lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cc(OC)nc(N2C(=O)Cc3ccccc3C2=O)n1
InChIKey: SLZRAUOWNPSUAQ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 3570 nM (pChEMBL 5.449999809265137)
Descriptors: MW 299.29, ALogP 1.22, HBA 6, HBD 0, PSA 81.62, QED 0.79
Compound (SMILES): COc1cc(C)nc(N2C(=O)Cc3ccccc3C2=O)n1
InChIKey: ZSANONXBMMMCTO-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.29, ALogP 1.52, HBA 5, HBD 0, PSA 72.39, QED 0.78
Compound (SMILES): Cc1cc(C)nc(N2C(=O)Cc3ccccc3C2=O)n1
InChIKey: FHUXITCFIFXYBV-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: Inhibitory activity (RA2) against Prostaglandin G/H synthase 2 was calculated relative to aspirin
Measurement: IC50 = 8330 nM (pChEMBL 5.079999923706055)
Descriptors: MW 267.29, ALogP 1.82, HBA 4, HBD 0, PSA 63.16, QED 0.74
Compound (SMILES): CCCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: WEXRUCMBJFQVBZ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CNc1ccc(C#CC[C@H](NS(=O)(=O)c2ccc3c(c2)CCCC3)C(=O)N(C)C2CCCC2)cc1
InChIKey: VYPFJVYVLHXXNE-MHZLTWQESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against factor Xa
Measurement: Ki = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 493.67, ALogP 4.1, HBA 4, HBD 2, PSA 78.51, QED 0.57
Compound (SMILES): Oc1c(-c2ccco2)nnc2nc3ccccc3n12
InChIKey: JMXFJDUFWZQJCE-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 15.3 nM (pChEMBL 7.820000171661377)
Descriptors: MW 252.23, ALogP 2.24, HBA 6, HBD 1, PSA 76.45, QED 0.56
Compound (SMILES): CCCc1ccc(S(=O)(=O)N[C@@H](CC#Cc2ccc(NC)cc2)C(=O)N(C)C2CCCC2)cc1
InChIKey: VNEQUOUVFXAVMH-SANMLTNESA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Inhibitory activity against factor Xa
Measurement: Ki = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 481.66, ALogP 4.17, HBA 4, HBD 2, PSA 78.51, QED 0.53
Compound (SMILES): O=C(c1cc2ccccc2[nH]1)c1cc2cc(O)ccc2[nH]1
InChIKey: AALNCHNFTKRFEL-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of purified Platelet-derived growth factor receptor beta kinase activity
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 276.3, ALogP 3.59, HBA 2, HBD 3, PSA 68.88, QED 0.49
Compound (SMILES): Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1
InChIKey: CIQGQJWQZMKOMM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]-CGS- 21680 from adenosine A2a receptor of bovine striatal membrane
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 278.27, ALogP 2.36, HBA 6, HBD 2, PSA 83.54, QED 0.56
Compound (SMILES): Oc1ccc(-c2nnc3nc4ccccc4n3c2O)cc1O
InChIKey: OASBIGBNMZTLBE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cells
Measurement: Ki = 501.19 nM (pChEMBL 6.300000190734863)
Descriptors: MW 294.27, ALogP 2.06, HBA 7, HBD 3, PSA 103.77, QED 0.46
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccc(Cl)cc2nc2ccc(OC)cc12
InChIKey: GPKJTRJOBQGKQK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase mTOR (SINGLE PROTEIN), Homo sapiens
UniProt: P42345
Assay: PUBCHEM_BIOASSAY: Cytometric Cell-Based qHTS for Inhibitors of the mTORC1 Signaling Pathway in MEF (Tsc2-/-, p53-/-) Cells. (Class of assay: confirmatory) 
Measurement: Potency = 16481.6 nM (pChEMBL 4.78000020980835)
Descriptors: MW 399.97, ALogP 5.97, HBA 4, HBD 1, PSA 37.39, QED 0.45
Compound (SMILES): Clc1cccc(N2CCN(Cc3cnn4ccccc34)CC2)c1
InChIKey: YVOSGVTYMLFWSK-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: XVPRVMIFXXOEFR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Binding affinity was evaluated for the displacement of [3H]-SCH- 23390 against bovine Dopamine receptor D1
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 326.83, ALogP 3.31, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): c1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: SIQBEWSXHPNKMH-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 292.39, ALogP 2.66, HBA 4, HBD 0, PSA 23.78, QED 0.74
Compound (SMILES): CN(C)CC(=O)Oc1ccc2[nH]c(C(=O)c3cc4ccccc4[nH]3)cc2c1
InChIKey: HFEANGBCVOPJFK-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P09619
Assay: Inhibition of Platelet-derived growth factor receptor beta autophosphorylation in PAE cells
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 361.4, ALogP 3.35, HBA 4, HBD 2, PSA 78.19, QED 0.32
Compound (SMILES): CCC1(CCC(C)C)C(=O)NC(=O)NC1=O
InChIKey: VIROVYVQCGLCII-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 226.28, ALogP 1.18, HBA 3, HBD 2, PSA 75.27, QED 0.71
Compound (SMILES): CCCCCNC(=O)NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC1CCCCC1
InChIKey: WNIPBGJWMANRGA-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: PDSP Secondary Binding target: SLC6A2 - Compounds are tested at 10 uM concentration, plate are incubated at room temperature in the dark for 90 minutes. Reaction are stopped by vacuum filtration onto 0.3% polyethyleneimine soaked filter mats using Filtermate harvester. Scintillation cocktail is then melted onto microwave-dried filters on a hot plate and the radio activity is counted in Microbia counter. Compounds showing a minimum of 50% inhibition at 10 uM concentration are carried forward in this secondary binding assay to determine equilibrium binding affinity.
