lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C(=C/c1cc(CCCCN2CCN(c3ccccc3)CC2)on1)\c1ccccc1.Cl
InChIKey: GPZBHWMHLKUHEN-WPDLWGESSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 387.53, ALogP 4.99, HBA 4, HBD 0, PSA 32.51, QED 0.51
Compound (SMILES): COc1ccc(-c2cc(CCCCN3CCN(c4ccccc4OC)CC3)on2)c(OC)c1.Cl
InChIKey: ZRUVDPINVPKPDX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of the radioligand [3H]YM-09151-2 from cloned human Dopamine receptor D3 expressed in CHO cells
Measurement: Ki = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 451.57, ALogP 4.51, HBA 7, HBD 0, PSA 60.2, QED 0.42
Compound (SMILES): CCCN[C@@H]1CCc2ccc(OS(=O)(=O)C(F)(F)F)cc2C1.Cl
InChIKey: XDVTUCPWTBAABN-UTONKHPSSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: In vitro binding affinity towards Dopamine receptor D3 by using [3H]spiperone as radioligand
Measurement: Ki = 359 nM (pChEMBL 6.449999809265137)
Descriptors: MW 337.36, ALogP 2.77, HBA 4, HBD 1, PSA 55.4, QED 0.66
Compound (SMILES): CCCCC1CCCCC(N)=N1.Cl
InChIKey: ILVCOOLKDRRADQ-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of human nNeuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 168.28, ALogP 2.48, HBA 2, HBD 1, PSA 38.38, QED 0.69
Compound (SMILES): C[C@@H]1CCCC(N)=NC1.Cl
InChIKey: MCQGDMHXQSVJCT-FYZOBXCZSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity evaluated from soluble cell extract of human endothelia constitutive enzyme (Endothelial nitric oxide synthase) and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 39000 nM (pChEMBL 4.409999847412109)
Descriptors: MW 126.2, ALogP 1.16, HBA 2, HBD 1, PSA 38.38, QED 0.52
Compound (SMILES): Cl.NC1=NC(c2ccccc2)CCCC1
InChIKey: XDAVHPHLGGRZID-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of human Neuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 6600 nM (pChEMBL 5.179999828338623)
Descriptors: MW 188.27, ALogP 2.66, HBA 2, HBD 1, PSA 38.38, QED 0.72
Compound (SMILES): CCC(CC)CC1CCCCC(N)=N1.Cl
InChIKey: JNYFPDUQFHJYOP-UHFFFAOYSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P29475
Assay: Inhibitory activity evaluated from soluble cell extract of human Neuronal nitric oxide synthase and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 5400 nM (pChEMBL 5.269999980926514)
Descriptors: MW 196.34, ALogP 3.11, HBA 2, HBD 1, PSA 38.38, QED 0.74
Compound (SMILES): Cl.NC1=NCCCCC1
InChIKey: QYMDLBQFLKOPGW-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity evaluated from soluble cell extract of human endothelia constitutive enzyme (Endothelial nitric oxide synthase) and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 112.18, ALogP 0.92, HBA 2, HBD 1, PSA 38.38, QED 0.5
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@H]1CCCN(C(=N)N)C1O.Cl
InChIKey: IYCHLJUNTPGPDR-CCYOJKHQSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory concentration against trypsin.
