human Dopamine receptor D3, expressed in CHO cells
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 529.71, ALogP 6.63, HBA 4, HBD 1, PSA 65.64, QED 0.28
Compound (SMILES): CC(C)(C)/N=C(\NC#N)Nc1cccc(/C(=N/OCCCCC(=O)O)c2cccnc2)c1
InChIKey: AKUSUAZJHUIURR-ANYBSYGZSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: In vitro activity on thromboxane A2 receptor antagonism in gel filtered human platelets.
Measurement: IC50 = 510 nM (pChEMBL 6.289999961853027)
Descriptors: MW 436.52, ALogP 3.74, HBA 6, HBD 3, PSA 131.99, QED 0.14
Compound (SMILES): C/C=C1\NC(=O)[C@@H](CSC)NC(=O)[C@@H](C(C)C)CC(=O)C[C@@H](/C=C/CCSC)OC(=O)[C@H](C(C)C)NC1=O
InChIKey: LJWSBGHGHIVOGR-YMBASDKLSA-N
Target: Histone deacetylase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13547
Assay: Inhibitory concentration against human Histone deacetylase 1
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 569.79, ALogP 2.85, HBA 8, HBD 3, PSA 130.67, QED 0.18
Compound (SMILES): C#CCN[C@@H]1CCc2ccc(OC(=O)N(C)CCC)cc21.Cl
InChIKey: JUWNVOZTJWHYPK-PKLMIRHRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 5.24-30.8
Measurement: IC50 = 10800 nM (pChEMBL 4.96999979019165)
Descriptors: MW 286.38, ALogP 2.74, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CC)cc21.Cl
InChIKey: PGISQOONVUOMIG-RSAXXLAASA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 13.6-128
Measurement: IC50 = 34900 nM (pChEMBL 4.460000038146973)
Descriptors: MW 272.35, ALogP 2.35, HBA 3, HBD 1, PSA 41.57, QED 0.86
Compound (SMILES): C#CCN[C@H]1CCc2ccc(OC(=O)N(C)C)cc21.Cl
InChIKey: UKNBHUJNNICJRP-UQKRIMTDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 1.67-3.57
Measurement: IC50 = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 258.32, ALogP 1.96, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): C#CCN(C)[C@H]1CCc2ccc(O)cc21
InChIKey: AXIKLEVFYDZYKE-ZDUSSCGKSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P21396
Assay: In vitro inhibitory concentration against Monoamine oxidase A of rat brain homogenates; value ranges from 6-23
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 201.27, ALogP 1.94, HBA 2, HBD 1, PSA 23.47, QED 0.74
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1cccc(OC(=O)N(C)C2CCCCC2)c1
InChIKey: FTMQGFFVKGHYEQ-KRWDZBQOSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.8-27.5
Measurement: IC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 342.48, ALogP 3.95, HBA 3, HBD 0, PSA 32.78, QED 0.73
Compound (SMILES): C#CCN(C)[C@@H](C)Cc1cccc(OC(=O)N(C)CCCCCC)c1
InChIKey: YNBUJXJHKVCTQX-SFHVURJKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 2.2-6.4
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 344.5, ALogP 4.19, HBA 3, HBD 0, PSA 32.78, QED 0.47
Compound (SMILES): C#CCN[C@H]1CCc2ccc(OC(=O)N(C)CCCC)cc21.Cl
InChIKey: XTJHGZGYMGNQDZ-LMOVPXPDSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: In vitro inhibitory concentration against purified Acetylcholinesterase of human erythrocytes; value ranges from 4.6-25.8
Measurement: IC50 = 9300 nM (pChEMBL 5.03000020980835)
Descriptors: MW 300.4, ALogP 3.13, HBA 3, HBD 1, PSA 41.57, QED 0.82
Compound (SMILES): NC[C@@]1(O)CCC2CCCCC2C1
InChIKey: MAFDQVWQNYKOJS-VQXHTEKXSA-N
Target: Phenylethanolamine N-methyltransferase (SINGLE PROTEIN), Bos taurus
UniProt: P10938
Assay: Tested for inhibitory activity against bovine adrenal norepinephrine N-methyl-transferase using phenylethanolamine as substrate
Measurement: Ki = 5630 nM (pChEMBL 5.25)
Descriptors: MW 183.29, ALogP 1.67, HBA 2, HBD 2, PSA 46.25, QED 0.65
Compound (SMILES): C[C@@H](O)[C@H]1NC(=O)[C@H](CCCCN)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)N(C)[C@@H](O)NC1=O
InChIKey: OZDREFLNGRGSTR-GGCOEFQOSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 1034.23
Compound (SMILES): C[C@@H](O)[C@@H]1NC(=O)[C@H](C)N(C)C(=O)N[C@@H](O)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](N)CSSC[C@H](C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
InChIKey: AMSSXMFYNJXXDJ-UFNOXYSZSA-N
Target: Somatostatin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30872
Assay: Binding affinity towards human Somatostatin receptor type 1 using 125I-[Leu,DTrp,Tyr]SRIF-28 as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1124.31
Compound (SMILES): CCCCCCCC[C@@H](SCCCCCC)C(=O)Nc1c(SC)cc(C)nc1SC
