lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(OC)cc1
InChIKey: QJMATYWDNXVPFU-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibition of RNase H activity of recombinant HIV1 reverse transcriptase using poly(dC)-[3H]poly(rG) as substrate
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 355.39, ALogP 2.65, HBA 6, HBD 0, PSA 74.6, QED 0.3
Compound (SMILES): CCN(CCCCc1ccncc1)CCc1c(-c2cc(C)cc(C)c2)[nH]c2ccc(C(C)(C)C(=O)N3C4CCC3CC4)cc12
InChIKey: SJLYYRRWCXHKFC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 590.86, ALogP 8.17, HBA 3, HBD 1, PSA 52.23, QED 0.17
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C5CCC4CC5)cc3c2CCN(C)CCCCc2ccncc2)c1
InChIKey: MBFGBJUIRFPOCP-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 576.83, ALogP 7.77, HBA 3, HBD 1, PSA 52.23, QED 0.19
Compound (SMILES): CCN(C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1)C1CCCCC1
InChIKey: WOVMOKDSVXXEON-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 54 nM (pChEMBL 7.269999980926514)
Descriptors: MW 592.87, ALogP 8.46, HBA 3, HBD 2, PSA 61.02, QED 0.15
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: QTIPPFPEAGDDJZ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 8.3 nM (pChEMBL 8.079999923706055)
Descriptors: MW 594.89, ALogP 8.42, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: MLPMAZIIWKKUHO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 594.89, ALogP 8.42, HBA 3, HBD 2, PSA 61.02, QED 0.14
Compound (SMILES): O=C(Nc1nc(Cl)nc2c1ncn2C1CCCO1)c1cccc(I)c1
InChIKey: WWCCJWBRUDTAGJ-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P28647
Assay: Binding affinity against adenosine A3 receptor from rat brain.
Measurement: Ki = 3470 nM (pChEMBL 5.460000038146973)
Descriptors: MW 469.67, ALogP 3.65, HBA 6, HBD 1, PSA 81.93, QED 0.47
Compound (SMILES): CCc1nc(N)nc(N)c1-c1ccc(Cl)c(/N=N/N(C)C)c1
InChIKey: WFFVOYIYKQPAFS-QZQOTICOSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory concentration against Toxoplasma gondii dihydrofolate reductase
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 319.8, ALogP 3.08, HBA 6, HBD 2, PSA 105.78, QED 0.67
Compound (SMILES): CC(C)(C)c1cc(/C=C2\SC(=S)NC2=O)cc(C(C)(C)C)c1O
InChIKey: WBDPSYDYYOULLK-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell lines.
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 349.52, ALogP 4.48, HBA 4, HBD 2, PSA 49.33, QED 0.58
Compound (SMILES): CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: OFIDCTZVLUSIQH-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 94 nM (pChEMBL 7.03000020980835)
Descriptors: MW 538.78, ALogP 7.15, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccccc1
InChIKey: MGNPFVTUIUNTGW-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 325.36, ALogP 2.64, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): CC(=O)N[C@@H]1CC(=O)NCCCC[C@H](C(N)=O)NC(=O)[C@@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](Cc2c[nH]cn2)NC1=O
InChIKey: VVNAQHKXBHSZIX-WIPVZAJSSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)
Measurement: IC50 = 102 nM (pChEMBL 6.989999771118164)
Descriptors: MW 982.12, ALogP -2.42, HBA 11, HBD 13, PSA 384.76, QED 0.04
Compound (SMILES): COc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: WTMMMHOYGFOJHB-VOTSOKGWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 327.34, ALogP 2.17, HBA 5, HBD 1, PSA 85.6, QED 0.46
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CC1)CC3
InChIKey: GBFZDUXAYHZNHA-XKGZKEIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 311.43, ALogP 3.5, HBA 3, HBD 1, PSA 40.54, QED 0.91
Compound (SMILES): Nc1nc(N)c2nc(-c3ccccc3)c(-c3ccccc3)nc2n1
InChIKey: DDZJPETYMUJLIW-UHFFFAOYSA-N
Target: Bifunctional dihydrofolate reductase-thymidylate synthase (SINGLE PROTEIN), Toxoplasma gondii
UniProt: Q07422
Assay: Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii
Measurement: IC50 = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 314.35, ALogP 2.92, HBA 6, HBD 2, PSA 103.6, QED 0.59
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)s2)cc1
InChIKey: MAMDBBMJAYDZQJ-QGZVFWFLSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 377.49, ALogP 2.84, HBA 4, HBD 2, PSA 83.47, QED 0.79
Compound (SMILES): CC(C)(C)c1cc(/C=C2\OC(=O)NC2=O)cc(C(C)(C)C)c1O
InChIKey: JBRIUIQTRLLQOW-LCYFTJDESA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Mus musculus
UniProt: Q05769
Assay: IC50 value was determined against Prostaglandin G/H synthase 2 of J7744A.1 cell lines.