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 544.66, ALogP 1.41, HBA 5, HBD 6, PSA 160.64, QED 0.18
Compound (SMILES): CCC1CCCCN=C1N.Cl
InChIKey: JAYRIVWAKATUQZ-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity evaluated from soluble cell extract of human endothelia constitutive enzyme (Endothelial nitric oxide synthase) and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 38000 nM (pChEMBL 4.420000076293945)
Descriptors: MW 140.23, ALogP 1.55, HBA 2, HBD 1, PSA 38.38, QED 0.59
Compound (SMILES): C=CCC1CCCCC(N)=N1.Cl
InChIKey: KSSBLKZMYPTJTA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity evaluated from soluble cell extract of human endothelia constitutive enzyme (Endothelial nitric oxide synthase) and partially purified by DEAE-sepharose chromatography
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 152.24, ALogP 1.86, HBA 2, HBD 1, PSA 38.38, QED 0.6
Compound (SMILES): COc1cccc(OC)c1OCCNCC1COc2ccccc2O1.Cl
InChIKey: KAHMEWANVDFFCQ-UHFFFAOYSA-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 = 95283.4 nM (pChEMBL 4.019999980926514)
Descriptors: MW 345.4, ALogP 2.51, HBA 6, HBD 1, PSA 58.18, QED 0.74
Compound (SMILES): Cl.O=C(O)CC[C@H](NC(=O)CCC(NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N1CCC2(CCCC2)CC1)C(=O)Nc1cccc2cccnc12
InChIKey: CXAUZVNXXKPXST-BJSSTWLPSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro inhibition of gastrin-induced [Ca2+] cytosolic elevation in isolated rabbit parietal cells
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 696.63, ALogP 5.59, HBA 6, HBD 4, PSA 157.8, QED 0.19
Compound (SMILES): CCCn1c(=O)c2nc(-c3cc(NC(=O)CCCN)nn3C)[nH]c2n(CCC)c1=O.Cl
InChIKey: DKOPIZMDPYEJLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Binding affinity of compound for displacement of specific [3H]ZM-241385 binding at human adenosine A2A receptor expressed in CHO cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 416.49, ALogP 0.78, HBA 9, HBD 3, PSA 145.62, QED 0.47
Compound (SMILES): Cl.c1ccc(C2(N3CCCCC3)CCCCC2)cc1
InChIKey: BUAJNGPDPGKBGV-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: PubChem BioAssay. Counterscreen for agonists of heterodimerization of the mu 1 (OPRM1) and delta 1 (OPRD1) opioid receptors: Luminescence-based cell-based high throughput dose response assay to identify agonists of OPRM1 homodimerization. (Class of assay: confirmatory) 
Measurement: EC50 = 6290 nM (pChEMBL 5.199999809265137)
Descriptors: MW 243.39, ALogP 4.33, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN1CCCC(c2cccc(C)c2)C1.Cl
InChIKey: RHFLFFLNDKHYFG-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 (high-affinity)
Measurement: Ki = 42 nM (pChEMBL 7.380000114440918)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCCC(CC)CNC(=N)NC(=N)NCCCCCCNC(=N)NC(=N)NCC(CC)CCCC.Cl.Cl
InChIKey: BRJJFBHTDVWTCJ-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 508.8, ALogP 4.26, HBA 4, HBD 10, PSA 167.58, QED 0.07
Compound (SMILES): Cl.O=C(c1ccncc1)c1ccc(S(=O)(=O)CC(CCCc2ccccc2)C(=O)NO)cc1
InChIKey: YHLIANIUQRLCCV-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of Matrix metalloprotease-2
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 452.53, ALogP 3.23, HBA 6, HBD 2, PSA 113.43, QED 0.28
Compound (SMILES): Cl.O=C(O)CN1C(=O)[C@@H](N[C@@H](CCc2ccccc2)C(=O)O)CCc2ccccc21
InChIKey: YTPHNZMVACGXHO-APTPAJQOSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibition of Angiotensin I converting enzyme
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 396.44, ALogP 2.09, HBA 4, HBD 3, PSA 106.94, QED 0.63
Compound (SMILES): COc1ccc(CCN(C)CCCN2CCc3cc(OC)c(OC)cc3CC2=O)cc1OC.Cl
InChIKey: ZRNKXJHEQKMWCH-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 456.58, ALogP 3.21, HBA 6, HBD 0, PSA 60.47, QED 0.52
Compound (SMILES): Br.COc1cc2c(cc1OC)CN(C)CC2
InChIKey: ZSXIRIJVHHYGLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compounds were tested for inhibition against human liver Monoamine oxidase B (competitive inhibition was observed)
Measurement: Ki = 29000 nM (pChEMBL 4.539999961853027)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CCCN1CCCC(c2ccccc2)C1.Cl
InChIKey: HUSUPDDKKNANEJ-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 (high-affinity)
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@@H]1CC2
InChIKey: IJVRIRGMZPKDAM-GGMFNZDASA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCCCC3)cc2)cc1.Cl
InChIKey: JTIIPPNQSNPJSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: Q9JI35
Assay: Potency at histamine H3 receptor subtype, was tested on guinea pig right ileum
Measurement: Kd = 30.9 nM (pChEMBL 7.510000228881836)
Descriptors: MW 337.46, ALogP 4.84, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): CCC(=O)N(c1ccccc1)[C@H]1CCN(CC(O)c2ccccc2)C[C@@H]1C.Cl
InChIKey: KQPQDFGRJDIUNS-UTXNBJRJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity towards Opioid receptor kappa 1 using [3H]U-69593 as radioligand.