InChIKey: XAMYAYIMCKELIP-HXUWFJFHSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro potency was determined using Acyl coenzyme A:cholesterol acyltransferase in liver microsomes from rats
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 470.81, ALogP 8.21, HBA 5, HBD 1, PSA 41.99, QED 0.18
Compound (SMILES): CCCCCCCC[C@@H](SCCCCCC)C(=O)Nc1c(SC)ccc2ncccc12
InChIKey: AIEKUIKBYWMJMS-XMMPIXPASA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro potency was determined using Acyl coenzyme A:cholesterol acyltransferase in liver microsomes from rats
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 460.75, ALogP 8.33, HBA 4, HBD 1, PSA 41.99, QED 0.2
Compound (SMILES): CCN1CCN(C)C[C@H](NC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: ATMCNNNBGDVDQH-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 517 nM (pChEMBL 6.289999961853027)
Descriptors: MW 340.86, ALogP 1.3, HBA 5, HBD 2, PSA 70.83, QED 0.81
Compound (SMILES): CCN1CCCC[C@H](NC(=O)c2cc(Cl)c(NC)cc2OC)C1
InChIKey: QCORICSISJGQIZ-LBPRGKRZSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 339.87, ALogP 2.99, HBA 4, HBD 2, PSA 53.6, QED 0.87
Compound (SMILES): CCN1CCCC[C@H](NC(=O)c2cc(Cl)c(N)cc2OC)C1
InChIKey: UREJLDJPNXRLEF-NSHDSACASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity against dopamine D2 receptor in rat brain synaptic membrane using [3H]-spiperone as radioligand
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 325.84, ALogP 2.54, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): CCCCCCCCCCCCCCCCCCNC(=O)OC[C@@H](COC(=O)N(Cc1cccc[n+]1CC)C(C)=O)OC.[Cl-]
InChIKey: APUCCVGQZPNXIO-UCRKPPETSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of rabbit platelet aggregation induced by platelet activating factor (PAF)
Measurement: IC50 = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 606.87, ALogP 7.48, HBA 6, HBD 1, PSA 98.05, QED 0.09
Compound (SMILES): COc1ccc([C@@H](C)Cn2cc[nH]/c2=N\C#N)cc1OC1Cc2ccccc2C1
InChIKey: ISVRFRJMIDSUOC-INIZCTEOSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibitory activity against recombinant phosphodiesterase 4B (PDE4B) of human mononuclear lymphocytes
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 388.47, ALogP 3.56, HBA 5, HBD 1, PSA 75.33, QED 0.66
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O
InChIKey: LMXOHSDXUQEUSF-RZBSXSLJSA-N
Target: Protein-L-isoaspartate(D-aspartate) O-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P22061
Assay: Kinetic constant was measured for Protein Methylase II of Leishmania donovani promastigotes using supernatant (S12) fraction
Measurement: Ki = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 381.39, ALogP -2.06, HBA 11, HBD 6, PSA 208.65, QED 0.31
Compound (SMILES): C/C(=N\O[C@H](c1ccc(OCc2ccc3ccccc3n2)cc1)C1CCCCC1)C(=O)O
InChIKey: USBHSZPRMPADOE-QMFOPCRCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of calcium ionophore (A-23187)-stimulated LTB4 formation in human neutrophil assay
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 432.52, ALogP 5.91, HBA 5, HBD 1, PSA 81.01, QED 0.35
Compound (SMILES): CN1C(=O)[C@H](NC(=O)Nc2cccc(N(C)c3nn[nH]n3)c2)N=C(C2CCCCC2)c2ccccc21
InChIKey: MYPNMQPMQUAOTH-QFIPXVFZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30551
Assay: Inhibition of [125 I]BH CCK-8S binding to Cholecystokinin type A receptor in pancreatic tissue
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 487.57, ALogP 3.46, HBA 7, HBD 3, PSA 131.5, QED 0.51
Compound (SMILES): CC(C)(C)NC[C@H](O)CON=C(C1CC1)C1CC1
InChIKey: FLNWZZIIHDRLFB-LBPRGKRZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro inhibitory activity against beta-1 adrenergic receptor determined as pA2 in guinea pig atria
Measurement: Kd = 12.02 nM (pChEMBL 7.920000076293945)
Descriptors: MW 254.37, ALogP 1.93, HBA 4, HBD 2, PSA 53.85, QED 0.54
Compound (SMILES): COc1ccc(CCNC[C@@H](O)COc2ccc(-c3nc(-c4cccs4)c[nH]3)cc2)cc1OC.Cl.Cl
InChIKey: FUNPLUUFCGTLEV-FAVHNTAZSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: B0FL73
Assay: In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations
Measurement: Kd = 53.7 nM (pChEMBL 7.269999980926514)
Descriptors: MW 479.6, ALogP 4.39, HBA 7, HBD 3, PSA 88.63, QED 0.26