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 317.39, ALogP 3.59, HBA 4, HBD 2, PSA 75.63, QED 0.78
Compound (SMILES): N=C(N)c1ccc(CN2CCN(S(=O)(=O)c3cc4ccc(Cl)cc4s3)CC2=O)cc1
InChIKey: VXONTEUOQXFJJS-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Biochemical assay using fluorogenic peptide substrate.Step 1: Compound transfer to plate (50 nl).Step 2: Dilute FXa in Assay Buffer.Step 3: Dilute substrate in Assay Buffer.Step 4: Add equal volumes to Assay plate (total assay volume 10 uL).Step 5: Centrifuge plate, 1 min, 1000 rpm.Step 6: Detect fluorescence signal: ex: 320 nm; Em. 405 nm (EnVision), every 10 min. 0 min pre-incubation of enzyme with compound and 45 min reaction time after substrate addition.
Measurement: IC50 = 1.69 nM (pChEMBL 8.770000457763672)
Descriptors: MW 462.98, ALogP 2.87, HBA 5, HBD 2, PSA 107.56, QED 0.45
Compound (SMILES): O=C1c2ccc(OCC3CCC3)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CC1CCC1)CC3
InChIKey: CNPKHMRIMIVLGC-LLZJGCNPSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 393.57, ALogP 5.36, HBA 3, HBD 0, PSA 29.54, QED 0.67
Compound (SMILES): COc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@H](NCC3)C2=O
InChIKey: HPLRGHPULWMCLT-JLJPHGGASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 271.36, ALogP 2.68, HBA 3, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): O=C(Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3)c1ccccc1
InChIKey: HMZOMKWKBKHNRX-YRLRHBCXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 428.58, ALogP 5.44, HBA 3, HBD 1, PSA 49.41, QED 0.71
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: RWOONUDEZVLRNB-HFSMHLIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 324.47, ALogP 3.77, HBA 3, HBD 1, PSA 46.33, QED 0.84
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(C[C@@H]1CCCO1)CC3
InChIKey: BSCRKXLANCGZGY-WRGRXTPVSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 0.18 nM (pChEMBL 9.739999771118164)
Descriptors: MW 341.45, ALogP 3.27, HBA 4, HBD 1, PSA 49.77, QED 0.9
Compound (SMILES): c1cc2c(cc1-c1nn[nH]n1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: JCEYFGFSKVUFMR-CZTZKLFOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 363.51, ALogP 3.73, HBA 4, HBD 1, PSA 57.7, QED 0.9
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc2ccccc2c1
InChIKey: CZOWYKOQKWYITK-HXUWFJFHSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory activity against Matrix metalloprotease-9 (concentration required for 50% inhibition of enzyme activity)
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 394.45, ALogP 3.3, HBA 3, HBD 3, PSA 99.26, QED 0.47
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(-c2nn[nH]n2)cc13
InChIKey: PWTXBXKXSKQFAM-YXJHDRRASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 380 nM (pChEMBL 6.420000076293945)
Descriptors: MW 309.42, ALogP 2.55, HBA 4, HBD 1, PSA 57.7, QED 0.88
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: VOXWQNPTPTZQPX-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 496.7, ALogP 6.48, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Nc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: HXKMQQLYEGWJQB-CEWLAPEOSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 310.49, ALogP 4.13, HBA 2, HBD 1, PSA 29.26, QED 0.83
Compound (SMILES): CCN(CC)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3cccnc3)c2c1
InChIKey: NOAOFLQCVXNJPA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of GnRH-stimulated luteinizing hormone (LH) release in rat pituitary cells
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 496.7, ALogP 6.48, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): Cc1ccc(C#Cc2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: YWCLDDLVLSQGSZ-JOCHJYFZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against Matrix metalloprotease-1