Measurement: Ki = 84.8 nM (pChEMBL 7.070000171661377)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CSc2ccccc2O1.Cl
InChIKey: OWRADFDDJVNMGL-UHFFFAOYSA-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 = 60119.8 nM (pChEMBL 4.21999979019165)
Descriptors: MW 361.46, ALogP 3.23, HBA 6, HBD 1, PSA 48.95, QED 0.73
Compound (SMILES): Br.CN1CCc2cc(O)c(O)cc2C1
InChIKey: DIOSEYVQKFBXID-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta4 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P12392
Assay: Displacement of [3H]epibatidine from rat alpha4/beta4 nAChR expressed in HEK293 cells
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 179.22, ALogP 1.09, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): CN1CCc2ccccc2C1.Cl
InChIKey: ZNQJFIFFHMOZQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Compounds were tested for inhibition against human liver Monoamine oxidase B (competitive inhibition was observed)
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 147.22, ALogP 1.67, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ccc(C)nc34)c2Cl)cc1.Cl
InChIKey: AKEWZQKXKAGNNM-QFHYWFJHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 591.5, ALogP 5.58, HBA 5, HBD 2, PSA 100.63, QED 0.25
Compound (SMILES): CCCc1csc2c1CN[C@@H]1CCc3cc(O)c(O)cc3[C@@H]21.Cl
InChIKey: LHMUIGSLAXSPDA-SATBOSKTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity against Dopamine receptor D2 like from rat caudate membrane using [3H]-spiperone as radioligand
Measurement: Ki = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 315.44, ALogP 3.66, HBA 4, HBD 3, PSA 52.49, QED 0.74
Compound (SMILES): Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)Nc4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: BILOSQNGCXHUNO-UHFFFAOYSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.23 nM (pChEMBL 9.640000343322754)
Descriptors: MW 709.59, ALogP 7.05, HBA 8, HBD 3, PSA 143.37, QED 0.14
Compound (SMILES): Cl.Nc1nc(O)c2[nH]c(N)c(Cc3ccsc3)c2n1
InChIKey: SLNICZJKQXPOJA-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Ability to inhibit purine nucleoside phosphorylase (PNP)
Measurement: Ki = 830 nM (pChEMBL 6.079999923706055)
Descriptors: MW 261.31, ALogP 1.48, HBA 6, HBD 4, PSA 113.84, QED 0.56
Compound (SMILES): Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)Nc5ccncc5)cc4)c3Cl)c2n1.Cl
InChIKey: MPJXXENGJKFXAV-FNXZNAJJSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.42 nM (pChEMBL 9.380000114440918)
Descriptors: MW 720.62, ALogP 7.05, HBA 8, HBD 2, PSA 131.34, QED 0.14
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4c(-c5ccccc5)cc(C)nc34)c2C)cc1.Cl
InChIKey: ABPNSOGFLXSOHW-DIRYEVLESA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 626.76, ALogP 6.56, HBA 5, HBD 2, PSA 100.63, QED 0.17
Compound (SMILES): CN(C(=O)Cc1csc2ccccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: PXMNFXCFJWBAAR-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards Opioid receptor mu 1 was determined
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): Cl.O=C(Cc1cccc2sccc12)N[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: ZQBHJIPKEJQHCA-JAXOOIEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor was determined
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 342.51, ALogP 3.97, HBA 3, HBD 1, PSA 32.34, QED 0.91
Compound (SMILES): CN(Cc1cccc2occc12)C(=O)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: WOCCYGKYAYYCAE-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor was determined
Measurement: Ki = 20300 nM (pChEMBL 4.690000057220459)
Descriptors: MW 340.47, ALogP 4.05, HBA 3, HBD 0, PSA 36.69, QED 0.84
Compound (SMILES): CO[C@H]1C[C@H](N(C)C(=O)Cc2cccc3occc23)[C@@H](N2CCCC2)C[C@H]1OC.Cl
InChIKey: YLBMNTZHYXTZAZ-LEEMMYBWSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor was determined
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 400.52, ALogP 3.09, HBA 5, HBD 0, PSA 55.15, QED 0.75
