lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccccc2)c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IGOCRUQJMKYUIC-ZIGFRBMVSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter by using [3H]nisoxetine as a radioligand
Measurement: Ki = 4400 nM (pChEMBL 5.360000133514404)
Descriptors: MW 446.03, ALogP 7.02, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2)c2ccccc21.Cl
InChIKey: XWNSPPJUPOSXFD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.65 nM (pChEMBL 9.1899995803833)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CN1C2CCC1C(CCCOC(c1ccccc1)c1ccccc1)C(c1ccccc1)C2.Cl
InChIKey: DWZOGCDPCSNLFK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter by using [3H]nisoxetine as a radioligand
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 425.62, ALogP 6.84, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccc(F)cc2)c2ccc(F)cc2)N3C)cc1.Cl
InChIKey: WVHMENBXNXCZAT-NXAZAZMDSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Binding affinity against norepinephrine transporter by using [3H]nisoxetine as a radioligand
Measurement: Ki = 1830 nM (pChEMBL 5.739999771118164)
Descriptors: MW 447.57, ALogP 6.65, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CCSC(=N)Nc1ccc(OCc2ccccc2)cc1.I
InChIKey: RENHHXGRTGERAL-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 210 nM (pChEMBL 6.679999828338623)
Descriptors: MW 286.4, ALogP 4.37, HBA 3, HBD 2, PSA 45.11, QED 0.63
Compound (SMILES): CCCN1CCCC(c2ccc(C)c(C)c2)C1.Cl
InChIKey: FYCADJCOSUMNIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]YM-09151-2 was carried out on bovine retinal membrane preparations (low-affinity)
Measurement: Ki = 7600 nM (pChEMBL 5.119999885559082)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76
Compound (SMILES): CN(C)C1CC(c2ccccc2)c2ccccc21.Cl
InChIKey: XLFKPSXGNJGVCH-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 9.5 nM (pChEMBL 8.020000457763672)
Descriptors: MW 237.35, ALogP 3.82, HBA 1, HBD 0, PSA 3.24, QED 0.77
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(OC)cc21.Cl
InChIKey: YSBSWMCGYNESAQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-HT uptake in rat synaptosomal fraction
Measurement: IC50 = 0.53 nM (pChEMBL 9.279999732971191)
Descriptors: MW 322.24, ALogP 4.8, HBA 2, HBD 1, PSA 21.26, QED 0.88
Compound (SMILES): C=CCN1CC[C@]23c4c5ccc(O)c4O[C@H]2C(=O)CC[C@@]3(O)[C@H]1C5.Cl
InChIKey: RGPDIGOSVORSAK-STHHAXOLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: PUBCHEM_BIOASSAY: HTS Image-Based Screen for Selective Antagonists of the KOR Receptor. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1777, AID1778, AID1785, AID1786, AID2284, AID2285, AID2348, AID2352, AID2357, AID2359, AID2370, AID2420, AID2478, AID2491, AID2492, AID2493, AID2495, AID2497, AID2498, AID2500, AID434981, AID449737, AID463105, AID488822, AID488842, AID488935]
Measurement: IC50 = 616 nM (pChEMBL 6.210000038146973)
Descriptors: MW 327.38, ALogP 1.3, HBA 5, HBD 2, PSA 70, QED 0.8
Compound (SMILES): Cl.Clc1ccc(C2CC(N3CCCC3)c3ccccc32)cc1Cl
InChIKey: WGUZDFUTQJHFKF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 332.27, ALogP 5.67, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCSC(=N)Nc1cccc(OC)c1.I
InChIKey: UCVSFCQVQGCGJK-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 560 nM (pChEMBL 6.25)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): CCSC(=N)Nc1ccccc1Cl.Cl
InChIKey: WBMQXLJFUAOIPC-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase in brain (nNOS).
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): CSC(=N)Nc1ccc(Cl)cc1.I
InChIKey: IAMICGGSPZGNBW-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Homo sapiens
UniProt: P35228
Assay: Inhibitory activity against human inducible nitric oxide synthase (iNOS).