Measurement: Ki = 6905.57 nM (pChEMBL 5.159999847412109)
Descriptors: MW 412.51, ALogP 3.52, HBA 6, HBD 3, PSA 130.44, QED 0.32
Compound (SMILES): CN1CCN(C2=Nc3ccccc3Nc3ccc(Cl)cc32)CC1
InChIKey: APOMSSAGEAOUGO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Affinity was evaluated as inhibition constant for dopamine D-4 receptor
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 326.83, ALogP 3.72, HBA 4, HBD 1, PSA 30.87, QED 0.8
Compound (SMILES): Cn1c2ccccc2n2c(=O)c(-c3ccccc3)nnc12
InChIKey: YUHUCHUOJJIJPC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 276.3, ALogP 2.25, HBA 5, HBD 0, PSA 52.19, QED 0.54
Compound (SMILES): CCC(C)C1(CC)C(=O)NC(=O)NC1=O
InChIKey: ZRIHAIZYIMGOAB-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 212.25, ALogP 0.79, HBA 3, HBD 2, PSA 75.27, QED 0.68
Compound (SMILES): Nc1nc2ccc(Cl)cc2c2nc(-c3ccc(Br)o3)nn12
InChIKey: QGBHBAZUMLQTSK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenosine ([3H]CHA) in rat whole brain membranes.
Measurement: IC50 = 1570 nM (pChEMBL 5.800000190734863)
Descriptors: MW 364.59, ALogP 3.54, HBA 6, HBD 1, PSA 82.24, QED 0.56
Compound (SMILES): CCC1(CC)C(=O)NC(=O)N(C)C1=O
InChIKey: FWJKNZONDWOGMI-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 198.22, ALogP 0.5, HBA 3, HBD 1, PSA 66.48, QED 0.66
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)NN)s1)C(c1ccccc1)c1ccccc1
InChIKey: USJGWEUTGWIYFM-XUZZJYLKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the binding affinity against human Coagulation factor Xa
Measurement: Ki = 193 nM (pChEMBL 6.710000038146973)
Descriptors: MW 568.73, ALogP 1.89, HBA 7, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): CNC1=Nc2ccc(Cl)cc2C(c2ccccc2)=[N+]([O-])C1
InChIKey: ANTSCNMPPGJYLG-UHFFFAOYSA-N
Target: Voltage-gated inwardly rectifying potassium channel KCNH2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q12809
Assay: Compound was evaluated for inhibition of human KCNH2 in an in vitro assay with cellular components measured by membrane filtration, radioactivity method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 299.76, ALogP 2.95, HBA 3, HBD 1, PSA 50.46, QED 0.65
Compound (SMILES): CS(=O)(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: GDGNUENLKMKSGL-UXHICEINSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the binding affinity against human Coagulation factor Xa
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 540.47, ALogP 2.05, HBA 5, HBD 4, PSA 145.45, QED 0.28
Compound (SMILES): Oc1c(-c2ccccc2)nnc2nc3ccccc3n12
InChIKey: FAHYFNIQRUEYFR-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human A2B receptor expressed in CHO cells assessed as inhibition of NECA-mediated cAMP accumulation
Measurement: IC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 262.27, ALogP 2.65, HBA 5, HBD 1, PSA 63.31, QED 0.57
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@@H]2CCN2C(=O)[C@H](NCC(=O)O)C2CCCCC2)cc1
InChIKey: DKWNMCUOEDMMIN-PKOBYXMFSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Binding affinity against human thrombin
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 429.52, ALogP 0.81, HBA 5, HBD 5, PSA 148.61, QED 0.29
Compound (SMILES): Nc1ncnc2c1ncn2Cc1ccccc1
InChIKey: MRHCSNNEUHXNIC-UHFFFAOYSA-N
Target: Adenosine receptor A2b (SINGLE PROTEIN), Homo sapiens
UniProt: P29275
Assay: Antagonist activity at human adenosine A2B receptor expressed in CHO cells assessed as inhibition of NECA-stimulated adenylyl cyclase activity
Measurement: Ki > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 225.25, ALogP 1.46, HBA 5, HBD 1, PSA 69.62, QED 0.72
Compound (SMILES): O=C1CN=C(c2ccccc2Cl)c2cc([N+](=O)[O-])ccc2N1
InChIKey: DGBIGWXXNGSACT-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Binding affinity towards human CNR1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 315.72, ALogP 3.04, HBA 4, HBD 1, PSA 84.6, QED 0.68
Compound (SMILES): Oc1nc2ccc(Cl)cc2c2nc(-c3ccco3)nn12
InChIKey: XEVZWKHGVYHGAM-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30543