Compound (SMILES): CN(CCc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: VKPQOOHVDGCKLA-GZJHNZOKSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 14300 nM (pChEMBL 4.840000152587891)
Descriptors: MW 342.55, ALogP 4.78, HBA 3, HBD 0, PSA 6.48, QED 0.77
Compound (SMILES): Cl.O=C(Cc1cccc2sccc12)O[C@@H]1CCCC[C@H]1N1CCCC1
InChIKey: BNVKRYCPCSRBJS-JAXOOIEVSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 3340 nM (pChEMBL 5.480000019073486)
Descriptors: MW 343.49, ALogP 4.39, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): CCCCCN(CCN1CCCC1)C(=O)Cc1cccc2sccc12.Cl
InChIKey: JXVCUSPWQAUEQR-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 5200 nM (pChEMBL 5.28000020980835)
Descriptors: MW 358.55, ALogP 4.56, HBA 3, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): Cl.O=C(Cc1cccc2sccc12)N1CC2CCCN2[C@@H]2CCCC[C@H]21
InChIKey: WMVFCYDLPZQEGQ-TXCKIBRGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor was determined
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 354.52, ALogP 4.06, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCc1nc2c(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)NC)cc4)c3Cl)cccc2n1C.Cl
InChIKey: JIMOOGSFOAPLJW-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 608.53, ALogP 5.17, HBA 6, HBD 2, PSA 105.56, QED 0.24
Compound (SMILES): Cl.O=C(Cc1cccc2sccc12)NCCN1CCCC1
InChIKey: IGMRWTMJFXQNLD-UHFFFAOYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 288.42, ALogP 2.66, HBA 3, HBD 1, PSA 32.34, QED 0.92
Compound (SMILES): Cc1cc(-n2ccnc2)c2cccc(OCc3c(Cl)ccc(-n4cccc4CNC(=O)/C=C/c4ccc(C(=O)NCc5ccccn5)cc4)c3Cl)c2n1.Cl
InChIKey: CBPSRDIZAZVIGL-KCUXUEJTSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.43 nM (pChEMBL 9.369999885559082)
Descriptors: MW 742.67, ALogP 8.06, HBA 8, HBD 2, PSA 115.96, QED 0.12
Compound (SMILES): Cc1cc(-n2cccn2)c2cccc(OCc3c(Cl)ccc(N(C)C(=O)CNC(=O)/C=C/c4ccc(C(=O)N(C)C)cc4)c3Cl)c2n1.Cl
InChIKey: UTFZUQDQGBRZML-YFMOEUEHSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: In vitro inhibitory activity towards human bradykinin receptor B2 expressed in CHO cells using [3H]BK (1.0 nM) as a radioligand
Measurement: IC50 = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 671.59, ALogP 6.11, HBA 7, HBD 1, PSA 109.66, QED 0.18
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(Cl)c(COc3cccc4ncc(C)nc34)c2Cl)cc1.Cl
InChIKey: AFSNDUSSWFDOIU-KYIGKLDSSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Concentration required to inhibit specific binding of [3H]BK (1.2 nM) to A-431 cells (human epidermoid carcinoma) which express Bradykinin receptor B2 by 50%.
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 592.48, ALogP 4.98, HBA 6, HBD 2, PSA 113.52, QED 0.27
Compound (SMILES): CN(C(=O)Cc1cccc2occc12)[C@@H]1CCCC[C@H]1N1CCC(CO)C1.Cl
InChIKey: NECJLZZADVMMRV-KHSUDJFRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor was determined
Measurement: Ki = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 370.49, ALogP 3.06, HBA 4, HBD 1, PSA 56.92, QED 0.88
Compound (SMILES): CN(C(=O)Cc1cccc2ccsc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: HTPHAKQKMUZJJO-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards opioid receptor mu was determined
Measurement: Ki = 650 nM (pChEMBL 6.190000057220459)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CN(C(=S)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: KRXSSJNPPCSSOG-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Binding affinity towards mu opioid receptor was determined
Measurement: Ki = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 372.6, ALogP 5.11, HBA 3, HBD 0, PSA 6.48, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(/C=C/C(=O)NCC(=O)N(C)c2ccc(C)c(COc3cccc4ccc(C)nc34)c2C)cc1.Cl
InChIKey: ZOSQYMGEJPOAKL-PUBYZPQMSA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Inhibition specific binding of [3H]BK (1.0 nM) to human Bradykinin receptor B2 which was expressed in CHO (Chinese hamster ovary) cells by 50%.
