lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCCN(CCC)C1CC1c1ccccc1F.Cl
InChIKey: FFKWTMFWPOTHFH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]-8-OH-DPAT as radioligand; range=48-77
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 235.35, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCN(CCC)C1CC1c1ccccc1C(F)(F)F.Cl
InChIKey: BCFQEYDGZQLISS-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 285.35, ALogP 4.68, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): Br.COc1cc2c(cc1OC)CN(C)CC2
InChIKey: ZSXIRIJVHHYGLY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compound was tested for inhibition against human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 207.27, ALogP 1.69, HBA 3, HBD 0, PSA 21.7, QED 0.74
Compound (SMILES): CC(N)Cc1ccc(Cl)cc1.Cl
InChIKey: DZAANUYJOGCNLL-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of SERT-mediated 5-HT uptake in Wistar rat brain synaptosomes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 169.66, ALogP 2.23, HBA 1, HBD 1, PSA 26.02, QED 0.72
Compound (SMILES): CCCN1CCCC(c2ccccc2)C1.Cl
InChIKey: HUSUPDDKKNANEJ-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 203.33, ALogP 3.28, HBA 1, HBD 0, PSA 3.24, QED 0.73
Compound (SMILES): CCCN(CCC)C1CC1c1cccc(Cl)c1Cl.Cl
InChIKey: FCRMQYYOGMTYLP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand
Measurement: Ki > 300 nM (pChEMBL 6.5229997634887695)
Descriptors: MW 286.25, ALogP 4.97, HBA 1, HBD 0, PSA 3.24, QED 0.71
Compound (SMILES): CCCN(CCC)C1CC1c1cc(F)ccc1OC.Cl
InChIKey: YKPQGGAZZZYERD-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=89-280
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 265.37, ALogP 3.81, HBA 2, HBD 0, PSA 12.47, QED 0.74
Compound (SMILES): COc1cc2c(cc1O)CCN=C2C.Cl
InChIKey: BCKUUYRRRNJPBW-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 80000 nM (pChEMBL 4.099999904632568)
Descriptors: MW 191.23, ALogP 1.77, HBA 3, HBD 1, PSA 41.82, QED 0.73
Compound (SMILES): COc1c2c(c(OC)c(OC)c1OC)C(C)=NCC2.Cl
InChIKey: PJKKWVUOTCFCAM-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 265.31, ALogP 2.09, HBA 5, HBD 0, PSA 49.28, QED 0.84
Compound (SMILES): CCCN(CCC)C1CC1c1ccc(F)cc1.Cl
InChIKey: CATPQAJHUMIRQX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=63-95
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 235.35, ALogP 3.8, HBA 1, HBD 0, PSA 3.24, QED 0.72
Compound (SMILES): CCCN(CCC)C1CC1c1ccccc1Br.Cl
InChIKey: CHJQWHFQPZBYIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: In vitro binding affinity of compound towards 5-hydroxytryptamine 1A receptor was determined using [3H]8-OH-DPAT as radioligand; range=20-23
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 296.25, ALogP 4.43, HBA 1, HBD 0, PSA 3.24, QED 0.75
Compound (SMILES): COc1c(OC)c(OC)c2c(C)nccc2c1OC.Cl
InChIKey: WMEWZQXBBUPTOF-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 263.29, ALogP 2.58, HBA 5, HBD 0, PSA 49.81, QED 0.85
Compound (SMILES): Br.Oc1cc2c(cc1O)[C@@H]1c3sccc3CN[C@@H]1CC2
InChIKey: IJVRIRGMZPKDAM-GGMFNZDASA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 273.36, ALogP 2.71, HBA 4, HBD 3, PSA 52.49, QED 0.65
Compound (SMILES): CCCOc1cc2c(CN)ncc(C(=O)OCC)c2cc1OC.Cl
InChIKey: VCNAYXDUNJWXBZ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 8400 nM (pChEMBL 5.079999923706055)
Descriptors: MW 318.37, ALogP 2.67, HBA 6, HBD 1, PSA 83.67, QED 0.79
Compound (SMILES): COc1cc2c(cc1O)CCN[C@@H]2C.Cl
InChIKey: PZZVNEZKNWRZEG-OGFXRTJISA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 77000 nM (pChEMBL 4.110000133514404)
Descriptors: MW 193.25, ALogP 1.61, HBA 3, HBD 2, PSA 41.49, QED 0.71
Compound (SMILES): CCOC(=O)Cc1cnc(CN)c2cc(OC)c(OC)cc12.Cl
InChIKey: AVIQBQXMQUZRKO-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 304.35, ALogP 1.82, HBA 6, HBD 1, PSA 83.67, QED 0.82
Compound (SMILES): CCN(CC)Cc1ccc(COc2ccc(C(C)=O)cc2)cc1.Cl
InChIKey: RPWZJALGVTVQEV-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 311.43, ALogP 4.31, HBA 3, HBD 0, PSA 29.54, QED 0.68
Compound (SMILES): CC(=O)c1ccc(OCc2ccc(CN3CCCCCC3)cc2)cc1.Cl
InChIKey: JTIIPPNQSNPJSH-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Displacement of [125I]iodoproxyfan from human histamine H3 receptor expressing CHO cells
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
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: Delta-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33533
Assay: Binding affinity towards Opioid receptor delta 1 using [3H]DADLE as radioligand.