Compound (SMILES): Nc1ncnc2c1ncn2C1O[C@H](CO[P@](O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey: ROYJKVPBJVNHCQ-QZKUPEQQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 9.4 nM (pChEMBL 8.029999732971191)
Descriptors: MW 523.25, ALogP -1.51, HBA 14, HBD 7, PSA 262.06, QED 0.19
Compound (SMILES): CSc1nc(N)c2ncn(C3O[C@H](CO[P@](O)(=S)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2n1
InChIKey: WJQPBUVDCRWFKD-UOLBPOMQSA-N
Target: P2Y purinoceptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49651
Assay: Concentration required for calcium mobilization at rat purinergic 2Y1 receptor expressed in HEK 293 cells
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 569.34, ALogP -0.79, HBA 15, HBD 7, PSA 262.06, QED 0.11
Compound (SMILES): CN1CCCC[C@@H]1Cn1cc(C(=O)c2ccccc2I)c2ccccc21
InChIKey: KSLCYQTUSSEGPT-MRXNPFEDSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity towards rat forebrain cannabinoid receptor 1 using [3H]CP-55940
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 458.34, ALogP 4.96, HBA 3, HBD 0, PSA 25.24, QED 0.41
Compound (SMILES): C[C@@H]1O[C@H]([C@H]2CCC[N+]2(C)C)C[S@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-LUQVCMFFSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-DFGQEVQKSA-M
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[C@H]1O[C@@H]([C@@H]2CCCN2C)C[S@@+]1[O-]
InChIKey: FXAMBWMILDAFOW-NMSKTSORSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Binding affinity to cloned human muscarinic M3 receptor expressed in CHO cells
Measurement: Ki < 100000 nM (pChEMBL 4)
Descriptors: MW 203.31, ALogP 0.57, HBA 3, HBD 0, PSA 35.53, QED 0.58
Compound (SMILES): C[C@@H]1O[C@H]([C@@H]2CCC[N+]2(C)C)C[S@@+]1[O-].[I-]
InChIKey: PUJOJSPRKCGQLP-VQSDNHQRSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Binding affinity to cloned human muscarinic M1 receptor expressed in CHO cells
Measurement: Ki = 93325.43 nM (pChEMBL 4.03000020980835)
Descriptors: MW 218.34, ALogP 0.72, HBA 2, HBD 0, PSA 32.29, QED 0.48
Compound (SMILES): C[C@H](N)Cc1c[nH]c2ccccc12
InChIKey: QSQQQURBVYWZKJ-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 1513.56 nM (pChEMBL 5.820000171661377)
Descriptors: MW 174.25, ALogP 2.06, HBA 1, HBD 2, PSA 41.81, QED 0.72
Compound (SMILES): COc1ccc2[nH]cc(C[C@H](C)N)c2c1
InChIKey: OGNJZVNNKBZFRM-QMMMGPOBSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Displacement of [3H]5-HT from 5-HT1B receptor of rat frontal cortex homogenate
Measurement: Ki = 416.87 nM (pChEMBL 6.380000114440918)
Descriptors: MW 204.27, ALogP 2.07, HBA 2, HBD 2, PSA 51.04, QED 0.8
Compound (SMILES): O=C(NCc1c[nH]c2ccccc12)[C@H]1CCCN1Cc1cccc2ccccc12
InChIKey: CUWTVICBYHBSOX-XMMPIXPASA-N
Target: Melanocyte-stimulating hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q01726
Assay: Binding affinity in competition with [125I]NDP-MSH on recombinant melanocortin 1 receptor
Measurement: Ki = 45000 nM (pChEMBL 4.349999904632568)
Descriptors: MW 383.5, ALogP 4.6, HBA 2, HBD 2, PSA 48.13, QED 0.53
Compound (SMILES): COc1ccc([C@@H]2CCN(C(N)=O)C2)cc1OC1CCCC1
InChIKey: DXZXLXTURIDBSB-CYBMUJFWSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4B (SINGLE PROTEIN), Homo sapiens
UniProt: Q07343
Assay: Inhibition of cAMP hydrolysis by the human phosphodiesterase 4B enzyme
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 304.39, ALogP 2.88, HBA 3, HBD 1, PSA 64.79, QED 0.93
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC1CSc2ccccc2N(CC(=O)O)C1=O.Cl
InChIKey: OPJHYCSPZXXJMA-UHFFFAOYSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of Angiotensin I converting enzyme in rat
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 442.54, ALogP 2.73, HBA 6, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O[C@@H](C)c1ccco1
InChIKey: FWFWHUDKQSGFOX-ZXOJQQQWSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P20272
Assay: Binding affinity against G protein coupled Cannabinoid receptor 1 using [3H]WIN-55212-2 in rat cerebellum membranes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 398.59, ALogP 8.03, HBA 3, HBD 0, PSA 39.44, QED 0.16
Compound (SMILES): CC1CNc2c(cccc2S(=O)(=O)N[C@@H](CCCNC(N)N)C(=O)N2CC[C@H](C)C[C@@H]2C(=O)O)C1
InChIKey: PZSNQMCWCJJINB-UNPWZGGWSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibition constant against human thrombin
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 510.66, ALogP 0.22, HBA 8, HBD 6, PSA 179.88, QED 0.19