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 200.69, ALogP 3.05, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(Br)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: LBRGRCSDDKLJON-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Relaxant effect on isolated rabbit corpus cavernosum
Measurement: EC50 = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 616.47, ALogP 5.78, HBA 9, HBD 1, PSA 114.9, QED 0.17
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)NC1C2CC3CN(C2)CC31.Cl
InChIKey: DHGXYMAJZPNYQQ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Compound was tested for inhibitory activity against Dopamine D1 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 321.81, ALogP 1.61, HBA 4, HBD 2, PSA 67.59, QED 0.83
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccc(OCc3ccccc3)cc2c(=O)n1-c1ccc(N)cc1.Cl
InChIKey: BPIMNXBSFCBLCI-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Relaxant effect on isolated rabbit corpus cavernosum
Measurement: EC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 566.61, ALogP 5.63, HBA 9, HBD 1, PSA 111.24, QED 0.18
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(C)c(OC)c2)c2ccc(OCc3ccccn3)cc2c(=O)n1-c1ccc(N)cc1.Cl.Cl
InChIKey: FDKJBFWXVIRUNA-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Relaxant effect on isolated rabbit corpus cavernosum
Measurement: EC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 551.6, ALogP 5.33, HBA 9, HBD 1, PSA 114.9, QED 0.2
Compound (SMILES): CC(=O)Nc1cccc([C@@H](CN2CCCC2)N(C)C(=O)Cc2ccc(Cl)c(Cl)c2)c1.Cl
InChIKey: XTCKZGSPFWEDGY-VZYDHVRKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of Opioid receptor kappa1 binding to guinea pig brain membranes, using 1 nM [3H]- U69,593 as radioligand
Measurement: Ki = 0.0855 nM (pChEMBL 10.069999694824219)
Descriptors: MW 448.39, ALogP 4.79, HBA 3, HBD 1, PSA 52.65, QED 0.66
Compound (SMILES): CC[C@@]12CCN(CC3CC3)C[C@@H]1Oc1ccc(O)cc12.Cl
InChIKey: KFFNNODYSUFAGI-QJHJCNPRSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: O55242
Assay: Binding affinity for mouse sigma opioid receptor
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
Descriptors: MW 273.38, ALogP 2.92, HBA 3, HBD 1, PSA 32.7, QED 0.92
Compound (SMILES): CC(=O)N[C@H]1CCC[C@H]2CC[C@@H](C(=O)N[C@H]3CCCN(C(=N)N)C3O)N2C1=O.Cl
InChIKey: SVRRCPAUGOAJGO-OGHSRHPJSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: In vitro ability to inhibit the activity of Plasmin
Measurement: IC50 = 74000 nM (pChEMBL 4.130000114440918)
Descriptors: MW 394.48, ALogP -1.17, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): Cl.N=C(N)N1C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
InChIKey: VSXXNHGNASPVAF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08483
Assay: In vitro receptor binding against Muscarinic acetylcholine receptor M3 in rat submandibular gland was determined using [3H]pirenzepine
Measurement: Kd = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 317.39, ALogP 1.19, HBA 4, HBD 3, PSA 99.64, QED 0.44
Compound (SMILES): CSc1ccccc1NCC1=NCCN1.Cl
InChIKey: OGDPWAJDPLTWOW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 11.22 nM (pChEMBL 7.949999809265137)
Descriptors: MW 221.33, ALogP 1.82, HBA 4, HBD 2, PSA 36.42, QED 0.76
Compound (SMILES): Br.Oc1cc2c(c(Br)c1O)CCNCC2c1ccccc1
InChIKey: NYAMJPQXUKPMIX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: The compound was evaluated for the binding affinity towards Dopamine receptor D2 at low affinity state.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 334.21, ALogP 3.14, HBA 3, HBD 3, PSA 52.49, QED 0.7
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H](CN1CCCC1)c1cccc(N)c1.Cl
InChIKey: ZMPYWGLWKIVMGP-BDQAORGHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for the inhibition of Opioid receptor kappa1 binding to guinea pig brain membranes, using 1 nM [3H]- U69,593 as radioligand
Measurement: Ki = 14.9 nM (pChEMBL 7.829999923706055)
Descriptors: MW 406.36, ALogP 4.41, HBA 3, HBD 1, PSA 49.57, QED 0.72
Compound (SMILES): COC(=O)c1ccccc1SCC(CN(C)C)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: NWSPJBGHEOBSJO-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 463.6, ALogP 5.21, HBA 6, HBD 0, PSA 55.84, QED 0.22
Compound (SMILES): CN1C2CCC1CC(OC(c1ccccc1)c1ccc(Cl)cc1)C2.Cl
InChIKey: FXKCQWIUITUJFU-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 341.88, ALogP 5.07, HBA 2, HBD 0, PSA 12.47, QED 0.77
Compound (SMILES): CCSc1ccccc1NCC1=NCCN1.Cl