Measurement: Ki = 148 nM (pChEMBL 6.829999923706055)
Descriptors: MW 366.51, ALogP 3.87, HBA 3, HBD 1, PSA 43.78, QED 0.84
Compound (SMILES): CCOC(=O)c1cnc(CN)c2cc(OC)c(OC)cc12.Cl
InChIKey: VKYDVOCBNKDYLQ-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 290.32, ALogP 1.89, HBA 6, HBD 1, PSA 83.67, QED 0.85
Compound (SMILES): COc1cccc(OC)c1OCCNCC1CSc2ccccc2O1.Cl
InChIKey: OWRADFDDJVNMGL-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 = 11220.2 nM (pChEMBL 4.949999809265137)
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/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4/beta2 nAChR expressed in HEK293 cells
Measurement: Ki = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 179.22, ALogP 1.09, HBA 3, HBD 2, PSA 43.7, QED 0.59
Compound (SMILES): Br.C[C@H]1NCCc2cc(O)c(O)cc21
InChIKey: OGMGXKJQIOUTTB-FYZOBXCZSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 179.22, ALogP 1.3, HBA 3, HBD 3, PSA 52.49, QED 0.53
Compound (SMILES): CCOC(=O)c1cnc(CN)c2c(OC)ccc(OC)c12.Cl
InChIKey: QUCTZRUYEHXLEF-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 290.32, ALogP 1.89, HBA 6, HBD 1, PSA 83.67, QED 0.85
Compound (SMILES): CN1CCc2ccccc2C1.Cl
InChIKey: ZNQJFIFFHMOZQQ-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Inhibition of human placental Monoamine oxidase A (competitive inhibition was observed)
Measurement: Ki = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 147.22, ALogP 1.67, HBA 1, HBD 0, PSA 3.24, QED 0.54
Compound (SMILES): COc1cc2c(cc1O)CCN(C)[C@H]2C.Cl
InChIKey: ZDYOAHSDKUGSRK-QRPNPIFTSA-N
Target: Amine oxidase [flavin-containing] A (SINGLE PROTEIN), Homo sapiens
UniProt: P21397
Assay: Compounds were tested for inhibition against human placental Monoamine oxidase A (mixed inhibition was observed)
Measurement: Ki = 70000 nM (pChEMBL 4.159999847412109)
Descriptors: MW 207.27, ALogP 1.95, HBA 3, HBD 1, PSA 32.7, QED 0.76
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), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.51 nM (pChEMBL 9.289999961853027)
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(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: In vitro binding affinity against Dopamine receptor D1 like from rat caudate membrane using [125I]-SCH as radioligand
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
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), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 6.6 nM (pChEMBL 8.180000305175781)
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: Compound was tested for the inhibitory activity against purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 261.31, ALogP 1.48, HBA 6, HBD 4, PSA 113.84, QED 0.56
Compound (SMILES): COc1cc2c(CO)cnc(CN)c2cc1OC.Cl
InChIKey: OWTHXNRYVAJDLD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 31800 nM (pChEMBL 4.5)
Descriptors: MW 248.28, ALogP 1.2, HBA 5, HBD 2, PSA 77.6, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc(CN)c2cc(OCC)c(OC)cc12.Cl
InChIKey: WDVBNCQJLQBPAD-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 304.35, ALogP 2.28, HBA 6, HBD 1, PSA 83.67, QED 0.82
Compound (SMILES): CCOC(=O)c1cnc(CN)c2c(OC)cc(OC)cc12.Cl
InChIKey: XQWFXOVPNPCMJT-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 290.32, ALogP 1.89, HBA 6, HBD 1, PSA 83.67, QED 0.85
Compound (SMILES): CCOC(=O)c1cnc(CN)c2cc(O)c(OC)cc12.Cl
InChIKey: MITRNVFJZUQPRY-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 276.29, ALogP 1.58, HBA 6, HBD 2, PSA 94.67, QED 0.82
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), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 720.62, ALogP 7.05, HBA 8, HBD 2, PSA 131.34, QED 0.14
Compound (SMILES): CCOC(=O)c1cnc(CN)c2cc(OC)c(OCC)cc12.Cl
InChIKey: IKGFXAFHVBPNEK-UHFFFAOYSA-N
Target: Dipeptidyl peptidase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P27487
Assay: In vitro inhibition of Dipeptidylpeptidase IV from Caco-2 (human colon carcinoma) cells.