Assay: Displacement of [3H]-CGH 21680 from Adenosine A2A receptor of rat striatal membranes
Measurement: Ki = 4380 nM (pChEMBL 5.360000133514404)
Descriptors: MW 286.68, ALogP 2.9, HBA 6, HBD 1, PSA 76.45, QED 0.58
Compound (SMILES): Ic1ccc(N2CCN(Cc3cnn4ccccc34)CC2)cc1
InChIKey: OPMVQDXWBONTGB-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 418.28, ALogP 3.26, HBA 4, HBD 0, PSA 23.78, QED 0.61
Compound (SMILES): Cc1noc(NS(=O)(=O)c2ccc(N)cc2)c1C
InChIKey: NHUHCSRWZMLRLA-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 794.3 nM (pChEMBL 6.099999904632568)
Descriptors: MW 267.31, ALogP 1.67, HBA 5, HBD 2, PSA 98.22, QED 0.82
Compound (SMILES): O=C(c1cnn2ccccc12)N1CCN(c2ccc(Cl)cc2)CC1
InChIKey: SGWVLOCBQLQWQV-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 340.81, ALogP 2.95, HBA 4, HBD 0, PSA 40.85, QED 0.72
Compound (SMILES): c1ccn2ncc(CN3CCN(C4CCCCC4)CC3)c2c1
InChIKey: IIRGAHOMCLTQPR-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Binding affinity evaluated for the displacement of [3H]-spiperone against human dopamine receptor D3
Measurement: Ki = 5500 nM (pChEMBL 5.260000228881836)
Descriptors: MW 298.43, ALogP 2.78, HBA 4, HBD 0, PSA 23.78, QED 0.87
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3N(C)c3ccccc32)CC1
InChIKey: XQIPQCHREHNRDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 340.86, ALogP 3.75, HBA 4, HBD 0, PSA 22.08, QED 0.73
Compound (SMILES): CN1CCC(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: ZABVPBHKTKEJLW-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 323.87, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): COC(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCC#Cc1c[nH]cn1)C(c1ccccc1)c1ccccc1
InChIKey: QJZCQIBNRADVSW-UKILVPOCSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Inhibitory activity against Bovine Trypsin
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 499.57, ALogP 2.43, HBA 5, HBD 3, PSA 116.42, QED 0.43
Compound (SMILES): COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChIKey: VLYWMPOKSSWJAL-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 280.31, ALogP 0.87, HBA 6, HBD 2, PSA 107.2, QED 0.8
Compound (SMILES): C=CCC1(CC(C)C)C(=O)NC(=O)NC1=O
InChIKey: UZVHFVZFNXBMQJ-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 224.26, ALogP 0.96, HBA 3, HBD 2, PSA 75.27, QED 0.55
Compound (SMILES): CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChIKey: SKIVFJLNDNKQPD-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 214.25, ALogP 0.09, HBA 4, HBD 2, PSA 89.26, QED 0.68
Compound (SMILES): C#C[C@]1(O)CCC2C3CCC4=CC(=O)CCC4C3CC[C@@]21C
InChIKey: VIKNJXKGJWUCNN-RZXUBOOQSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 298.43, ALogP 3.49, HBA 2, HBD 1, PSA 37.3, QED 0.7
Compound (SMILES): CCCN1CCC[C@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-ZDUSSCGKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro affinity against Dopamine receptor D2 using [3H]DP-5,6-ADTN radioligand in rat striatal homogenate
Measurement: Ki = 189 nM (pChEMBL 6.71999979019165)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)cn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: WNSZHTAQLGVRHC-UWXQCODUSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 846.81, ALogP 6.67, HBA 6, HBD 7, PSA 169.4, QED 0.03
Compound (SMILES): CCCCc1nc2ccccc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: IFVAHIKNRDQTNV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: Displacement of [125I]-Sar1-Ile8-A II at the rabbit aorta angiotensin II receptor, type 1
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 408.51, ALogP 5.27, HBA 5, HBD 1, PSA 72.28, QED 0.4
Compound (SMILES): COc1cc(NS(C)(=O)=O)ccc1Nc1c2ccccc2nc2ccccc12
InChIKey: XCPGHVQEEXUHNC-UHFFFAOYSA-N
Target: 3-hydroxyacyl-CoA dehydrogenase type-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99714
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 393.47, ALogP 4.51, HBA 5, HBD 2, PSA 80.32, QED 0.49
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4ccc(F)cc4)c3c2)C(=O)N[C@@H](CCCN=C(N)N)C(=O)NCc2ccccc2)cc1