InChIKey: JKURLTYDYMJPLW-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25100
Assay: Affinity to human Alpha-1D adrenergic receptor determined by radioligand binding techniques from rat-1 fibroblasts membranes
Measurement: Ki = 57.54 nM (pChEMBL 7.239999771118164)
Descriptors: MW 235.36, ALogP 2.21, HBA 4, HBD 2, PSA 36.42, QED 0.77
Compound (SMILES): CN(C)CC(CSc1ccccc1)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: FDDYZQYPOMARIG-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 405.56, ALogP 5.42, HBA 4, HBD 0, PSA 29.54, QED 0.33
Compound (SMILES): COC(=O)c1c(-c2cc(OC)c(OC)c(OC)c2)c2ccnc(OCc3ncccn3)c2c(=O)n1Cc1ccnc(C)c1.Cl
InChIKey: RBJCBXAXUHCWBR-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Canis lupus familiaris
UniProt: O77746
Assay: Inhibitory activity against phosphodiesterase 5 (PDE5) isolated from canine lung
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 583.6, ALogP 4, HBA 12, HBD 0, PSA 136.78, QED 0.22
Compound (SMILES): CN(C)CC(CNNC(N)=O)C(=O)c1ccc(OCc2ccccc2)cc1.Cl
InChIKey: GBXUHEYXYWRWJR-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.45, ALogP 1.8, HBA 5, HBD 3, PSA 96.69, QED 0.44
Compound (SMILES): Br.c1ccc(N2CCN(CCCCCNC3=Nc4ccccc4OC3)CC2)cc1
InChIKey: UEITZSRVSGIJGE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity at cloned human D4 dopamine receptor in CHO cells using [3H]-YM 09151 as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 378.52, ALogP 3.69, HBA 5, HBD 1, PSA 40.1, QED 0.75
Compound (SMILES): Cc1ccc(SCC(CN(C)C)C(=O)c2ccc(OCc3ccccc3)cc2)cc1C.Cl
InChIKey: VWGGYLUVMOQSNA-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: In vitro inhibition of the c-src tyrosine kinase activity in A431 membranes using angiotensin II as phosphate acceptor as substrate
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 433.62, ALogP 6.04, HBA 4, HBD 0, PSA 29.54, QED 0.29
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCNCC2C(=O)NO)cc1.Cl
InChIKey: WNDMJNCVTIBVCL-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 329.38, ALogP -0.45, HBA 6, HBD 3, PSA 107.97, QED 0.51
Compound (SMILES): Cl.c1ccc(C2=NC[C@H](CN3CCN(c4ccccc4)CC3)N2)cc1
InChIKey: XWQNGPJBPLHHIO-GMUIIQOCSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]spiperone from human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 320.44, ALogP 2.23, HBA 4, HBD 1, PSA 30.87, QED 0.94
Compound (SMILES): CC(=N)Nc1ccc([N+](=O)[O-])cc1.Cl
InChIKey: IDOICUCUJPRZAD-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 179.18, ALogP 2, HBA 3, HBD 2, PSA 79.02, QED 0.32
Compound (SMILES): CSc1ccc(C2CN3CCCC3c3c(Br)cccc32)cc1.Cl
InChIKey: NUULVIXSLQBEMD-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Mus musculus
UniProt: Q60857
Assay: Tested in vitro for serotonin(5-HT) neuronal uptake inhibition
Measurement: Ki = 4.1 nM (pChEMBL 8.390000343322754)
Descriptors: MW 374.35, ALogP 5.45, HBA 2, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): Br.NC1Cc2cc(O)c(O)cc2C(c2ccccc2)C1
InChIKey: IFTQXCVDKYKVJW-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal homogenates, using [3H]SCH-23390 as radioligand.
Measurement: IC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.32, ALogP 2.5, HBA 3, HBD 3, PSA 66.48, QED 0.69
Compound (SMILES): Cl.NC1CCS(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: XXOYOMFGJGJQRD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The equilibrium dissociation constant of the inhibitor-enzyme complex of human Carbonic anhydrase II
Measurement: Ki = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 282.37, ALogP -0.43, HBA 6, HBD 2, PSA 120.32, QED 0.72
Compound (SMILES): C=CCN(CC=C)C1Cc2ccccc2C(c2ccccc2)C1.Cl
InChIKey: OFRUPXFAFFGETI-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Binding affinity against dopamine receptor D1 from rat striatal homogenates, using [3H]SCH-23390 as radioligand.
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 303.45, ALogP 4.81, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Cl.O=C(O)C1=CCNCC1
InChIKey: SUWREQRNTXCCBL-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 127.14, ALogP -0.01, HBA 2, HBD 2, PSA 49.33, QED 0.52
Compound (SMILES): CC(=N)Nc1ccc(C(=O)O)cc1.Cl
InChIKey: JXTQYGCIFHWZSI-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 178.19, ALogP 1.79, HBA 2, HBD 3, PSA 73.18, QED 0.48
Compound (SMILES): Cl.Cl.N=C(N)c1cccc(N2CCCCN(C3CCN(CCc4ccccc4)CC3)C2=O)c1
InChIKey: AFNPIAJBSNBBDF-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 419.57, ALogP 3.7, HBA 3, HBD 2, PSA 76.66, QED 0.55