Compound (SMILES): O=S(=O)(O)OC[C@@H]1O[C@H](O[C@H]2[C@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)C(OS(=O)(=O)O)O[C@H]2COS(=O)(=O)O)[C@@H](OS(=O)(=O)O)[C@H](OS(=O)(=O)O)[C@H]1OS(=O)(=O)O
InChIKey: CYHQOPDVWXHUIS-ZHTHYQTRSA-N
Target: Fibroblast growth factor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P05230
Assay: Dissociation constant for Fibroblast growth factor 1
Measurement: Kd = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 982.81, ALogP -6.78, HBA 27, HBD 8, PSA 536.49, QED 0.05
Compound (SMILES): CCCCCCCC(CP(=O)(O)[C@@H](C)N)C(=O)O
InChIKey: YPILDURZUUKHOF-VUWPPUDQSA-N
Target: UDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligase (SINGLE PROTEIN), Staphylococcus epidermidis (strain ATCC 35984 / RP62A)
UniProt: Q5HMD9
Assay: Antibacterial activity against D-alanyl-D-alanine ligase from Streptococcus faecalis (ATCC 8043)
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 279.32, ALogP 2.62, HBA 3, HBD 3, PSA 100.62, QED 0.42
Compound (SMILES): O=C(Nc1ccccc1)ON=C1CCCCC1Cn1ccnc1
InChIKey: OXUWVXHBRRNACY-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Displacement of [3H]-M-MPEP from rat mGLUR5
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 312.37, ALogP 3.68, HBA 5, HBD 1, PSA 68.51, QED 0.69
Compound (SMILES): CCCCN1CC[C@@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: NGXFFHFTHJBDES-NBLXOJGSSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 243.39, ALogP 3.84, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COc1ccc2c(c1)[C@H]1CCN(C)C[C@@H]1CC2.Cl
InChIKey: QRQIYQNRSXRAMS-KYSPHBLOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 338.84 nM (pChEMBL 6.46999979019165)
Descriptors: MW 231.34, ALogP 2.68, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): CN1CC[C@@H]2c3ccccc3CC[C@H]2C1.Cl
InChIKey: LEFUFQVBGCZVEF-KYSPHBLOSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: In vitro for the binding affinity against sigma receptor by using [3H]DTG as radioligand in guinea pig cerebellum
Measurement: IC50 = 446.68 nM (pChEMBL 6.349999904632568)
Descriptors: MW 201.31, ALogP 2.67, HBA 1, HBD 0, PSA 3.24, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2cccnc2)[C@H](C(=O)NO)C(C)C)cc1.Cl
InChIKey: ZVYIZSNCEAHMCF-LMOVPXPDSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition activity against recombinant human stromelysin (Matrix metalloprotease-3)
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 393.47, ALogP 1.81, HBA 6, HBD 2, PSA 108.83, QED 0.52
Compound (SMILES): CN(C)[C@]1(C)Cc2ccccc2[C@@H](c2ccccc2)C1.Cl
InChIKey: AMPNBSZIVADIQM-STYNFMPRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity against sigma receptor from guinea pig brain (minus cerebellum) homogenates, using the novel [3H]-(+/-)-4 as radioligand
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 265.4, ALogP 4.09, HBA 1, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CSc1ccc([C@H]2N=C(OCc3ccc(NS(C)(=O)=O)cc3)N(C)Cc3ccccc32)cc1.Cl
InChIKey: DINDRDOFKXNRRM-GJFSDDNBSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Blockade of the delayed rectifier K+ current (IKr) of guinea pig myocytes
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 481.64, ALogP 4.89, HBA 6, HBD 1, PSA 71, QED 0.51
Compound (SMILES): OC[C@@H]1N[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey: CLVUFWXGNIFGNC-GGTDAZAQSA-N
Target: Maltase-glucoamylase (SINGLE PROTEIN), Homo sapiens
UniProt: O43451
Assay: Inhibitory activity measured against alpha-glucosidase of rice by colorimetric assay using the D-glucose oxidase-peroxidase method
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 193.2, ALogP -3.61, HBA 6, HBD 6, PSA 113.18, QED 0.27
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@@H]3COCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: NTTUAEGHFUAPMK-VQIWEWKSSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of [3H]AVP binding to recombinant human vasopressin V1a receptor
Measurement: Ki = 640 nM (pChEMBL 6.190000057220459)
Descriptors: MW 538.05, ALogP 6.12, HBA 4, HBD 1, PSA 61.88, QED 0.34
Compound (SMILES): CCc1cccc(N(C)C(=N)Nc2cc(SC)cc(CC)c2Br)c1.Cl
InChIKey: JVMXKQBLQBGZLV-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding assay for the sigma receptor sites is performed by utilizing [3H]N,N-di-o-tolylguanidine ([3H]DTG) and guinea pig brain membrane suspensions