InChIKey: YQWMSSSNZMXRPP-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 789.96, ALogP 5.02, HBA 7, HBD 6, PSA 181.13, QED 0.04
Compound (SMILES): CCCN(CCc1ccsc1)C1CCc2c(O)cccc2C1
InChIKey: RHRKSVACMIQFDY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity was evaluated by calculating competition for [3H]spiperone binding on Dopamine receptor D2L of CHO K-1 cells.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 315.48, ALogP 4.27, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CS(=O)(=O)N[C@H](CC1CCCCC1)C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: UQMOAGGBXALCSZ-UXHICEINSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the binding affinity against human Coagulation factor Xa
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 477.63, ALogP 1.47, HBA 5, HBD 4, PSA 145.45, QED 0.31
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1cc(C(=N)NN)cs1)C(c1ccccc1)c1ccccc1
InChIKey: BNTOZARIFVQNCD-LADGPHEKSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the binding affinity against human Coagulation factor Xa
Measurement: Ki = 59000 nM (pChEMBL 4.230000019073486)
Descriptors: MW 568.73, ALogP 1.89, HBA 7, HBD 5, PSA 157.48, QED 0.11
Compound (SMILES): COC(=O)Cn1cc(-c2cccc(Cl)c2)c(=O)c2c(O)cc(OC)cc21
InChIKey: CXCSYLLGUQWHHQ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 373.79, ALogP 3.21, HBA 6, HBD 1, PSA 77.76, QED 0.71
Compound (SMILES): NC(Cc1ccc(N(CCCl)CCCl)cc1)C(=O)O
InChIKey: SGDBTWWWUNNDEQ-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 305.21, ALogP 1.93, HBA 3, HBD 2, PSA 66.56, QED 0.72
Compound (SMILES): C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl
InChIKey: AVOLMBLBETYQHX-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 303.14, ALogP 3.61, HBA 3, HBD 1, PSA 63.6, QED 0.64
Compound (SMILES): O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12
InChIKey: TZBJGXHYKVUXJN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 270.24, ALogP 2.58, HBA 5, HBD 3, PSA 90.9, QED 0.63
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1ccc(C(=N)N)cc1)C1CCCCC1
InChIKey: ZUYOUPIMWZZNEX-RBUKOAKNSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the binding affinity against human Coagulation factor Xa
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 463.6, ALogP 1.08, HBA 5, HBD 4, PSA 145.45, QED 0.34
Compound (SMILES): CS(=O)(=O)N[C@@H](C(=O)N1CCC[C@H]1C(=O)NCc1csc(CN)c1)C(c1ccccc1)c1ccccc1
InChIKey: JHORELGKNODOKT-UKILVPOCSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Compound was evaluated for the binding affinity against human Coagulation factor Xa
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 540.71, ALogP 2.56, HBA 6, HBD 3, PSA 121.6, QED 0.36
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(C(=N)NN)cc1)NS(=O)(=O)c1ccc2ccccc2c1)C1CCCC1
InChIKey: ZPDICRPCOSQEDS-DEOSSOPVSA-N
Target: Prothrombin (SINGLE PROTEIN), Bos taurus
UniProt: P00735
Assay: Compound was tested for inhibitory activity against bovine thrombin
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 493.63, ALogP 2.92, HBA 5, HBD 4, PSA 128.38, QED 0.17
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(CCc3ccccc3)c2c1
InChIKey: YEELQJLZRMCLAG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of EGF-dependent mouse keratinocyte MK cell proliferation
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 405.88, ALogP 5.28, HBA 4, HBD 1, PSA 51.46, QED 0.49
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccccc1
InChIKey: DQFBYFPFKXHELB-VAWYXSNFSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of human recombinant CYP1B1 assessed as fluorescence of resorufin
Measurement: IC50 = 305 nM (pChEMBL 6.519999980926514)
Descriptors: MW 208.26, ALogP 3.58, HBA 1, HBD 0, PSA 17.07, QED 0.56
Compound (SMILES): NCC[C@H](NC(=O)[C@H](Cc1ccc(F)c(F)c1)NC(=O)Nc1ccc2c(CN3CCCC3)nn(Cc3c(Cl)cccc3Cl)c2c1)C(=O)NCc1ccccc1