Compound (SMILES): CC(=N)Nc1ccc(C(N)=O)cc1.Cl
InChIKey: KUCOYPTUHNVOEJ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 7200 nM (pChEMBL 5.139999866485596)
Descriptors: MW 177.21, ALogP 1.19, HBA 2, HBD 3, PSA 78.97, QED 0.47
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)/C=C\CNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: DLUPLDRJCWJNLK-FIROTODESA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 670.9, ALogP 3.5, HBA 9, HBD 5, PSA 159.85, QED 0.17
Compound (SMILES): Br.Br.CC(=N)Nc1ccc(CNO)cc1
InChIKey: BWNBLBZETHTYKX-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 179.22, ALogP 1.57, HBA 3, HBD 4, PSA 68.14, QED 0.32
Compound (SMILES): Cc1c(C(=O)NN2CCCCC2)nn(-c2ccc(Cl)cc2Cl)c1-c1ccc(Cl)cc1.Cl
InChIKey: REOYOKXLUFHOBV-UHFFFAOYSA-N
Target: Cannabinoid receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34972
Assay: Displacement of [3H]CP-55940 from human CB2 receptor expressed in CHO cells
Measurement: Ki = 1580 nM (pChEMBL 5.800000190734863)
Descriptors: MW 463.8, ALogP 5.94, HBA 4, HBD 1, PSA 50.16, QED 0.52
Compound (SMILES): COC(=O)[C@H]1NC(=O)C(Cc2ccccc2)OCCNC(=O)[C@@H](NC(=O)[C@@H](N)Cc2c(C)cc(O)cc2C)C(C)(C)SSC1(C)C.Cl
InChIKey: HVILDAGPPRJFNN-JKNWYXLHSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Compound was evaluated for its binding affinity by displacement of [3H]- DAMPGO from opioid receptor mu by using opioid radioligand binding assay
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 674.89, ALogP 2.72, HBA 10, HBD 5, PSA 169.08, QED 0.22
Compound (SMILES): CC(=N)Nc1ccc(CCN)cc1.Cl.Cl
InChIKey: OTBYFKCGABTGED-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 177.25, ALogP 1.6, HBA 2, HBD 3, PSA 61.9, QED 0.48
Compound (SMILES): Br.Br.CNCc1ccc(NC(C)=N)cc1
InChIKey: ARVXEXLSTYBDRT-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 56 nM (pChEMBL 7.25)
Descriptors: MW 177.25, ALogP 1.82, HBA 2, HBD 3, PSA 47.91, QED 0.49
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC1CCCCC1)NC(=O)CCNC(=O)[C@H](Cc1ccccc1)NC(=O)N1CCC(N)CC1)C(=O)NCc1cnc(C)nc1N.Cl.Cl
InChIKey: PZAXYHXVUCQBBX-JQSQJEQZSA-N
Target: Pepsin A (SINGLE PROTEIN), Sus scrofa
UniProt: P00791
Assay: In vitro inhibitory activity against porcine Pepsin.
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 793.03, ALogP 1.97, HBA 10, HBD 8, PSA 246.79, QED 0.1
Compound (SMILES): Br.Br.Br.CC(=N)Nc1ccc(CNCc2cccc(C(C)=N)c2)cc1
InChIKey: VWKCKZQAQJLJEO-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity against human neuronal nitric oxide synthase (nNOS) isoenzyme.
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 294.4, ALogP 3.77, HBA 3, HBD 4, PSA 71.76, QED 0.48
Compound (SMILES): Cl.NC[C@@H]1O[C@H](c2ccccc2)Cc2c(O)cccc21
InChIKey: DIYPFWJJZMUWIU-MOGJOVFKSA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: In vitro inhibition of dopamine stimulated adenylate cyclase
Measurement: Ki = 52.5 nM (pChEMBL 7.28000020980835)
Descriptors: MW 255.32, ALogP 2.71, HBA 3, HBD 2, PSA 55.48, QED 0.87
Compound (SMILES): Cl.NC[C@H]1O[C@H](c2ccccc2)Cc2c1ccc(Br)c2O
InChIKey: XAJYZZVCTFHTRT-LDXVYITESA-N
Target: D(1) dopamine receptor (SINGLE PROTEIN), Carassius auratus
UniProt: P35406
Assay: In vitro inhibition of dopamine stimulated adenylate cyclase
Measurement: Ki = 197 nM (pChEMBL 6.710000038146973)
Descriptors: MW 334.21, ALogP 3.47, HBA 3, HBD 2, PSA 55.48, QED 0.88
Compound (SMILES): Cl.Fc1ccc(C(c2ccc(F)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIKey: NFKPPSNTQMFDIW-KQGICBIGSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 404.5, ALogP 5.39, HBA 2, HBD 0, PSA 6.48, QED 0.54
Compound (SMILES): Cl.O=C1c2sccc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
InChIKey: VCVKDKPZVLKZPY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A receptor in rat striatal membrane.
Measurement: Ki = 6.761 nM (pChEMBL 8.170000076293945)
Descriptors: MW 398.5, ALogP 5.04, HBA 5, HBD 0, PSA 46.34, QED 0.62
Compound (SMILES): COc1ccc(S(=O)(=O)N2CCCN(C(=O)CN)CC2C(=O)NO)cc1.Cl
InChIKey: ZBMBWHUMSXZQLX-UHFFFAOYSA-N
Target: Collagenase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P45452
Assay: Inhibition of matrix metalloprotease-13 (MMP-13)
Measurement: IC50 = 46 nM (pChEMBL 7.340000152587891)
Descriptors: MW 386.43, ALogP -1.25, HBA 7, HBD 3, PSA 142.27, QED 0.42
Compound (SMILES): CCC/N=C(\N)n1cccn1.Cl
InChIKey: SMTGBEIHRBSAIR-UHFFFAOYSA-N
Target: Nitric oxide synthase, inducible (SINGLE PROTEIN), Mus musculus
UniProt: P29477