Measurement: IC50 = 4.8 nM (pChEMBL 8.319999694824219)
Descriptors: MW 550.66, ALogP 4.89, HBA 5, HBD 2, PSA 100.63, QED 0.29
Compound (SMILES): Cl.c1ccc(C2CN3CCSC3=N2)cc1
InChIKey: LAZPBGZRMVRFKY-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 = 5011.9 nM (pChEMBL 5.300000190734863)
Descriptors: MW 204.3, ALogP 2.15, HBA 3, HBD 0, PSA 15.6, QED 0.7
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccc(Cl)cc1)C(c1ccc(Cl)cc1)C2.Cl
InChIKey: FVYWKSILOCXXSF-YPPOKKNRSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 462 nM (pChEMBL 6.329999923706055)
Descriptors: MW 466.45, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccccc2)c2ccccc2)N3C)cc1.Cl
InChIKey: IYZADDRKJJQSHU-NXAZAZMDSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 121 nM (pChEMBL 6.920000076293945)
Descriptors: MW 411.59, ALogP 6.37, HBA 2, HBD 0, PSA 12.47, QED 0.47
Compound (SMILES): CN(C(=O)Cc1cccc2sccc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: SMTWGXNCZYEREB-STYNFMPRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity for the Opioid receptor mu 1
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 356.54, ALogP 4.31, HBA 3, HBD 0, PSA 23.55, QED 0.81
Compound (SMILES): CCCN1CCCC(C2CCC(C)CC2)C1.Cl
InChIKey: VEZPDTDPAJZQPZ-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 (high-affinity)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCCN1CCCC(C2CCCC(C)C2)C1.Cl
InChIKey: QBGKRLIXQFIXKV-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 (high-affinity)
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1C2CCC1C(CCCOC(c1ccccc1)c1ccc(Cl)cc1)C(c1ccccc1)C2.Cl
InChIKey: JNGCRMUNHHXVQG-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity against serotonin transporter by using [3H]-citalopram as a radioligand
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 460.06, ALogP 7.49, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): CCCN1CCCC(c2ccccc2C)C1.Cl
InChIKey: IGRUNYOHRLPRPG-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 (high-affinity)
Measurement: Ki = 449 nM (pChEMBL 6.349999904632568)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): CCCN1CCCC(C2CCCCC2)C1.Cl
InChIKey: KCYYJMBGUPDGOG-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 (high-affinity)
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 209.38, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): CCCN1CCCC(c2ccc(C)cc2)C1.Cl
InChIKey: KRWLIMACVFTUBK-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 (high-affinity)
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 217.36, ALogP 3.58, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): Cc1ccsc1C(=CCCN1CCC[C@@H](C(=O)O)C1)c1sccc1C.Cl
InChIKey: YUKARLAABCGMCN-PKLMIRHRSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30531
Assay: Inhibition of human GAT1 transfected in CHO cells assessed as [3H]GABA uptake after 20 mins by liquid scintillation counting analysis
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Cl.O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: SNGGBKYQZVAQKA-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 79.4 nM (pChEMBL 7.099999904632568)
Descriptors: MW 335.45, ALogP 4.31, HBA 2, HBD 1, PSA 40.54, QED 0.86
Compound (SMILES): CC(C)CNCc1cc2sc(S(N)(=O)=O)cc2s1.Cl
InChIKey: PLXIKRHVWFWFPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 304.46, ALogP 2.36, HBA 5, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCSCC3)sc2s1
InChIKey: VENTTXOWXOXNGY-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 4.02 nM (pChEMBL 8.399999618530273)
Descriptors: MW 391.57, ALogP 1.39, HBA 7, HBD 2, PSA 92.5, QED 0.8
Compound (SMILES): CNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: KHXDGIAJZXQOOH-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The compound was tested for in vitro binding affinity against human Carbonic anhydrase II
Measurement: Ki = 20.9 nM (pChEMBL 7.679999828338623)
Descriptors: MW 262.38, ALogP 1.33, HBA 5, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CSCCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: IQSOSBWESLEOSO-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 1.92 nM (pChEMBL 8.720000267028809)
Descriptors: MW 322.5, ALogP 2.06, HBA 6, HBD 2, PSA 72.19, QED 0.8
Compound (SMILES): CCCN(CCN1C(=O)c2ccccc2C1=O)C1COc2cccc(OC)c2C1.Cl