Measurement: IC50 = 299 nM (pChEMBL 6.519999980926514)
Descriptors: MW 406.39, ALogP 5.78, HBA 2, HBD 2, PSA 39.12, QED 0.38
Compound (SMILES): COc1cc2c(cc1OC)C(=O)[C@@H](CC1CCN(Cc3ccccc3)CC1)C2.Cl
InChIKey: XWAIAVWHZJNZQQ-BDQAORGHSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Torpedo californica
UniProt: P04058
Assay: Inhibitory activity was calculated for the model Acetylcholinesterase (Expt-1)
Measurement: Ki = 17.5 nM (pChEMBL 7.760000228881836)
Descriptors: MW 379.5, ALogP 4.36, HBA 4, HBD 0, PSA 38.77, QED 0.75
Compound (SMILES): CCCN(CCC)[C@H]1Cc2c(O)cccc2C[C@@H]1C.Cl
InChIKey: GOUBEDQIDSPDQA-LINSIKMZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity at 5-hydroxytryptamine 1A receptor by the displacement of [3H]8-OH-DPAT in rat brain.
Measurement: Ki = 104 nM (pChEMBL 6.980000019073486)
Descriptors: MW 261.41, ALogP 3.62, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): C[C@H](Nc1[nH]cnc2c3ccccc3nc1-2)c1ccccc1.Cl
InChIKey: PYCQORFIXKRHBJ-YDALLXLXSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 = 419 nM (pChEMBL 6.380000114440918)
Descriptors: MW 288.35, ALogP 4.24, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): CC[C@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YJUIOYNLBQJUHH-TWBCTODHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of N6-[3H]cyclohexyladenosine binding to guinea pig forebrain membrane Adenosine A1 receptor
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 323.35, ALogP -0.35, HBA 9, HBD 4, PSA 125.55, QED 0.59
Compound (SMILES): Cl.c1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: YXFYPWNHKYOINK-URBRKQAFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 249.36, ALogP 3.97, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): Br.Nc1ccc([C@H]2CN3CCC[C@H]3c3ccccc32)cc1
InChIKey: DRYOIZKHXHRZNX-URBRKQAFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 0.86 nM (pChEMBL 9.069999694824219)
Descriptors: MW 264.37, ALogP 3.55, HBA 2, HBD 1, PSA 29.26, QED 0.8
Compound (SMILES): Cl.FC(F)(F)c1cccc([C@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIKey: IXIOHWIWSDAQFR-URBRKQAFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki = 54.3 nM (pChEMBL 7.260000228881836)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): Nc1nccc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1O
InChIKey: DBZQFUNLCALWDY-GPUHXXMPSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Homo sapiens
UniProt: P23526
Assay: Inhibitory activity against S-adenosyl-homocysteine hydrolase
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 266.26, ALogP -1.38, HBA 8, HBD 4, PSA 126.65, QED 0.53
Compound (SMILES): CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1[C@@H](C(=O)O)C[C@@H]2CCCC[C@@H]21.Cl
InChIKey: QNSWMJYOGMUVGO-AUZWRAMJSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Rattus norvegicus
UniProt: P47820
Assay: Inhibition of rat Angiotensin I converting enzyme (ACE), using Hip-Gly-Gly as synthetic substrate.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 430.55, ALogP 2.77, HBA 5, HBD 2, PSA 95.94, QED 0.59
Compound (SMILES): C[C@@H](NC(=O)Cn1c(CN(C(=O)c2ccc(C(=O)O)cc2)c2ccc(OC3CCN(C(=N)N)CC3)cc2)nc2cc(C(=N)N)ccc21)c1ccccc1.Cl.Cl
InChIKey: TWDCWNBLCXDWKB-PPLJNSMQSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 715.82, ALogP 4.48, HBA 8, HBD 6, PSA 216.74, QED 0.08
Compound (SMILES): Cc1ccc([C@@]2(F)C[C@H]2N)cc1.Cl
InChIKey: KFLOXQOCAOOZJG-UXQCFNEQSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibitory concentration for human liver monoamine oxidase A
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 165.21, ALogP 1.89, HBA 1, HBD 1, PSA 26.02, QED 0.68
Compound (SMILES): Cl.N[C@@H]1C[C@]1(F)c1ccccc1
InChIKey: ILZULPIKBDNQEZ-RJUBDTSPSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase; irreversible (weak)
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): CCOC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1.Cl
InChIKey: ZNSNAOXTBUHNKX-IODNYQNNSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]dopamine uptake in HEK293 cells expressing human dopamine transporter
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 247.34, ALogP 2.48, HBA 3, HBD 1, PSA 38.33, QED 0.83