InChIKey: KEDDGIDZMJSBEW-PXLJZGITSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Antagonist activity at PAR1 in human MDA-MB-231 cells assessed as inhibition of TFLLRN-NH2-induced intracellular calcium mobilization preincubated for 15 mins followed by TFLLRN-NH2 addition by Fluo-4-AM dye based fluorescence assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 791.73, ALogP 6.15, HBA 7, HBD 5, PSA 146.41, QED 0.09
Compound (SMILES): CCCN1CCC[C@@H](c2cccc(O)c2)C1
InChIKey: HTSNFXAICLXZMA-CYBMUJFWSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro binding affinity against cloned mammalian dopamine D2 autoreceptor, expressed in CHO-K1 cells, using [3H]U-86170 as radioligand
Measurement: Ki = 8.5 nM (pChEMBL 8.069999694824219)
Descriptors: MW 219.33, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): CCc1nc2c(C)cc(C)nc2n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1
InChIKey: YFWXFHNZGKNDBC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29089
Assay: Binding affinity for rat angiotensin II receptor, type 1
Measurement: IC50 = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 409.5, ALogP 4.51, HBA 6, HBD 1, PSA 85.17, QED 0.46
Compound (SMILES): COc1ccc(C[C@H](NC(=O)Nc2ccc3c(CN4CCCC4)cn(Cc4c(Cl)cccc4Cl)c3c2)C(=O)N[C@@H](CCCNC(=N)N)C(=O)NCc2ccccc2)cc1
InChIKey: BCXNFSKGOXTNLM-YDAXCOIMSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: In vitro inhibition of human platelet aggregation induced by alpha-thrombin (at a concentration of 0.15 nM)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 840.86, ALogP 6.4, HBA 7, HBD 7, PSA 178.63, QED 0.03
Compound (SMILES): O=C(/C=C/c1ccccc1Cl)c1ccc(O)cc1
InChIKey: GTSKIPKSVPFFLB-JXMROGBWSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 258.7, ALogP 3.94, HBA 2, HBD 1, PSA 37.3, QED 0.67
Compound (SMILES): CN1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: VYHUCPCVCHMNCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.86, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): O=C(/C=C/c1ccc(O)cc1)c1ccccc1
InChIKey: PWWCDTYUYPOAIU-DHZHZOJOSA-N
Target: Pyruvate kinase (SINGLE PROTEIN), Leishmania mexicana
UniProt: Q27686
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Activators of Leishmania Mexicana Pyruvate Kinase (LmPK). (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C(/C=C/c1ccccc1)c1ccc(O)cc1
InChIKey: UAHGNXFYLAJDIN-IZZDOVSWSA-N
Target: GroEL/GroES (PROTEIN COMPLEX), Escherichia coli
UniProt: Q7BGE6
Assay: Inhibition of Escherichia coli GroEL expressed in Escherichia coliDH5alpha/Escherichia coli GroES expressed in Escherichia coli BL21 (DE3) assessed as reduction in GroEL/GroES-mediated denatured soluble pig heart MDH refolding by measuring MDH enzyme activity using sodium mesoxalate as substrate after 20 to 40 mins by malachite green dye based spectrometric analysis
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 224.26, ALogP 3.29, HBA 2, HBD 1, PSA 37.3, QED 0.64
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccccc3)c(Nc3ccccc3)cc21
InChIKey: AAALVYBICLMAMA-UHFFFAOYSA-N
Target: Nuclear factor NF-kappa-B p105 subunit (SINGLE PROTEIN), Homo sapiens
UniProt: P19838
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for NFkB Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 895 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 329.36, ALogP 4.06, HBA 4, HBD 3, PSA 70.23, QED 0.63
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)coc2c1
InChIKey: LDUNOFBTXWMVEY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 302.71, ALogP 3.83, HBA 4, HBD 1, PSA 59.67, QED 0.78
Compound (SMILES): CN1CCN(C2=Nc3cc(Cl)ccc3Oc3ccccc32)CC1
InChIKey: AWHNHDGHHNGACT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 327.82, ALogP 3.77, HBA 4, HBD 0, PSA 28.07, QED 0.74
Compound (SMILES): O=C1NC(=O)c2cc(Nc3ccc(F)cc3)c(Nc3ccc(F)cc3)cc21
InChIKey: RONQPWQYDRPRGG-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in human A431 cells
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 365.34, ALogP 4.34, HBA 4, HBD 3, PSA 70.23, QED 0.6
Compound (SMILES): Nc1cc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: GWMQLCDSIBPQFB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 553.99, ALogP 1.82, HBA 11, HBD 3, PSA 193.36, QED 0.29