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 464.57, ALogP 3.91, HBA 4, HBD 3, PSA 99.26, QED 0.38
Compound (SMILES): CCN(CCO)C(=O)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: STAWMTJSUZISPR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 512.7, ALogP 5.46, HBA 4, HBD 3, PSA 81.25, QED 0.21
Compound (SMILES): NCc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2)N(CC1CCC1)CC3
InChIKey: FUSBCWRQOIJHOW-KSEOMHKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 8.6 nM (pChEMBL 8.069999694824219)
Descriptors: MW 324.51, ALogP 4, HBA 2, HBD 1, PSA 29.26, QED 0.91
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(N4CCN(C)CC4)cc2)C3=O)CC1
InChIKey: GDKFMMHDPYDGQS-JCMHNJIXSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 1920 nM (pChEMBL 5.71999979019165)
Descriptors: MW 449.55, ALogP 3.28, HBA 7, HBD 2, PSA 76.48, QED 0.7
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc([N+](=O)[O-])cc2)C3=O)CC1
InChIKey: ZCUPJNMFZQFHTK-YVLHZVERSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 2210 nM (pChEMBL 5.659999847412109)
Descriptors: MW 396.4, ALogP 3.43, HBA 7, HBD 2, PSA 113.14, QED 0.46
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-YBSJPFSESA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 1095.28
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(CN)cc13
InChIKey: XYIFHCHUVGLMRO-CGTJXYLNSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 270.42, ALogP 2.83, HBA 2, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: RQVXMBCNJPEXBI-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 522.74, ALogP 7.01, HBA 3, HBD 2, PSA 61.02, QED 0.22
Compound (SMILES): CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(C(N)=O)cc13
InChIKey: KTMWGCFRTKWYQF-YXJHDRRASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 3.9 nM (pChEMBL 8.40999984741211)
Descriptors: MW 284.4, ALogP 2.47, HBA 2, HBD 1, PSA 46.33, QED 0.86
Compound (SMILES): C#CCN1CC[C@]23CCCC[C@H]2[C@H]1C(=O)c1ccc(O)cc13
InChIKey: NJPFJWKMEKVNOA-VDZJLULYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 295.38, ALogP 2.72, HBA 3, HBD 1, PSA 40.54, QED 0.81
Compound (SMILES): N#Cc1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: UNHCJFJJYXMVDS-RCZSKKKRSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 334.46, ALogP 4.06, HBA 3, HBD 0, PSA 44.1, QED 0.82
Compound (SMILES): COc1cc2c(cc1O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12
InChIKey: CQOQDQWUFQDJMK-SSTWWWIQSA-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 302.41, ALogP 3.62, HBA 3, HBD 2, PSA 49.69, QED 0.83
Compound (SMILES): CCN(CC)C(=O)C(C)(C)c1ccc2[nH]c(-c3cc(C)cc(C)c3)c(CCNCCCCc3ccncc3)c2c1
InChIKey: GNPAXXVNNKLBEO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 538.78, ALogP 7.15, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): O=C(O)c1ccc2c(c1)[C@@]13CCCC[C@H]1[C@@H](C2=O)N(CC1CCC1)CC3
InChIKey: DKIHSWCVZDLLIX-LQBOVUBWSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 59 nM (pChEMBL 7.230000019073486)
Descriptors: MW 353.46, ALogP 3.88, HBA 3, HBD 1, PSA 57.61, QED 0.9
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(Cc1ccc2ccccc2c1)CC3
InChIKey: KYQHQUFUGAUIJV-SCTDOJESSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 397.52, ALogP 5.44, HBA 3, HBD 1, PSA 40.54, QED 0.63
Compound (SMILES): O=C1c2ccc(O)cc2[C@@]23CCCC[C@H]2[C@@H]1N(CCc1ccccc1)CC3
InChIKey: UWKQEYUXARXPSA-ODGPQVTHSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Binding affinity against opioid receptor kappa 1 using [3H]-U-69,593 as radioligand in guinea pig brain membranes.