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)[C@H](CC)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: KARLXSIODPDOHC-FSRHSHDFSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 428 nM (pChEMBL 6.369999885559082)
Descriptors: MW 466.94, ALogP 6.53, HBA 5, HBD 0, PSA 43.18, QED 0.38
Compound (SMILES): CCCC[C@H](c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl
InChIKey: VOFYECVPKIYSMX-ZMBIFBSDSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 444.98, ALogP 6.43, HBA 5, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): CCC[C@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl
InChIKey: OBEAKQXYQPPQNN-VZYDHVRKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 392.55, ALogP 5.56, HBA 5, HBD 0, PSA 43.18, QED 0.48
Compound (SMILES): CCCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl
InChIKey: VMMXRHWPIRCZNY-BQAIUKQQSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 5.7 nM (pChEMBL 8.239999771118164)
Descriptors: MW 406.57, ALogP 5.95, HBA 5, HBD 0, PSA 43.18, QED 0.42
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCCc2ccccc21
InChIKey: XZMBPKSQKHDABB-HLRBRJAUSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 410.47, ALogP 2.48, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCC[C@H]1CO.Cl
InChIKey: LPDZLWYIKKSTKH-OCIYDRMTSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 386.56, ALogP 3.67, HBA 4, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): CCCCC(CC)C(=O)OCC1(CO)CC(=Cc2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: ZNLUECRWFKKEBI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 12.4 nM (pChEMBL 7.909999847412109)
Descriptors: MW 412.89, ALogP 4.3, HBA 5, HBD 1, PSA 72.83, QED 0.48
Compound (SMILES): CC(C)(C)C(=O)OCC1(CO)CC(=Cc2ccc(Cl)c(F)c2)C(=O)O1
InChIKey: AMMIKVRYXNRYLI-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 28.8 nM (pChEMBL 7.539999961853027)
Descriptors: MW 370.8, ALogP 3.13, HBA 5, HBD 1, PSA 72.83, QED 0.65
Compound (SMILES): CN(C)c1ccc(C(=O)OCC2(CO)CC(=Cc3ccc([N+](=O)[O-])cc3)C(=O)O2)cc1
InChIKey: PDFSDYZOTUUNJY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Mus musculus
UniProt: P20444
Assay: Displacement of [3H]PDBu form mouse PKCalpha by scintillation counting
Measurement: Ki = 362 nM (pChEMBL 6.440000057220459)
Descriptors: MW 426.43, ALogP 2.58, HBA 8, HBD 1, PSA 119.21, QED 0.31
Compound (SMILES): CC[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: YPNBOLREUFQDAV-XMFUBXPQSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 413.43, ALogP 0.96, HBA 9, HBD 4, PSA 142.62, QED 0.45
Compound (SMILES): C[C@@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: HMZVDTCSZNNZJH-SPYGTWATSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 31 nM (pChEMBL 7.510000228881836)
Descriptors: MW 399.41, ALogP 0.57, HBA 9, HBD 4, PSA 142.62, QED 0.47
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H](CC)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: VCUQGOSHXYKVAK-YKQMIWISSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 440.5, ALogP 1.01, HBA 9, HBD 4, PSA 134.42, QED 0.41
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NRBJUWFKSUZISJ-UQDAOCEXSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 426.48, ALogP 0.62, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): C[C@]12CCC(=NOCCN)C[C@@H]1C(=O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIKey: MPYLDWFDPHRTEG-IFVNMTGRSA-N
Target: Potassium-transporting ATPase alpha chain 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P54707
Assay: Inhibitory activity against Na+/K+ ATPase
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 360.5, ALogP 3.11, HBA 5, HBD 1, PSA 81.75, QED 0.62
Compound (SMILES): C(=C1CN2CCC1CC2)c1ccc(C2OCCO2)cc1
InChIKey: XVNXKIXYFBYGNP-UHFFFAOYSA-N
Target: Farnesyltransferase, putative (SINGLE PROTEIN), Leishmania major
UniProt: Q4Q5W4
Assay: Inhibition of Leishmania major recombinant squalene synthase expressed in Escherichia coli by liquid scintillation counter
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 271.36, ALogP 2.84, HBA 3, HBD 0, PSA 21.7, QED 0.83
Compound (SMILES): CNC(=O)[C@H]1C[C@@H](n2cnc3c(NCc4cccc(I)c4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: RIXRHKHRKDXAQQ-XNISGKROSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against adenosine A1 receptor from rat brain.