Assay: Inhibition against induced Nitric Oxide Synthase(iNOS)
Measurement: Ki = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 152.2, ALogP 0.46, HBA 3, HBD 1, PSA 56.2, QED 0.49
Compound (SMILES): Cl.O=C(Nc1ccc(C(=O)N2C[C@H]3CSCCN3Cc3ccccc32)c(Cl)c1)c1ccccc1-c1ccccc1
InChIKey: JTGGAFQKSNSCJZ-UQIIZPHYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Inhibition of 1 nM AVP-induced calcium mobilisation in cells expressing human vasopressin V1a receptor
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 554.12, ALogP 6.84, HBA 4, HBD 1, PSA 52.65, QED 0.3
Compound (SMILES): COCCCOc1cc(C[C@@H](C[C@H](N)[C@@H](O)C[C@H](C(=O)NCC(C)(C)C(N)=O)C(C)C)C(C)C)ccc1OC.Cl
InChIKey: BSJUIBZAXCXFMZ-NATPOTRJSA-N
Target: Pepsin A (SINGLE PROTEIN), Homo sapiens
UniProt: P0DJD9
Assay: Inhibition human pepsin A
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.77, ALogP 3.29, HBA 7, HBD 4, PSA 146.13, QED 0.19
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C(C)C)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: MNIKGZYFLQZIHV-JUJAXGASSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR luciferase assay
Measurement: IC50 = 229.09 nM (pChEMBL 6.639999866485596)
Descriptors: MW 493.65, ALogP 3.96, HBA 5, HBD 2, PSA 82.11, QED 0.55
Compound (SMILES): CN1CCN(CCCN2c3ccccc3Sc3ccc(C(F)(F)F)cc32)CC1.Cl
InChIKey: RIULCFSTKRDHBX-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 407.51, ALogP 4.95, HBA 4, HBD 0, PSA 9.72, QED 0.71
Compound (SMILES): CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccccc3)cc1)CC2.Cl
InChIKey: AOOTYIRLUTVCBQ-PQQSRXGVSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at human CCR5 expressed in HOS cells assessed as inhibition of cell fusion with HIV gp120 expressing HEK293 cells by LTR luciferase assay
Measurement: IC50 = 7.762 nM (pChEMBL 8.109999656677246)
Descriptors: MW 533.71, ALogP 4.88, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1.Cl
InChIKey: QBEYTQZMQMRCRI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 1584.89 nM (pChEMBL 5.800000190734863)
Descriptors: MW 435.57, ALogP 3.74, HBA 4, HBD 0, PSA 53.09, QED 0.62
Compound (SMILES): CC(C)(C)C(=O)N1CCN(c2ccc(OCCCN3CCCCC3)cc2)C(=O)C1.Cl
InChIKey: UDGQQGZVMXRRQI-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 2511.89 nM (pChEMBL 5.599999904632568)
Descriptors: MW 401.55, ALogP 3.16, HBA 4, HBD 0, PSA 53.09, QED 0.69
Compound (SMILES): Cc1ccc(C(=O)N2CCN(c3ccc(OC4CCN(C5CCC5)CC4)cc3)C(=O)C2)cc1.Cl
InChIKey: GFGGZTNVJUNZEE-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 1995.26 nM (pChEMBL 5.699999809265137)
Descriptors: MW 447.58, ALogP 3.88, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cl.O=C(c1ccc(F)cc1)N1CCN(c2ccc(OC3CCN(C4CCC4)CC3)cc2)C(=O)C1
InChIKey: YUWFKFBORNVPBT-UHFFFAOYSA-N
Target: Alpha-1B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35368
Assay: Antagonist activity at human recombinant adrenergic alpha 1B receptor expressed in Rat1 cells assessed as inhibition of phenylephrine-induced cellular calcium mobilization
Measurement: Ki < 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 451.54, ALogP 3.71, HBA 4, HBD 0, PSA 53.09, QED 0.7
Compound (SMILES): Cl.N#Cc1ccc(C(=O)N2CCN(c3ccc(OCCCN4CCCCC4)cc3)C(=O)C2)cc1
InChIKey: PJJQGSLLJOVYBM-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: Inhibition of human CYP2C19
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 446.55, ALogP 3.3, HBA 5, HBD 0, PSA 76.88, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCCCN1C(=O)c1ccccc1)Cc1cc(F)c(F)cc1F
InChIKey: LTALNRXMONGPGY-PKLMIRHRSA-N
Target: Prolyl endopeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P48147
Assay: Inhibition of POP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 405.42, ALogP 3.04, HBA 3, HBD 1, PSA 66.64, QED 0.78
Compound (SMILES): Cl.NCCC[C@](N)(C(=O)O)C(F)F
InChIKey: VKDGNNYJFSHYKD-FYZOBXCZSA-N
Target: Peripheral myelin protein 22 (SINGLE PROTEIN), Homo sapiens
UniProt: Q01453
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Human Peripheral Myelin Protein 22 (PMP22) Expression/Activity. (Class of assay: confirmatory) 
Measurement: Potency = 37933 nM (pChEMBL 4.420000076293945)
Descriptors: MW 182.17, ALogP -0.23, HBA 3, HBD 3, PSA 89.34, QED 0.55
Compound (SMILES): Br.CC(Cc1ccc(O)cc1)NCC(O)c1cc(O)cc(O)c1
InChIKey: SGZRQMALQBXAIQ-UHFFFAOYSA-N
Target: High affinity choline transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9GZV3
Assay: PUBCHEM_BIOASSAY: Dose responses of compounds that inhibit the Choline Transporter (CHT) - 5 point CRC. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488975, AID488997, AID493221, AID493222]