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 304.35, ALogP 2.28, HBA 6, HBD 1, PSA 83.67, QED 0.82
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), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 3.1 nM (pChEMBL 8.510000228881836)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 was determined
Measurement: Ki = 69 nM (pChEMBL 7.159999847412109)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 was determined
Measurement: Ki = 333 nM (pChEMBL 6.480000019073486)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 was determined
Measurement: Ki = 37000 nM (pChEMBL 4.429999828338623)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 was determined
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 8100 nM (pChEMBL 5.090000152587891)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 343.49, ALogP 4.39, HBA 4, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): Cl.Nc1nc(O)c2[nH]c(N)c(Cc3ccccc3)c2n1
InChIKey: NQGYVIMVYZSMQB-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was tested for the inhibitory activity against purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 255.28, ALogP 1.42, HBA 5, HBD 4, PSA 113.84, QED 0.55
Compound (SMILES): CCCCCN(CCN1CCCC1)C(=O)Cc1cccc2sccc12.Cl
InChIKey: JXVCUSPWQAUEQR-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 358.55, ALogP 4.56, HBA 3, HBD 0, PSA 23.55, QED 0.61
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2ccc(N(C)C)cc2)CCCC1.Cl
InChIKey: SDOOGTHIDFZUNM-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 421.63, ALogP 6.63, HBA 2, HBD 2, PSA 44.37, QED 0.53
Compound (SMILES): Cl.O=C(Cc1cccc2sccc12)N1CC2CCCN2[C@@H]2CCCC[C@H]21
InChIKey: WMVFCYDLPZQEGQ-TXCKIBRGSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 was determined
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
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), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 8.7 nM (pChEMBL 8.0600004196167)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 25000 nM (pChEMBL 4.599999904632568)
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), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
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), Cavia porcellus
UniProt: O70526
Assay: In vitro inhibitory activity towards bradykinin receptor B2 using [3H]BK (0.06 nM) as a radioligand in guinea pig ileum membrane preparation
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
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), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 1 nM (pChEMBL 9)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 was determined
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 370.49, ALogP 3.06, HBA 4, HBD 1, PSA 56.92, QED 0.88
Compound (SMILES): Cl.Nc1nc(O)c2[nH]c(N)c(Cc3cccs3)c2n1
InChIKey: LLAHTXGKVGMWSH-UHFFFAOYSA-N
Target: Purine nucleoside phosphorylase (SINGLE PROTEIN), Homo sapiens
UniProt: P00491
Assay: Compound was tested for the inhibitory activity against purine nucleoside phosphorylase (PNP)
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 261.31, ALogP 1.48, HBA 6, HBD 4, PSA 113.84, QED 0.56
Compound (SMILES): CN(C(=O)Cc1cccc2ccsc12)[C@@H]1CCCC[C@H]1N1CCCC1.Cl
InChIKey: HTPHAKQKMUZJJO-STYNFMPRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards opioid receptor kappa was determined
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Binding affinity towards Opioid receptor kappa 1 was determined
Measurement: Ki = 53 nM (pChEMBL 7.28000020980835)
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), Cavia porcellus
UniProt: O70526
Assay: Concentration required to inhibit specific binding of [ 3H]BK (0.06 nM) to Bradykinin receptor B2 in guinea pig ileum membrane preparations by 50%.