Measurement: Ki = 35900 nM (pChEMBL 4.449999809265137)
Descriptors: MW 508.32, ALogP 1.07, HBA 8, HBD 4, PSA 125.19, QED 0.38
Compound (SMILES): CC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)CC(C)(C)N1O
InChIKey: UJVDBCFFKRDFKX-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 360.48, ALogP 3.33, HBA 5, HBD 3, PSA 95.24, QED 0.57
Compound (SMILES): CC1(C)C=C(CSc2nc3c(C(N)=O)cccc3[nH]2)C(C)(C)N1O
InChIKey: ICSKBXZIGFNTFM-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P27008
Assay: Inhibition of rat liver PARP1 by scintillation counting
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 346.46, ALogP 2.94, HBA 5, HBD 3, PSA 95.24, QED 0.58
Compound (SMILES): CC(C)c1onc(-c2c(Cl)cccc2Cl)c1COc1ccc2[nH]cc(Cc3cccc(C(=O)O)c3)c2c1
InChIKey: OUUIEEORVJIONR-UHFFFAOYSA-N
Target: Bile acid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q96RI1
Assay: Induction of SRC1 coactivator peptide binding to ligand binding domain of human FXR by FRET assay
Measurement: EC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 535.43, ALogP 8.12, HBA 4, HBD 2, PSA 88.35, QED 0.21
Compound (SMILES): O=C1Cc2c(cccc2N2CCN(CCC3CCc4[nH]c5ccc(F)cc5c4C3)CC2)N1
InChIKey: JKXXYZQCPDWCDR-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Displacement of [3H]citalopram from human serotonin transporter expressed in HEK293 cells by scintillation proximity assay
Measurement: Ki = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 432.54, ALogP 4.12, HBA 3, HBD 2, PSA 51.37, QED 0.65
Compound (SMILES): COc1ccc2c(c1)OCCCCC=CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: WWNPFAANLOAHOU-BCQBCCTLSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.38 nM (pChEMBL 9.420000076293945)
Descriptors: MW 658.81, ALogP 4.43, HBA 9, HBD 2, PSA 132.86, QED 0.4
Compound (SMILES): COc1ccc2c(c1)OCCC=CCCCCN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]3OCC[C@H]31)S2(=O)=O
InChIKey: ZQJBDIZBNGQJDT-VOFGOOHBSA-N
Target: Protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q9YQ12
Assay: Inhibition of HIV1 protease
Measurement: Ki = 0.045 nM (pChEMBL 10.350000381469727)
Descriptors: MW 630.76, ALogP 3.65, HBA 9, HBD 2, PSA 132.86, QED 0.42
Compound (SMILES): [3H]c1cccc(N2C(=O)C[C@H](C)C2=O)c1C(=O)OC[C@@]12CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@](O)([C@@H](OC)[C@H]13)[C@H]4N(CC)C2
InChIKey: XLTANAWLDBYGFU-LSVDIXQKSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q05941
Assay: Inhibition of [3H]MLA binding in presence of methylcaconitine.
Measurement: Ki = 0.98 nM (pChEMBL 9.010000228881836)
Descriptors: MW 682.81, ALogP 2.04, HBA 11, HBD 2, PSA 144.3, QED 0.29
Compound (SMILES): Cl.NCC[C@H]1C[C@]1(F)c1ccccc1
InChIKey: FSXFEEULTKMYJU-ACMTZBLWSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase; competitive
Measurement: IC50 = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 179.24, ALogP 2.22, HBA 1, HBD 1, PSA 26.02, QED 0.76
Compound (SMILES): Cl.N[C@H]1C[C@]1(F)c1ccccc1
InChIKey: ILZULPIKBDNQEZ-OZZZDHQUSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase; competitive
Measurement: IC50 = 3.6 nM (pChEMBL 8.4399995803833)
Descriptors: MW 151.18, ALogP 1.58, HBA 1, HBD 1, PSA 26.02, QED 0.65
Compound (SMILES): Cl.NC[C@H]1C[C@]1(F)c1ccccc1
InChIKey: XLYGPIRTEGQMPH-UXQCFNEQSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compound was evaluated for inhibition of Microbial tyramine oxidase; uncompetitive
Measurement: IC50 = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 165.21, ALogP 1.83, HBA 1, HBD 1, PSA 26.02, QED 0.71
Compound (SMILES): C[C@@H](Nc1[nH]cnc2c3ccccc3nc1-2)c1ccccc1.Cl
InChIKey: PYCQORFIXKRHBJ-UTONKHPSSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Concentration needed to inhibit the phosphorylation of a 14-residue fragment of phospholipase C-gamma1 by Epidermal growth factor receptor (prepared from human A431 carcinoma cell vesicles by immunoaffinity chromatography)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.35, ALogP 4.24, HBA 3, HBD 2, PSA 53.6, QED 0.59
Compound (SMILES): Cl.FC(F)(F)c1cccc([C@@H]2CN3CCC[C@H]3c3ccccc32)c1
InChIKey: IXIOHWIWSDAQFR-APTPAJQOSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine (DA) uptake into rat brain synaptosomes
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 317.35, ALogP 4.99, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCN(c1nc(-c2ccc(Cl)cc2OC)n(C)n1)[C@@H](CC)c1ccc(C(F)(F)F)cc1.Cl
InChIKey: KARLXSIODPDOHC-FYZYNONXSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 466.94, ALogP 6.53, HBA 5, HBD 0, PSA 43.18, QED 0.38