Measurement: IC50  1.068 nM (pChEMBL 8.970999717712402)
Descriptors: MW 303.36, ALogP 2.06, HBA 5, HBD 5, PSA 92.95, QED 0.56
Compound (SMILES): C=CCOC(C)C1=CC(C)(C)Nc2ccc(-c3cc(F)ccc3OC)cc21.Cl
InChIKey: KJWIQMYKCALYDM-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Displacement of fluormone from human estrogen receptor by fluorescence binding assay
Measurement: IC50 > 2000 nM (pChEMBL 5.698999881744385)
Descriptors: MW 367.46, ALogP 5.68, HBA 3, HBD 1, PSA 30.49, QED 0.67
Compound (SMILES): Cl.NC1CN(c2cc(-c3ccsc3)ncn2)CC1c1cc(F)c(F)cc1F
InChIKey: RZNQLFINCJHZDT-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: Inhibition of CYP3A4
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 376.41, ALogP 3.55, HBA 5, HBD 1, PSA 55.04, QED 0.71
Compound (SMILES): COC(=O)[C@@H]1[C@H]2C[C@H]3c4[nH]c5ccccc5c4CCN3C[C@@H]2CC[C@@H]1O.Cl
InChIKey: PIPZGJSEDRMUAW-VJDCAHTMSA-N
Target: Alpha-2B adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18089
Assay: Displacement of [3H]MK912 from adrenergic alpha-2B receptor expressed in COS7 cells
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 354.45, ALogP 2.65, HBA 4, HBD 2, PSA 65.56, QED 0.77
Compound (SMILES): COc1ccc2cncc(Cc3nc4c([nH]3)c(=O)n(C)c(=O)n4CC(C)C)c2c1.Cl
InChIKey: SZVYQDVXHONCIE-UHFFFAOYSA-N
Target: cGMP-dependent 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O00408
Assay: Inhibition of human platelet PDE2 by [3H]cGMP scintillation proximity assay
Measurement: IC50 = 4600 nM (pChEMBL 5.340000152587891)
Descriptors: MW 393.45, ALogP 2.23, HBA 7, HBD 1, PSA 94.8, QED 0.56
Compound (SMILES): C[C@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-KXNXZCPBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): CC1(C)c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: RXKJSZVEJJOWGQ-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): CC1c2nnc(C(F)(F)F)n2C(C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-CSUQSBBVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccc1C(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: GESRRLSITZLOAD-NWGPWHLASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 83000 nM (pChEMBL 4.079999923706055)
Descriptors: MW 565.44, ALogP 4.82, HBA 5, HBD 1, PSA 77.04, QED 0.34
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2[C@H](C)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: YURKADDHYZPDMA-UAQRUVFQSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 435.37, ALogP 3.14, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(F)c(F)cc1F
InChIKey: KSNXZZQZUKGOEL-FMBFNYOVSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 587 nM (pChEMBL 6.230000019073486)
Descriptors: MW 633.44, ALogP 5.84, HBA 5, HBD 1, PSA 77.04, QED 0.27
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)[C@@H]1Cc1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: AQVOYEKSNXXHIW-WSCVZUBPSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 515.43, ALogP 3.94, HBA 5, HBD 1, PSA 77.04, QED 0.4
Compound (SMILES): C[C@@H]1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: QYXSQTCNDFEYSX-GHXDPTCOSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.34, ALogP 2.58, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1C(O)c1ccc(F)cc1)Cc1cc(F)c(F)cc1F
InChIKey: VPONPEJJHCIOEY-RFLUNGCUSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 531.43, ALogP 3.43, HBA 6, HBD 2, PSA 97.27, QED 0.38
Compound (SMILES): CC1(C)CN(C(=O)C[C@H](N)Cc2cc(F)c(F)cc2F)Cc2nnc(C(F)(F)F)n21.Cl
InChIKey: XACMNTAHNROASM-HNCPQSOCSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 54000 nM (pChEMBL 4.269999980926514)
Descriptors: MW 435.37, ALogP 2.75, HBA 5, HBD 1, PSA 77.04, QED 0.59
Compound (SMILES): C[C@H]1Cn2c(nnc2C(F)(F)F)CN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: LLJMVNGYTLVAMA-KXNXZCPBSA-N
Target: Dipeptidyl peptidase 9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q86TI2
Assay: Inhibition of DPP9
Measurement: IC50 = 53000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 421.35, ALogP 2.4, HBA 5, HBD 1, PSA 77.04, QED 0.61
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1CC(F)(F)F)Cc1cc(F)c(F)cc1F
InChIKey: FZMOJLAESPLYDO-DAPMCEHPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 489.34, ALogP 3.51, HBA 5, HBD 1, PSA 77.04, QED 0.52
Compound (SMILES): Cl.N[C@@H](CC(=O)N1CCn2c(nnc2C(F)(F)F)C1Cc1ccccn1)Cc1cc(F)c(F)cc1F