Measurement: IC50 = 0.97 nM (pChEMBL 9.010000228881836)
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: 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 = 2511.9 nM (pChEMBL 5.599999904632568)
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 dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 466.45, ALogP 7.37, HBA 2, HBD 0, PSA 12.47, QED 0.38
Compound (SMILES): Cl.c1cc(CCCCCc2nnn[nH]2)n2cncc2c1
InChIKey: XOQDUWJFMYSRHE-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 19 nM (pChEMBL 7.71999979019165)
Descriptors: MW 256.31, ALogP 1.8, HBA 5, HBD 1, PSA 71.76, QED 0.68
Compound (SMILES): Cc1ccc(C2CC3CCC([C@H]2COC(c2ccccc2)c2ccccc2)N3C)cc1.Cl
InChIKey: IYZADDRKJJQSHU-NXAZAZMDSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
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: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity for the Opioid receptor kappa 1
Measurement: Ki = 9.6 nM (pChEMBL 8.020000457763672)
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(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations
Measurement: Ki > 10000 nM (pChEMBL 5)
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(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 223.4, ALogP 3.93, HBA 1, HBD 0, PSA 3.24, QED 0.7
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccc(Cl)cc1)C(c1ccc(F)cc1)C2.Cl
InChIKey: NTWORVYVMUAUQM-YPPOKKNRSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 112 nM (pChEMBL 6.949999809265137)
Descriptors: MW 450, ALogP 6.85, HBA 2, HBD 0, PSA 12.47, QED 0.41
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccccc1)c1ccccc1)C(c1ccc(F)cc1)C2.Cl
InChIKey: ZJNJJSIRQJVNHN-PXMMJQJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 415.55, ALogP 6.2, HBA 2, HBD 0, PSA 12.47, QED 0.48
Compound (SMILES): CN1C2CCC1C(CCCOC(c1ccccc1)c1ccc(Cl)cc1)C(c1ccccc1)C2.Cl
InChIKey: JNGCRMUNHHXVQG-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 261 nM (pChEMBL 6.579999923706055)
Descriptors: MW 460.06, ALogP 7.49, HBA 2, HBD 0, PSA 12.47, QED 0.32
Compound (SMILES): CN(C)c1cc(CC(=O)O)cc(Cc2nc3c(F)c(F)cc(F)c3s2)c1.Cl
InChIKey: RPPRKBDIAQCXOG-UHFFFAOYSA-N
Target: Aldo-keto reductase family 1 member B1 (SINGLE PROTEIN), Sus scrofa
UniProt: P80276
Assay: Inhibitory concentration against porcine lens aldose reductase (AR) with DL-glyceraldehyde as the substrate
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 380.39, ALogP 4, HBA 4, HBD 1, PSA 53.43, QED 0.68
Compound (SMILES): CCCN1CCCC(c2ccccc2C)C1.Cl
InChIKey: IGRUNYOHRLPRPG-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations
Measurement: Ki > 10000 nM (pChEMBL 5)
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(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 209.38, ALogP 3.69, HBA 1, HBD 0, PSA 3.24, QED 0.69
Compound (SMILES): Br.CN(O)S(=O)(=O)CCCN
InChIKey: WLDQJNBWOBNPFS-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 168.22, ALogP -1.01, HBA 4, HBD 2, PSA 83.63, QED 0.53
Compound (SMILES): CN1C2CCC1[C@@H](COC(c1ccc(F)cc1)c1ccc(F)cc1)C(c1ccc(F)cc1)C2.Cl
InChIKey: KDGUBEYHOKYJDY-PXMMJQJFSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Binding affinity against dopamine transporter by using [3H]WIN-35428 as a radioligand
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 451.53, ALogP 6.48, HBA 2, HBD 0, PSA 12.47, QED 0.43
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NCC1(c2cccc(CN(C)C)c2)CCCC1.Cl
InChIKey: IBZFMFZQQVXPDF-UHFFFAOYSA-N
Target: Acyl-CoA:cholesterol acyltransferase (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: Q95214
Assay: Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 435.66, ALogP 6.63, HBA 2, HBD 2, PSA 44.37, QED 0.49
Compound (SMILES): CN(C)C(=O)CCCCCc1cccc2cncn12.Cl
InChIKey: CJNBRJVTRKHRFD-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 550 nM (pChEMBL 6.260000228881836)
Descriptors: MW 259.35, ALogP 2.53, HBA 3, HBD 0, PSA 37.61, QED 0.75
Compound (SMILES): Cl.N#CCCCCCc1cccc2cncn12
InChIKey: WLTFPIFXZWQGEY-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 213.28, ALogP 2.96, HBA 3, HBD 0, PSA 41.09, QED 0.72
Compound (SMILES): Cl.O=C(O)C1CCCN(CCOC(c2ccccc2)c2ccccc2)C1
InChIKey: YFCBTVWNNHMJCT-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 1407 nM (pChEMBL 5.849999904632568)
Descriptors: MW 339.43, ALogP 3.59, HBA 3, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): Cl.c1cc(CCCCc2nnn[nH]2)n2cncc2c1
InChIKey: QSRKKXYRMHXHTF-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: In vitro inhibition of thromboxane A2 synthetase from human platelets.