InChIKey: JKLZWXDQKZMGDM-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Bos taurus
UniProt: Q75Z89
Assay: Binding affinity towards 5-hydroxytryptamine 2 receptor in calf frontal cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 394.47, ALogP 3.01, HBA 5, HBD 0, PSA 59.08, QED 0.68
Compound (SMILES): CNC1CC(c2ccc(C(F)(F)F)cc2)c2ccccc21.Cl
InChIKey: OZNMRISTTDITKO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 291.32, ALogP 4.5, HBA 1, HBD 1, PSA 12.03, QED 0.86
Compound (SMILES): COCCOCCNC(C)c1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: FDOKKYLHIDPGDL-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 3.05 nM (pChEMBL 8.520000457763672)
Descriptors: MW 364.51, ALogP 1.92, HBA 7, HBD 2, PSA 90.65, QED 0.66
Compound (SMILES): CCCN(CCCCn1c(=O)oc2cccnc21)C1COc2cccc(OC)c2C1.Cl
InChIKey: WLNXBKAOUFEAAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28564
Assay: Binding affinity for 5-hydroxytryptamine 1B receptor in rat cortex, striatum and globus pallidus
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 411.5, ALogP 3.49, HBA 7, HBD 0, PSA 69.73, QED 0.5
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: BNJPDABFHZPRHK-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 6.1 nM (pChEMBL 8.210000038146973)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): Cl.NC1CC1c1ccccc1
InChIKey: ZPEFMSTTZXJOTM-UHFFFAOYSA-N
Target: Ferritin light chain (SINGLE PROTEIN), Equus caballus
UniProt: P02791
Assay: PUBCHEM_BIOASSAY: qHTS Validation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) 
Measurement: Potency = 50118.7 nM (pChEMBL 4.300000190734863)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): COCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: ICJOQJXWXLKPAB-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 1.34 nM (pChEMBL 8.869999885559082)
Descriptors: MW 364.51, ALogP 1.71, HBA 7, HBD 1, PSA 81.86, QED 0.73
Compound (SMILES): CNC1CC(c2ccc(F)c(F)c2)c2ccccc21.Cl
InChIKey: TZEKCMDUGMIYRX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 1.6 nM (pChEMBL 8.800000190734863)
Descriptors: MW 259.3, ALogP 3.76, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: HTDUITIECWAOFD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 255.34, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): COCCOCCN(CCOC)C(C)c1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: HDTIWXKPZWJTCF-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 1.54 nM (pChEMBL 8.8100004196167)
Descriptors: MW 422.59, ALogP 2.28, HBA 8, HBD 1, PSA 91.09, QED 0.53
Compound (SMILES): CCCN(CCC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: UAEXDORTSWNSKE-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 362.34, ALogP 6.69, HBA 1, HBD 0, PSA 3.24, QED 0.55
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CN3CCSCC3)sc2s1
InChIKey: OUXNZDPFMOCANQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 0.44 nM (pChEMBL 9.359999656677246)
Descriptors: MW 334.51, ALogP 2.16, HBA 6, HBD 1, PSA 63.4, QED 0.93
Compound (SMILES): COCCOCCN(CCOCCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: LORJLAQPAKZMCQ-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The compound was tested for in vitro binding affinity against human Carbonic anhydrase II
Measurement: Ki = 2.77 nM (pChEMBL 8.5600004196167)
Descriptors: MW 452.62, ALogP 1.74, HBA 9, HBD 1, PSA 100.32, QED 0.41
Compound (SMILES): COCCOCCN(CCOC)Cc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: SPVJOXNUZABMPM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 1.58 nM (pChEMBL 8.800000190734863)
Descriptors: MW 408.57, ALogP 1.72, HBA 8, HBD 1, PSA 91.09, QED 0.54
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: ZPWAKSBTYPRABT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: PWTQREHTJFEOPR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 2.4 nM (pChEMBL 8.619999885559082)
Descriptors: MW 306.24, ALogP 5.13, HBA 1, HBD 0, PSA 3.24, QED 0.74
Compound (SMILES): COCCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: BKKZGNMRKYYKQK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 306.43, ALogP 1.35, HBA 6, HBD 2, PSA 81.42, QED 0.79
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CNCCF)sc2s1