InChIKey: ZQLLFYQKYNSZTJ-VCJQCBJBSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 132 nM (pChEMBL 6.880000114440918)
Descriptors: MW 498.43, ALogP 3.2, HBA 6, HBD 1, PSA 89.93, QED 0.42
Compound (SMILES): C=CCC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: AMAHMSXRBHLIJI-IXCAENJASA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of QPP
Measurement: IC50 = 33000 nM (pChEMBL 4.480000019073486)
Descriptors: MW 447.38, ALogP 3.13, HBA 5, HBD 1, PSA 77.04, QED 0.42
Compound (SMILES): CN(C)C(=O)CC1c2nnc(C(F)(F)F)n2CCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.Cl
InChIKey: NSNXYLYKGIWDIN-IXCAENJASA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: Inhibition of DPP4
Measurement: IC50 = 377 nM (pChEMBL 6.420000076293945)
Descriptors: MW 492.42, ALogP 2.04, HBA 6, HBD 1, PSA 97.35, QED 0.49
Compound (SMILES): Cc1cccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c1C.Cl
InChIKey: BMMRHWOSSJELQZ-LMOVPXPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): COc1ccc(OC(=O)N(CC(=O)O)Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)cc1.Cl
InChIKey: VNRMGWLEPYHHBK-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at PPAR gamma in human HEK cells by transactivation assay
Measurement: IC50 = 1410 nM (pChEMBL 5.849999904632568)
Descriptors: MW 516.55, ALogP 5.37, HBA 7, HBD 1, PSA 111.33, QED 0.28
Compound (SMILES): Cc1ccc(NC(=O)CSc2nnc([C@@H](N)Cc3c[nH]c4ccccc34)o2)c(C)c1.Cl
InChIKey: LMIZKTXKVFZVCF-LMOVPXPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))]
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 421.53, ALogP 4.14, HBA 6, HBD 3, PSA 109.83, QED 0.39
Compound (SMILES): CCc1ccccc1NC(=O)CSc1nnc([C@@H](N)Cc2c[nH]c3ccccc23)o1.Cl
InChIKey: OPEFYTUMEVROIB-LMOVPXPDSA-N
Target: Cruzipain (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P25779
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1476 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent))]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 421.53, ALogP 4.09, HBA 6, HBD 3, PSA 109.83, QED 0.37
Compound (SMILES): CN(C)CCCN1c2ccccc2Sc2ccc(Cl)cc21.Cl
InChIKey: FBSMERQALIEGJT-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 318.87, ALogP 4.89, HBA 3, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cl.O=C(O)c1ccc(OCCn2ccnc2)cc1
InChIKey: PVKDFUXBDJPRGU-UHFFFAOYSA-N
Target: Fructose-bisphosphate aldolase (SINGLE PROTEIN), Giardia intestinalis
UniProt: A8B2U2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ]
Measurement: Potency = 17740.7 nM (pChEMBL 4.75)
Descriptors: MW 232.24, ALogP 1.66, HBA 4, HBD 1, PSA 64.35, QED 0.85
Compound (SMILES): Cl.c1ccc(Cn2cc(CCC3CCNCC3)c3ccccc32)cc1
InChIKey: YZMQXPMPGACABB-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: In vivo inhibition of uptake of 5-HT in human platelets
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 318.46, ALogP 4.62, HBA 2, HBD 1, PSA 16.96, QED 0.73
Compound (SMILES): Br.CCCN(CCC)[C@@H]1CCc2cccc(O)c2C1
InChIKey: BATPBOZTBNNDLN-PFEQFJNWSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 316.2 nM (pChEMBL 6.5)
Descriptors: MW 247.38, ALogP 3.37, HBA 2, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CCN(CC)CC(=O)Nc1c(C)cccc1C.Cl
InChIKey: IYBQHJMYDGVZRY-UHFFFAOYSA-N
Target: RecQ-like DNA helicase BLM (SINGLE PROTEIN), Homo sapiens
UniProt: P54132
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Inhibitors of Bloom&apos;s syndrome helicase (BLM). (Class of assay: confirmatory) [Related pubchem assays: 593 (Fluorescein region spectral profiling screen), 594 (Rhodamine region spectral profiling screen)]
Measurement: Potency = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 234.34, ALogP 2.58, HBA 2, HBD 1, PSA 32.34, QED 0.85
Compound (SMILES): COC(=O)C1CN=CNC1.Cl
InChIKey: CABORNMPUYGHNU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Mus musculus
UniProt: Q9ERZ3
Assay: Tested against Muscarinic acetylcholine receptor M3 expressed in A9 L cell line
Measurement: EC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 142.16, ALogP -0.59, HBA 4, HBD 1, PSA 50.69, QED 0.5
Compound (SMILES): CN1C[C@@H]2Cn3c(c(C4=C(c5cn(C)c6ccccc56)C(=O)NC4=O)c4ccccc43)C[C@H]2C1.Cl
InChIKey: VAPUWJSPUKOQCG-MCJVGQIASA-N
Target: Protein kinase C gamma type (SINGLE PROTEIN), Rattus norvegicus
UniProt: P63319
Assay: Inhibition of Protein kinase C gamma (PKC)
Measurement: IC50 = 5.4 nM (pChEMBL 8.270000457763672)
Descriptors: MW 450.54, ALogP 3.43, HBA 5, HBD 1, PSA 59.27, QED 0.48