Measurement: Ki = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 361.49, ALogP 4.33, HBA 3, HBD 1, PSA 40.54, QED 0.88
Compound (SMILES): NC[C@H]1CC[C@H](C(=O)O)CC1
InChIKey: GYDJEQRTZSCIOI-LJGSYFOKSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Binding affinity to human plasma full length Glu-plasminogen K1 domain by surface plasmon resonance analysis
Measurement: Kd = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 157.21, ALogP 0.84, HBA 2, HBD 2, PSA 63.32, QED 0.62
Compound (SMILES): Cc1ccccc1N1C(=O)c2cc(S(N)(=O)=O)c(Cl)cc2NC1C
InChIKey: AQCHWTWZEMGIFD-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 365.84, ALogP 2.71, HBA 4, HBD 2, PSA 92.5, QED 0.86
Compound (SMILES): CN(C)CCNc1cc(-c2ccccc2)nc2ccccc12
InChIKey: QWAVSGXBYFASKZ-UHFFFAOYSA-N
Target: Cdk-related protein kinase 6 (SINGLE PROTEIN), Plasmodium falciparum
UniProt: O77239
Assay: MMV: PK6 Protein kinase inhibition assay using recombinant PfPK6, Myelin Basic Protein (MBP) substrate, ATP and KinaseGlo to measure % inhibition at 1 uM MMV box compound. Final concentrations were 1.5 uM ATP, 5 mM MnCl2, and 15 ug/ml PK6 in a buffer of 100 mM Tris-HCl (pH 7.5). 50 ug/mL MBP was provided as the substrate; 10 uM staurosporine was used as a control inhibitor. Incubation time was 3 hours and 40 minutes.The catalytic activity of each kinase was considered proportional to ATP consumed, as determined from measurements of residual [ATP] with the luciferase-based reagent Kinase-Glo (Promega) following incubation. Luminescence (proportional to residual [ATP]) was measured on the plate readers FLx800 (BioTek Instruments, Winooski, VT, USA) and MicroBeta2.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 291.4, ALogP 3.88, HBA 3, HBD 1, PSA 28.16, QED 0.77
Compound (SMILES): c1ccc(-c2cc(N3CCOCC3)c3ccccc3n2)nc1
InChIKey: FHGLROTYMYQNCC-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 291.35, ALogP 3.13, HBA 4, HBD 0, PSA 38.25, QED 0.73
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C/F)[C@@H](O)[C@H]1O
InChIKey: NAWIFPQLACUTSO-LQAWNUHNSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Compound was tested for its inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CNC(=O)[C@@H]1Cc2ccc(cc2)OCCC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N1
InChIKey: USEJKZYMWYHGSP-KSZLIROESA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of MMP-9 (Matrix metalloprotease-9)
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 405.5, ALogP 1.42, HBA 5, HBD 4, PSA 116.76, QED 0.45
Compound (SMILES): CC[C@H](O[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: AGVMNDNGYZQEGL-QEUNAIBPSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 604.83, ALogP 4.23, HBA 7, HBD 3, PSA 117.56, QED 0.23
Compound (SMILES): COCOC1CCN(C(=O)[C@H](Cc2ccccc2)O[C@@H](C)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)CC1
InChIKey: FLKKPAAZPZQROZ-JVNIQAMJSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: In vitro potency against plasma renin at a pH of 7.4
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 590.8, ALogP 3.84, HBA 7, HBD 3, PSA 117.56, QED 0.25
Compound (SMILES): CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: LUCUFURZWPZEOH-KMDXXIMOSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Displacement of [125I]NDP-MSH from Melanocortin 3 receptor at 10 uM
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 548.65, ALogP -0.03, HBA 5, HBD 7, PSA 210.58, QED 0.08