InChIKey: CZSOUVUHIIOQTN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 1.98 nM (pChEMBL 8.699999809265137)
Descriptors: MW 294.4, ALogP 1.67, HBA 5, HBD 2, PSA 72.19, QED 0.82
Compound (SMILES): CNCc1cc2sc(S(N)(=O)=O)cc2s1.Cl
InChIKey: BMLRPJWMNHMJMN-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 11.8 nM (pChEMBL 7.929999828338623)
Descriptors: MW 262.38, ALogP 1.33, HBA 5, HBD 2, PSA 72.19, QED 0.88
Compound (SMILES): CNC1CC(c2ccccc2)c2ccccc21.Cl
InChIKey: RMRIARHPQQJAPT-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 223.32, ALogP 3.48, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Cl.Clc1ccc(C2CC(N3CCCCC3)c3ccccc32)cc1Cl
InChIKey: OUECGJRXTBWOQI-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 346.3, ALogP 6.06, HBA 1, HBD 0, PSA 3.24, QED 0.64
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: QICQDZXGZOVTEF-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.26 nM (pChEMBL 9.59000015258789)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CNC1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OEMHKMRPAWLAHX-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 257.76, ALogP 4.14, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): COCCN(CCOC)Cc1cc2sc(S(N)(=O)=O)cc2s1.Cl
InChIKey: QTOZCZTWZCTSMA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 0.95 nM (pChEMBL 9.020000457763672)
Descriptors: MW 364.51, ALogP 1.71, HBA 7, HBD 1, PSA 81.86, QED 0.73
Compound (SMILES): CNC1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: VDFJLEHMPGWECD-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 310.2, ALogP 4.93, HBA 1, HBD 1, PSA 12.03, QED 0.83
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(F)cc21.Cl
InChIKey: CGECTQJRJHIQML-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccc(F)cc21.Cl
InChIKey: XYTWFRSYUKHPOL-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 324.23, ALogP 5.27, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: UTWIUSJXJIZJOV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.66 nM (pChEMBL 9.180000305175781)
Descriptors: MW 320.26, ALogP 5.57, HBA 1, HBD 1, PSA 12.03, QED 0.78
Compound (SMILES): CCNC1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: LKMYNZNMMGBUIR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 306.24, ALogP 5.18, HBA 1, HBD 1, PSA 12.03, QED 0.82
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(C(=O)NCCN3CCOCC3)sc2s1
InChIKey: FYTUALXJOFOOFK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 6.38 nM (pChEMBL 8.199999809265137)
Descriptors: MW 375.5, ALogP 0.67, HBA 7, HBD 2, PSA 101.73, QED 0.8
Compound (SMILES): CCOC(=O)c1ccc(NC(=N)SCC)cc1.I
InChIKey: OBEMJCMXFQUDGP-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 252.34, ALogP 2.96, HBA 4, HBD 2, PSA 62.18, QED 0.49
Compound (SMILES): CNC1CC(c2ccc(Br)cc2)c2ccccc21.Cl
InChIKey: ZGCDBBPLYVELNO-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 302.22, ALogP 4.25, HBA 1, HBD 1, PSA 12.03, QED 0.87
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CN(CCO)CCO)sc2s1
InChIKey: HEVCVDKBMARSAI-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 336.46, ALogP 0.4, HBA 7, HBD 3, PSA 103.86, QED 0.68
Compound (SMILES): CCSC(=N)Nc1ccccc1.I
InChIKey: MDGDHIMLZYCSAG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 180.28, ALogP 2.79, HBA 2, HBD 2, PSA 35.88, QED 0.54
Compound (SMILES): Br.CCCN(CCO)C1CCc2cc(O)c(O)cc2C1
InChIKey: VHMKERHDOLPZOK-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP
Measurement: IC50 = 2420 nM (pChEMBL 5.619999885559082)
Descriptors: MW 265.35, ALogP 1.66, HBA 4, HBD 3, PSA 63.93, QED 0.71
Compound (SMILES): CNC1CC(c2ccc(F)cc2)c2ccccc21.Cl
InChIKey: CSAKUHPHIGANOR-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 241.31, ALogP 3.62, HBA 1, HBD 1, PSA 12.03, QED 0.85
Compound (SMILES): CC(C=O)N(Cc1cc2cc(S(N)(=O)=O)sc2s1)C(C)C=O.Cl
InChIKey: XSDOKTWMSKVZRG-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: The compound was tested for in vitro binding affinity against human Carbonic anhydrase II
Measurement: Ki = 1.49 nM (pChEMBL 8.829999923706055)
Descriptors: MW 360.48, ALogP 1.59, HBA 7, HBD 1, PSA 97.54, QED 0.76
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CNCC3CC3)sc2s1
InChIKey: GENYOWCOPAVQKR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro binding affinity against human carbonic anhydrase II