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 242.29, ALogP 1.41, HBA 5, HBD 1, PSA 71.76, QED 0.69
Compound (SMILES): CCCN1CCCC(c2ccc(C)cc2)C1.Cl
InChIKey: KRWLIMACVFTUBK-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Bos taurus
UniProt: Q95136
Assay: Affinity for Dopamine receptor D1 using [3H]SCH-23390 was carried out on bovine retinal membrane preparations
Measurement: Ki > 10000 nM (pChEMBL 5)
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), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 67 nM (pChEMBL 7.170000076293945)
Descriptors: MW 375.56, ALogP 5.04, HBA 4, HBD 1, PSA 40.54, QED 0.77
Compound (SMILES): Br.NCCCS(=O)(=O)N(O)Cc1ccccc1
InChIKey: HLAMCKDYKMHCML-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 244.32, ALogP 0.56, HBA 4, HBD 2, PSA 83.63, QED 0.72
Compound (SMILES): Br.NCCCS(=O)(=O)NO
InChIKey: QIMCMYIKVZQUMR-UHFFFAOYSA-N
Target: GABA B receptor (PROTEIN COMPLEX), Rattus norvegicus
UniProt: O88871
Assay: Binding affinity against Gamma-aminobutyric acid type B receptor in rat brain synaptosomes after 30 minutes
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 154.19, ALogP -1.36, HBA 4, HBD 3, PSA 92.42, QED 0.44
Compound (SMILES): Cl.O=C(O)C1CCCN(CCC=C(c2ccccc2)c2ccccc2)C1
InChIKey: SNGGBKYQZVAQKA-UHFFFAOYSA-N
Target: Sodium- and chloride-dependent GABA transporter 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23978
Assay: In vitro inhibition of [3H]GABA uptake in rat synaptosomes
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 304.46, ALogP 2.36, HBA 5, HBD 2, PSA 72.19, QED 0.89
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CNCCO)sc2s1
InChIKey: GNBBFLGSNZSNKK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 6.3 nM (pChEMBL 8.199999809265137)
Descriptors: MW 292.41, ALogP 0.69, HBA 6, HBD 3, PSA 92.42, QED 0.71
Compound (SMILES): CCOP(=O)(O)CCCCn1c(-c2cccnc2)c(C)c2ccccc21.Cl
InChIKey: GWSLYFRGDGWJSU-UHFFFAOYSA-N
Target: Thromboxane-A synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P24557
Assay: Tested for 50% inhibition of thromboxane synthase (TxS) in human platelets (in vitro)
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 372.41, ALogP 5.01, HBA 4, HBD 1, PSA 64.35, QED 0.45
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
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: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
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 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
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: The compound was tested for in vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 364.51, ALogP 1.92, HBA 7, HBD 2, PSA 90.65, QED 0.66
Compound (SMILES): COc1ccc2c(c1)[C@]1(CCN(C)C)CCCC[C@@H]1C=C2.I
InChIKey: XAZCGHDZHWIGKT-VWJDFLIZSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 245 nM (pChEMBL 6.610000133514404)
Descriptors: MW 285.43, ALogP 4.1, HBA 2, HBD 0, PSA 12.47, QED 0.83
Compound (SMILES): CCCN(CCCCn1c(=O)oc2cccnc21)C1COc2cccc(OC)c2C1.Cl
InChIKey: WLNXBKAOUFEAAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity against 5-hydroxytryptamine 1A (5-HT1A) receptor in rat hippocampus membranes
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 411.5, ALogP 3.49, HBA 7, HBD 0, PSA 69.73, QED 0.5
Compound (SMILES): Br.COc1ccc2c(c1)[C@]1(CCN(C)CCOCc3ccccc3)CCCC[C@@H]1C=C2
InChIKey: WNUCWVZOWURGKO-ROHBFGLGSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 241 nM (pChEMBL 6.619999885559082)
Descriptors: MW 405.58, ALogP 5.69, HBA 3, HBD 0, PSA 21.7, QED 0.5
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CNCC(F)(F)F)sc2s1
InChIKey: KMGMSRNFGBKPED-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.2 nM (pChEMBL 8.65999984741211)
Descriptors: MW 330.38, ALogP 2.26, HBA 5, HBD 2, PSA 72.19, QED 0.9
Compound (SMILES): CNC1CC(c2ccc(Cl)cc2Cl)c2ccccc21.Cl
InChIKey: BNJPDABFHZPRHK-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 100 nM (pChEMBL 7)