Compound (SMILES): COc1ccc(Nc2cc3c(cc2Nc2ccc(OC)cc2)C(=O)NC3=O)cc1
InChIKey: SNNZHOLVTLIFSO-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 389.41, ALogP 4.07, HBA 6, HBD 3, PSA 88.69, QED 0.55
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)Cc3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: OSAPGOFESDADAR-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 655.16, ALogP 3.25, HBA 9, HBD 4, PSA 195.93, QED 0.19
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)c3cccnc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: LCTMKAMVDAFBTQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 642.12, ALogP 2.51, HBA 10, HBD 4, PSA 208.82, QED 0.2
Compound (SMILES): Oc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1
InChIKey: ZDTZOBIXVNHHCR-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.7, ALogP 3.67, HBA 4, HBD 3, PSA 73.58, QED 0.64
Compound (SMILES): C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
InChIKey: JUVIOZPCNVVQFO-HBGVWJBISA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 73078 nM (pChEMBL 4.139999866485596)
Descriptors: MW 394.42, ALogP 3.7, HBA 6, HBD 0, PSA 63.22, QED 0.74
Compound (SMILES): O=C(O)COc1ccc(C(=O)c2cccs2)c(Cl)c1Cl
InChIKey: AGHANLSBXUWXTB-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P07943
Assay: DRUGMATRIX: Aldose Reductase enzyme inhibition (substrate: DL-Glyceraldehyde)
Measurement: IC50 = 3206 nM (pChEMBL 5.489999771118164)
Descriptors: MW 331.18, ALogP 3.75, HBA 4, HBD 1, PSA 63.6, QED 0.85
Compound (SMILES): COc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: RTCVAWRRHHSOCC-NYYWCZLTSA-N
Target: Nonstructural protein 1 (SINGLE PROTEIN), Influenza A virus
UniProt: Q194T2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) 
Measurement: Potency = 8912.5 nM (pChEMBL 5.050000190734863)
Descriptors: MW 254.28, ALogP 3.3, HBA 3, HBD 1, PSA 46.53, QED 0.67
Compound (SMILES): Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1
InChIKey: WSNQCLMGWCDWPM-IZZDOVSWSA-N
Target: Short transient receptor potential channel 4 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QUQ5
Assay: PUBCHEM_BIOASSAY: Confirmation dose response assay for compounds that inhibit transient receptor potential cation channel C4 (TRPC4). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2247, AID2256]
Measurement: EC50  3349.3 nM (pChEMBL 5.474999904632568)
Descriptors: MW 238.29, ALogP 3.6, HBA 2, HBD 1, PSA 37.3, QED 0.65
Compound (SMILES): CC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(=N)N)c2)=NO1
InChIKey: WTULADZJJBGGRF-UHFFFAOYSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Inhibitory activity against thrombin
Measurement: Ki = 5800 nM (pChEMBL 5.239999771118164)
Descriptors: MW 477.55, ALogP 2.81, HBA 6, HBD 4, PSA 160.72, QED 0.32
Compound (SMILES): CN1CCN(C2=Cc3ccccc3Cc3ccc(Cl)cc32)CC1
InChIKey: SFRWZRKAHVGRFO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated by inhibition of [125I]LSD binding to NIH 3T3 cells transfected with cloned rat 5-hydroxytryptamine 2A receptor
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 324.86, ALogP 3.99, HBA 2, HBD 0, PSA 6.48, QED 0.78
Compound (SMILES): CC1CCN(C2=Cc3cc(Cl)ccc3Cc3ccccc32)CC1
InChIKey: AENACYRRZFSOSG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Affinity was evaluated as inhibition constant for serotonin 5-hydroxytryptamine 2A receptor
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 323.87, ALogP 5.47, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): O=C1NC(=O)c2c1c1c3ccccc3[nH]c1c1[nH]c3ccccc3c21
InChIKey: KAJXOWFGKYKMMZ-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein Kinase C(PKC)
Measurement: IC50 = 44700 nM (pChEMBL 4.349999904632568)
Descriptors: MW 325.33, ALogP 3.84, HBA 2, HBD 3, PSA 77.75, QED 0.38
Compound (SMILES): COc1cc2ncnc(Nc3cccc(Cl)c3)c2cc1OC
InChIKey: GFNNBHLJANVSQV-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 4.04, HBA 5, HBD 1, PSA 56.27, QED 0.79
Compound (SMILES): O=c1c(-c2cccc(Cl)c2)coc2cc(O)cc(O)c12