Measurement: Ki = 6.7 nM (pChEMBL 8.170000076293945)
Descriptors: MW 302.45, ALogP 2.11, HBA 5, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): CN(C)C1CC(c2ccc(F)cc2)c2ccc(C(F)(F)F)cc21.Cl
InChIKey: XLZKLVNMMRJDGB-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 323.33, ALogP 4.98, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CCSC(=N)Nc1ccccc1OC.Cl
InChIKey: QGSWJXFSRSRYDE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 210.3, ALogP 2.79, HBA 3, HBD 2, PSA 45.11, QED 0.6
Compound (SMILES): CCSC(=N)Nc1ccc(OC(F)(F)F)cc1.Cl
InChIKey: HZZDCJJJXOZMJX-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 264.27, ALogP 3.68, HBA 3, HBD 2, PSA 45.11, QED 0.65
Compound (SMILES): CN(C)C1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OVJNHNBVBSWVJG-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 271.79, ALogP 4.48, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): C[C@H]1C2Cc3ccc(N4CCCCC4)cc3[C@@]1(C)CCN2CC1CC1.Cl.Cl
InChIKey: NSSAATCTRDHKKP-AOELJDQBSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding affinity was determined against Opioid receptor delta 1 obtained from guinea pig brain membranes using [3H]naltrindole as radioligand
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 338.54, ALogP 4.61, HBA 2, HBD 0, PSA 6.48, QED 0.79
Compound (SMILES): Cl.Oc1cc2c(cc1O)CC(NCCCl)CC2
InChIKey: JZAZPXNBMUHYHG-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 241.72, ALogP 1.78, HBA 3, HBD 3, PSA 52.49, QED 0.56
Compound (SMILES): CCSC(=N)Nc1cccc(C(F)(F)F)c1.Cl
InChIKey: FFOZXLBKOCIFRG-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 248.27, ALogP 3.81, HBA 2, HBD 2, PSA 35.88, QED 0.62
Compound (SMILES): CN(CCCl)C1CCc2cc(O)c(O)cc2C1.Cl
InChIKey: YOKYMGGYKXTEFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP
Measurement: IC50 = 3720 nM (pChEMBL 5.429999828338623)
Descriptors: MW 255.74, ALogP 2.13, HBA 3, HBD 2, PSA 43.7, QED 0.64
Compound (SMILES): Cl.N#Cc1ccc2c(c1)CN(CCCCNC(=O)/C=C/c1c[nH]c3ccccc13)CC2
InChIKey: DEJKGAVQDALKDV-RRABGKBLSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity for human Dopamine receptor D2 expressed in CHO cells
Measurement: Ki = 794.33 nM (pChEMBL 6.099999904632568)
Descriptors: MW 398.51, ALogP 4.01, HBA 3, HBD 2, PSA 71.92, QED 0.47
Compound (SMILES): CN(C)C1CC(c2ccc(F)c(F)c2)c2ccccc21.Cl
InChIKey: BBBCRHIGPZEDMV-UHFFFAOYSA-N
Target: Norepinephrine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q9WTR4
Assay: Inhibition of noradrenaline uptake in rat synaptosomal fraction
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 273.33, ALogP 4.1, HBA 1, HBD 0, PSA 3.24, QED 0.8
Compound (SMILES): CCSC(=N)Nc1cccnc1.Cl
InChIKey: YBHYDWNMNVBKJB-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 7000 nM (pChEMBL 5.159999847412109)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccccn1.I
InChIKey: IACJWFIFSMCSTM-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 181.26, ALogP 2.18, HBA 3, HBD 2, PSA 48.77, QED 0.54
Compound (SMILES): CCSC(=N)Nc1ccc(C(C)C)cc1.Cl
InChIKey: NKPKTWWIRCLACA-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 7700 nM (pChEMBL 5.110000133514404)
Descriptors: MW 222.36, ALogP 3.91, HBA 2, HBD 2, PSA 35.88, QED 0.6
Compound (SMILES): CCCCCCSc1nccnc1O[C@H]1CN2CCC1C2.Cl
InChIKey: QAXRREHLPKHWBI-IJDFPQMLSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against M1 receptor was determined by displacing [3H]OXO-M in rat cortical homogenate
Measurement: Ki = 0.4 nM (pChEMBL 9.399999618530273)
Descriptors: MW 307.46, ALogP 3.23, HBA 5, HBD 0, PSA 38.25, QED 0.54
Compound (SMILES): CCSC(=N)Nc1cccc(Cl)c1.Cl
InChIKey: LWSYEQMGRMJYKO-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human vascular endothelial nitric oxide synthase.
Measurement: Ki = 1800 nM (pChEMBL 5.75)
Descriptors: MW 214.72, ALogP 3.44, HBA 2, HBD 2, PSA 35.88, QED 0.58
Compound (SMILES): Br.Oc1cc2c(cc1O)CC(NCCBr)CC2
InChIKey: WKEQTJDMOFVLPM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: P20288
Assay: Ability to displace [3H]spiperone binding from anterior pituitary Dopamine receptor D2 in the presence of 100 uM GTP
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 286.17, ALogP 1.94, HBA 3, HBD 3, PSA 52.49, QED 0.59