Compound (SMILES): CCC[C@@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl
InChIKey: OBEAKQXYQPPQNN-FTBISJDPSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 392.55, ALogP 5.56, HBA 5, HBD 0, PSA 43.18, QED 0.48
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@H](N[C@@H](CCc2ccccc2)C(=O)O)CCCc2ccccc21
InChIKey: XZMBPKSQKHDABB-VOMIJIAVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 410.47, ALogP 2.48, HBA 4, HBD 3, PSA 106.94, QED 0.62
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCC[C@@H]1CO.Cl
InChIKey: LPDZLWYIKKSTKH-YGJXXQMASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 386.56, ALogP 3.67, HBA 4, HBD 1, PSA 43.78, QED 0.85
Compound (SMILES): Cc1ccc(C2CC3CCC([C@@H]2COC(c2ccccc2)c2ccccc2)N3C)cc1.Cl
InChIKey: IYZADDRKJJQSHU-HOIBQGJZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 455 nM (pChEMBL 6.340000152587891)
Descriptors: MW 411.59, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CN1C2CCC1[C@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: NZCRQQCLZNUYRO-VUTUMKBDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 467.99, ALogP 6.99, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CN1C2CCC1[C@H](COC(c1ccccc1)c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: FVYWKSILOCXXSF-GEBMDGLPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 466.45, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Cc1ccc(C2CC3CCC([C@@H]2COC(c2ccc(F)cc2)c2ccc(F)cc2)N3C)cc1.Cl
InChIKey: WVHMENBXNXCZAT-HOIBQGJZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 447.57, ALogP 6.65, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): C[C@H](NC(=O)Cn1c(CN(C(=O)c2ccc(C(=O)O)cc2)c2ccc(OC3CCN(C(=N)N)CC3)cc2)nc2cc(C(=N)N)ccc21)c1ccccc1.Cl.Cl
InChIKey: TWDCWNBLCXDWKB-ASMAMLKCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory concentration against human Coagulation factor X
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 715.82, ALogP 4.48, HBA 8, HBD 6, PSA 216.74, QED 0.08
Compound (SMILES): CCCC[C@@H](c1ccc(F)cc1)N(CCC)c1nc(-c2ccc(Cl)cc2OC)n(C)n1.Cl
InChIKey: VOFYECVPKIYSMX-BOXHHOBZSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 444.98, ALogP 6.43, HBA 5, HBD 0, PSA 43.18, QED 0.36
Compound (SMILES): CCCC[C@H](c1ccccc1)N(CCC)c1nc(-c2ccc(OC)cc2C)n(C)n1.Cl
InChIKey: VMMXRHWPIRCZNY-GNAFDRTKSA-N
Target: Corticotropin-releasing factor receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P34998
Assay: Inhibition of [125I][Tyr0]-sauvagine binding to human Corticotropin releasing factor receptor 1 expressed in mouse fibroblast Ltk- cells 
Measurement: Ki = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 406.57, ALogP 5.95, HBA 5, HBD 0, PSA 43.18, QED 0.42
Compound (SMILES): CC[C@@H](C)Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIKey: YJUIOYNLBQJUHH-BAYCTPFLSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Cavia porcellus
UniProt: P47745
Assay: Inhibition of N6-[3H]cyclohexyladenosine binding to guinea pig forebrain membrane Adenosine A1 receptor
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 323.35, ALogP -0.35, HBA 9, HBD 4, PSA 125.55, QED 0.59
Compound (SMILES): CC(CNc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O)c1ccccc1
InChIKey: VIXRHETYMQEYNK-UVCRECLJSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity to adenosine A1 receptor in rat whole brain membranes by [3H]N6-cyclohexyladenosine displacement.
Measurement: Ki = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 385.42, ALogP 0.65, HBA 9, HBD 4, PSA 125.55, QED 0.49
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N[C@@H](C)Cc4ccccc4)ncnc32)[C@H](O)[C@@H]1O
InChIKey: NRBJUWFKSUZISJ-OGPXJPENSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 426.48, ALogP 0.62, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#CC(O)c4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: WOAZCBPWCCREDO-GWHCSZKWSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Affinity for adenosine A1 receptor assayed in a competition assay in rat brain using [3H]-CHA as radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 438.44, ALogP -0.75, HBA 10, HBD 5, PSA 168.64, QED 0.33
Compound (SMILES): C[C@H](Cc1ccccc1)Nc1ncnc2c1ncn2[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H]1O
InChIKey: HMZVDTCSZNNZJH-DAVHBLCHSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Potency against rat brain adenosine A1 receptor
Measurement: IC50 = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 399.41, ALogP 0.57, HBA 9, HBD 4, PSA 142.62, QED 0.47