InChIKey: NKDPIBPNSMKOPN-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 288.69, ALogP 3.52, HBA 4, HBD 2, PSA 70.67, QED 0.72
Compound (SMILES): CN(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
InChIKey: FWGDADVNSIYRAD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in human A431 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 343.39, ALogP 4.08, HBA 4, HBD 2, PSA 61.44, QED 0.7
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)CC(F)(F)F)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: ZNHFKOSTJKZJPL-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 647.06, ALogP 2.62, HBA 9, HBD 4, PSA 195.93, QED 0.25
Compound (SMILES): CCCS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: MISQUWCVRRHRCQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 607.11, ALogP 2.46, HBA 9, HBD 4, PSA 195.93, QED 0.25
Compound (SMILES): CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: ZVDBIMWPWVSMPA-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 579.06, ALogP 1.68, HBA 9, HBD 4, PSA 195.93, QED 0.29
Compound (SMILES): COc1cc2c(cc1OC)[C@@H]1C(=O)c3ccc4c(c3O[C@@H]1CO2)C[C@H](C(C)C)O4
InChIKey: DTFARBHXORYQBF-HBGVWJBISA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 396.44, ALogP 3.78, HBA 6, HBD 0, PSA 63.22, QED 0.79
Compound (SMILES): O=C(O)CC(=O)O
InChIKey: OFOBLEOULBTSOW-UHFFFAOYSA-N
Target: Serine racemase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZT4
Assay: Inhibition of human recombinant N-terminal His-tagged serine racemase expressed in Escherichia coli BL21(DE3) using L-serine as substrate after 10 mins by fluorescence assay
Measurement: IC50 = 24900 nM (pChEMBL 4.599999904632568)
Descriptors: MW 104.06, ALogP -0.45, HBA 2, HBD 2, PSA 74.6, QED 0.46
Compound (SMILES): N=C(N)c1cccc(C2=NOC(Cn3cnnn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIKey: NWIZWPMWIKFVDY-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Binding affinity towards trypsin obtained from human purified enzymes
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 546.57, ALogP 0.87, HBA 11, HBD 4, PSA 217.21, QED 0.18
Compound (SMILES): Nc1cc(C2=NOC(Cn3cccn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: SAZSSIWQOHGUHM-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 552.02, ALogP 3.03, HBA 9, HBD 3, PSA 167.58, QED 0.3
Compound (SMILES): NC(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc(Cl)c(N)c2)=NO1
InChIKey: MCOXHAPTJCGWEO-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 1600 nM (pChEMBL 5.796000003814697)
Descriptors: MW 543.99, ALogP 1.8, HBA 8, HBD 5, PSA 204.88, QED 0.28
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)c3ccccc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: XWHWJTYHDNETAB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 641.13, ALogP 3.11, HBA 9, HBD 4, PSA 195.93, QED 0.2
Compound (SMILES): Cc1ccc(Nc2cc3c(cc2Nc2ccc(C)cc2)C(=O)NC3=O)cc1
InChIKey: KSZXNFIEZNOXCC-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of EGF-dependent autophosphorylation of EGF-R in human A431 cells
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 357.41, ALogP 4.67, HBA 4, HBD 3, PSA 70.23, QED 0.59
Compound (SMILES): COc1cc(O)c2c(=O)c(-c3cccc(Cl)c3)cn(C)c2c1
InChIKey: VUACFNCXZKTIEY-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 315.76, ALogP 3.57, HBA 4, HBD 1, PSA 51.46, QED 0.79
Compound (SMILES): Nc1cc(C2=NOC(Cn3cncn3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: XFEYXCNBFQHPPE-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 553, ALogP 2.43, HBA 10, HBD 3, PSA 180.47, QED 0.29
Compound (SMILES): COc1ccc(C2=NOC(CNS(C)(=O)=O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)cc1
InChIKey: HUVITOZOLBEYGQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 4200 nM (pChEMBL 5.376999855041504)
Descriptors: MW 559.63, ALogP 1.46, HBA 9, HBD 3, PSA 179.14, QED 0.35
Compound (SMILES): COc1cc(O)c2c(O)c(-c3cccc(Cl)c3)cnc2c1
InChIKey: FTEDVZPTRHFYOX-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of Protein kinase C alpha