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: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human liver monoamine oxidase B
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 133.19, ALogP 1.5, HBA 1, HBD 1, PSA 26.02, QED 0.62
Compound (SMILES): CC(C)C[C@H](N)C(=O)CN1C(=O)c2ccccc2C1=O.Cl
InChIKey: DVXDLCVNBOMBDF-YDALLXLXSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Compound was tested for the inhibition of human leukocyte elastase (HLE)
Measurement: Ki = 17500 nM (pChEMBL 4.760000228881836)
Descriptors: MW 274.32, ALogP 1.23, HBA 4, HBD 1, PSA 80.47, QED 0.82
Compound (SMILES): Br.COCCN(C)CC[C@@]12CCCC[C@@H]1C=Cc1ccc(OC)cc12
InChIKey: HCZQOOYZDWQLQE-WKOQGQMTSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Inhibition of [3H](+)-pentazocine binding to Sigma receptor type 1
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 329.48, ALogP 4.12, HBA 3, HBD 0, PSA 21.7, QED 0.75
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 4.2 nM (pChEMBL 8.380000114440918)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 320 nM (pChEMBL 6.5)
Descriptors: MW 255.34, ALogP 3.96, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CNCCCCO)sc2s1
InChIKey: YVPUTQNTLVURQR-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 320.46, ALogP 1.47, HBA 6, HBD 3, PSA 92.42, QED 0.67
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 0.5 nM (pChEMBL 9.300000190734863)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
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 inhibitory activity against human Carbonic anhydrase II
Measurement: IC50 = 3.95 nM (pChEMBL 8.399999618530273)
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 408.57, ALogP 1.72, HBA 8, HBD 1, PSA 91.09, QED 0.54
Compound (SMILES): Cl.NS(=O)(=O)c1cc2cc(CNC(CO)CO)sc2s1
InChIKey: SAWNPMHANUJZTK-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 8.4 nM (pChEMBL 8.079999923706055)
Descriptors: MW 322.43, ALogP 0.05, HBA 7, HBD 4, PSA 112.65, QED 0.6
Compound (SMILES): CCN(CC)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: ZPWAKSBTYPRABT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 334.29, ALogP 5.91, HBA 1, HBD 0, PSA 3.24, QED 0.67
Compound (SMILES): COCCOCCCNCc1cc2cc(S(N)(=O)=O)sc2s1.Cl
InChIKey: NKQXEDDHPINCPD-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: In vitro inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 6.5 nM (pChEMBL 8.1899995803833)
Descriptors: MW 364.51, ALogP 1.75, HBA 7, HBD 2, PSA 90.65, QED 0.63
Compound (SMILES): CN(C)C1CC(c2ccc(Cl)c(Cl)c2)c2ccccc21.Cl
InChIKey: PWTQREHTJFEOPR-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 27 nM (pChEMBL 7.570000171661377)
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 3.2 nM (pChEMBL 8.489999771118164)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine 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: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 0.99 nM (pChEMBL 9)
Descriptors: MW 292.21, ALogP 4.79, HBA 1, HBD 1, PSA 12.03, QED 0.84
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)OCC(Nc1ccc(CN(C)C)cc1)c1ccccc1.Cl
InChIKey: DMKDAYJMZIVADQ-UHFFFAOYSA-N
Target: Sterol O-acyltransferase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O70536
Assay: In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]oleolyl-CoA
Measurement: IC50 = 960 nM (pChEMBL 6.019999980926514)
Descriptors: MW 473.66, ALogP 7.4, HBA 4, HBD 2, PSA 53.6, QED 0.32
Compound (SMILES): CNC1CC(c2cccc(Cl)c2)c2ccccc21.Cl
InChIKey: OEMHKMRPAWLAHX-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of dopamine uptake in rat synaptosomal fraction
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
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 inhibitory activity against human carbonic anhydrase II
Measurement: IC50 = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 364.51, ALogP 1.71, HBA 7, HBD 1, PSA 81.86, QED 0.73