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: WULUWDXPFLMTFK-BFJZJBFFSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was evaluated for its 50% inhibitory concentration against cow protease enzyme trypsin
Measurement: IC50 = 156 nM (pChEMBL 6.809999942779541)
Descriptors: MW 444.54, ALogP -0.48, HBA 5, HBD 5, PSA 151.85, QED 0.3
Compound (SMILES): CCO[C@@]12Cc3c([nH]c4ccccc34)[C@]3(C)Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)C2C5.Cl
InChIKey: RBQWDCMVDQOGFO-KXUCVLAISA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: Compound was evaluated for the binding affinity towards Opioid receptor kappa 1 in rat brain homogenates using [3H]U-69593 as radioligand
Measurement: Ki = 59.2 nM (pChEMBL 7.230000019073486)
Descriptors: MW 456.59, ALogP 4.79, HBA 4, HBD 2, PSA 57.72, QED 0.59
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: NZCRQQCLZNUYRO-PXMMJQJFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 16300 nM (pChEMBL 4.789999961853027)
Descriptors: MW 467.99, ALogP 6.99, HBA 2, HBD 0, PSA 12.47, QED 0.39
Compound (SMILES): CCCN1CCCC(C2CCCCC2C)C1.Cl
InChIKey: KZICMDMOOBIEJX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]-YM-09151-2 was carried out on bovine striatal membrane preparations
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1CCC(=C2c3ccccc3C=Cc3ccccc32)CC1.Cl
InChIKey: ZPMVNZLARAEGHB-UHFFFAOYSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 1000 nM (pChEMBL 6)
Descriptors: MW 287.41, ALogP 4.7, HBA 1, HBD 0, PSA 3.24, QED 0.58
Compound (SMILES): Cl.O=C(OCCN1CCC(c2ccccc2)CC1)C1(c2ccc([N+](=O)[O-])cc2)CCCC1
InChIKey: RQQAHFSSIAWEPI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Shows potent sigma ligands for [3H](=)-PENT-labeled sigma site in guinea pig
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 422.53, ALogP 4.83, HBA 5, HBD 0, PSA 72.68, QED 0.36
Compound (SMILES): C#CCN(C)CCCOc1ccc(Cl)cc1Cl.Cl
InChIKey: BBAZDLONIUABKI-UHFFFAOYSA-N
Target: Endonuclease 4 (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0A6C1
Assay: PUBCHEM_BIOASSAY: Counterscreen for APE1 Inhibitors: qHTS Validation Assay for Inhibitors of Endonuclease IV. (Class of assay: confirmatory) [Related pubchem assays: 1705, 1707 ]
Measurement: Potency = 5623.4 nM (pChEMBL 5.25)
Descriptors: MW 272.18, ALogP 3.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): Cl.Clc1ccccc1CN1CCc2sccc2C1
InChIKey: MTKNGOHFNXIVOS-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 = 10000 nM (pChEMBL 5)
Descriptors: MW 263.79, ALogP 3.96, HBA 2, HBD 0, PSA 3.24, QED 0.79
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccccc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: SJBRVEJXPOIOEW-PXMMJQJFSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 432.01, ALogP 6.71, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): C1CCC(/N=C(\NC23CC4CC(CC(C4)C2)C3)N2CCOCC2)CC1.Cl
InChIKey: FZALCKUJYZCDOX-UHFFFAOYSA-N
Target: Thrombopoietin (SINGLE PROTEIN), Homo sapiens
UniProt: P40225
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identification of Small Molecule Agonists for Thrombopoietin (TPO) Signaling Pathway. (Class of assay: confirmatory) [Related pubchem assays: 918 ]
Measurement: Potency = 7943.3 nM (pChEMBL 5.099999904632568)
Descriptors: MW 345.53, ALogP 3.57, HBA 2, HBD 1, PSA 36.86, QED 0.61
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccccc2)c2ccc(Cl)cc2)N3C)cc1.Cl
InChIKey: IGOCRUQJMKYUIC-ZIGFRBMVSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 31600 nM (pChEMBL 4.5)
Descriptors: MW 446.03, ALogP 7.02, HBA 2, HBD 0, PSA 12.47, QED 0.4
Compound (SMILES): CN1C2CCC1C(CCCOC(c1ccccc1)c1ccccc1)C(c1ccccc1)C2.Cl
InChIKey: DWZOGCDPCSNLFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 7970 nM (pChEMBL 5.099999904632568)
Descriptors: MW 425.62, ALogP 6.84, HBA 2, HBD 0, PSA 12.47, QED 0.37
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccc(F)cc2)c2ccc(F)cc2)N3C)cc1.Cl
InChIKey: WVHMENBXNXCZAT-NXAZAZMDSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against Muscarinic acetylcholine receptor M1 by using [3H]pirenzepine as a radioligand
Measurement: Ki = 15500 nM (pChEMBL 4.809999942779541)
Descriptors: MW 447.57, ALogP 6.65, HBA 2, HBD 0, PSA 12.47, QED 0.42
Compound (SMILES): CCCN1CCCC(c2ccc(C)c(C)c2)C1.Cl
InChIKey: FYCADJCOSUMNIA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Affinity for Dopamine receptor D2 using [3H]-YM-09151-2 was carried out on bovine striatal membrane preparations
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 231.38, ALogP 3.89, HBA 1, HBD 0, PSA 3.24, QED 0.76