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 301.73, ALogP 3.98, HBA 4, HBD 2, PSA 62.58, QED 0.75
Compound (SMILES): NC1=NC(c2ccccc2F)Cc2ccccc21
InChIKey: XVFZTEAZCMAZMP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2cc(F)ccc21
InChIKey: PZUJYUAPVWDTTH-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2c(F)cccc21
InChIKey: KEASVJPWDYZLCE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 44000 nM (pChEMBL 4.360000133514404)
Descriptors: MW 258.27, ALogP 2.97, HBA 2, HBD 1, PSA 38.38, QED 0.84
Compound (SMILES): NC1=NC(c2ccccc2)Cc2cccc(F)c21
InChIKey: OTLLMGWJZKFCGF-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): C=CCC1Oc2c(Br)cc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: VKYPRKNSJRILPH-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 446.77, ALogP 7.09, HBA 3, HBD 2, PSA 41.49, QED 0.48
Compound (SMILES): C=CCC1Oc2ccc(O)c(Cl)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: CYBZSWXWFMWSAP-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 367.88, ALogP 6.33, HBA 3, HBD 2, PSA 41.49, QED 0.61
Compound (SMILES): Cc1ccc(C)c(OCCCC(C)(C)C(=O)O)c1
InChIKey: HEMJJKBWTPKOJG-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 250.34, ALogP 3.57, HBA 2, HBD 1, PSA 46.53, QED 0.78
Compound (SMILES): CC(=O)N(c1ccccc1)c1cc2c(cc1Nc1ccccc1)C(=O)NC2=O
InChIKey: HLLXEUNKQFCLRG-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF-dependent autophosphorylation of PDGF-R in mouse BALB/c3T3 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 371.4, ALogP 4, HBA 4, HBD 2, PSA 78.51, QED 0.68
Compound (SMILES): COc1ccc2[nH]cc(CCNC(C)=O)c2c1
InChIKey: DRLFMBDRBRZALE-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Mixed type inhibition of human hepatic microsomes CYP1A2 expressed in supersomes coexpressing NADPH-cytochrome P450 reductase using 7-Ethoxyresorufin as substrate measured every 30 secs for 3 mins in presence of NADPH by spectrofluorometric analysis
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 232.28, ALogP 1.86, HBA 2, HBD 2, PSA 54.12, QED 0.84
Compound (SMILES): CS(=O)(=O)NCC1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cn2)CC(c2ccc3onc(N)c3c2)=NO1
InChIKey: TYOJRLVJXRQLFG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 5200 nM (pChEMBL 5.283999919891357)
Descriptors: MW 585.62, ALogP 1.17, HBA 11, HBD 4, PSA 221.96, QED 0.23
Compound (SMILES): Nc1cc(C2=NOC(CNS(=O)(=O)c3ccsc3)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)ccc1Cl
InChIKey: ACMJIXLWVGKLLJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin using human purified enzyme
Measurement: Ki > 8000 nM (pChEMBL 5.0970001220703125)
Descriptors: MW 647.16, ALogP 3.17, HBA 10, HBD 4, PSA 195.93, QED 0.2
Compound (SMILES): NC1=NC(c2nccs2)Cc2ccccc21
InChIKey: RDKMXFCWQURSLL-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 229.31, ALogP 2.15, HBA 4, HBD 1, PSA 51.27, QED 0.81
Compound (SMILES): NC1=NC(c2ccc(F)cc2)Cc2ccccc21
InChIKey: KWMGDJOVVNCHIR-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 240.28, ALogP 2.83, HBA 2, HBD 1, PSA 38.38, QED 0.82
Compound (SMILES): C=CCC1Oc2c(C=C)ccc(OC)c2-c2ccc3c(c21)C(C)=CC(C)(C)N3
InChIKey: XOSVCJKDUIUUIB-UHFFFAOYSA-N
Target: Glucocorticoid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P04150
Assay: Transcriptional repression in HepG2 cells expressing human glucocorticoid receptor
Measurement: EC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 373.5, ALogP 6.62, HBA 3, HBD 1, PSA 30.49, QED 0.61
Compound (SMILES): NC1=NC(c2cccs2)Cc2ccccc21
InChIKey: CDRBKBGYXOOEBB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 8000 nM (pChEMBL 5.099999904632568)
Descriptors: MW 228.32, ALogP 2.75, HBA 3, HBD 1, PSA 38.38, QED 0.8
Compound (SMILES): NC1=NC(C2CC2)Cc2ccccc21
InChIKey: SJEMPPKPSKQEHA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Ability to inhibit conversion of [3H]L-Arg to [3H]L-citrulline catalyzed by endothelial NOS (e NOS) from HUVEC cells
Measurement: IC50 = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 186.26, ALogP 1.73, HBA 2, HBD 1, PSA 38.38, QED 0.71