Compound (SMILES): CC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIKey: DFCJPPDAOZROBS-DZUOILHNSA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Binding affinity towards human Melanocortin 3 receptor (hMC3R)
Measurement: Ki = 770 nM (pChEMBL 6.110000133514404)
Descriptors: MW 685.79, ALogP -0.58, HBA 7, HBD 9, PSA 268.36, QED 0.04
Compound (SMILES): Cc1c(F)c(N(C)c2cccc(C(=N)N)c2)nc(N(C)c2cccc(C(=N)N)c2)c1F
InChIKey: UZBVVTXNCWEYTB-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 423.47, ALogP 3.77, HBA 5, HBD 4, PSA 119.11, QED 0.36
Compound (SMILES): N=C(N)c1cccc(Oc2nccc(Oc3cccc(C(=N)N)n3)n2)c1
InChIKey: NGZIAJQDDOOBPP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 760 nM (pChEMBL 6.119999885559082)
Descriptors: MW 349.35, ALogP 2.02, HBA 7, HBD 4, PSA 156.87, QED 0.39
Compound (SMILES): N=C(N)c1cccc(Oc2cncc(Oc3cccc(C(=N)N)n3)n2)c1
InChIKey: QXTCYPIVURITLG-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 349.35, ALogP 2.02, HBA 7, HBD 4, PSA 156.87, QED 0.39
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(N)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: QQSLTWQLYHGECT-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 362.39, ALogP 2.82, HBA 6, HBD 5, PSA 157.11, QED 0.33
Compound (SMILES): Nc1ncnc2c1ncn2[C@@H]1O/C(=C\F)[C@@H](O)[C@H]1O
InChIKey: NAWIFPQLACUTSO-QCUWZOMOSA-N
Target: Adenosylhomocysteinase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P10760
Assay: Compound was tested for its inhibitory activity against recombinant rat liver S-adenosyl-homocysteine hydrolase
Measurement: Ki = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 267.22, ALogP -0.53, HBA 8, HBD 3, PSA 119.31, QED 0.63
Compound (SMILES): CCOC(=O)C(=O)CC(=O)/C=C/c1cccn1Cc1ccc(C)cc1
InChIKey: GQRVJPBJBAPFNB-ZHACJKMWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibitory activity against HIV-1 integrase.
Measurement: IC50 = 88000 nM (pChEMBL 4.059999942779541)
Descriptors: MW 339.39, ALogP 2.95, HBA 5, HBD 0, PSA 65.37, QED 0.32
Compound (SMILES): O=C(O)C(=O)CC(=O)c1cccn1Cc1ccc(F)cc1
InChIKey: PJIBKQJSMPMZCH-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of recombinant HIV-1 Integrase in strand transfer enzyme assay.
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 289.26, ALogP 1.9, HBA 4, HBD 1, PSA 76.37, QED 0.5
Compound (SMILES): Cc1ccc(Cn2cccc2/C=C/C(=O)CC(=O)C(=O)O)cc1
InChIKey: JYLPIBSWJJHZMO-CMDGGOBGSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 311.34, ALogP 2.47, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): Nc1cc(-c2ccccc2)nc2ccccc12
InChIKey: URUHKHGBRNTPGA-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested in vitro for inhibitory activity against Acetylcholinesterase in rat cortex
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 220.28, ALogP 3.48, HBA 2, HBD 1, PSA 38.91, QED 0.68
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(F)cc1)CC(=O)C(=O)O
InChIKey: CQKYZZBUZNFHBT-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 315.3, ALogP 2.3, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C(/C=C/c1cccn1Cc1ccc(Cl)cc1)CC(=O)C(=O)O
InChIKey: FOSFBOADBRDSKM-BQYQJAHWSA-N
Target: Human immunodeficiency virus type 1 integrase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q7ZJM1
Assay: Inhibition of strand transfer activity of recombinant HIV1 integrase using 5'-end-labeled 21-mer double-stranded DNA as substrate after 60 mins by electrochemiluminescent plate-based assay
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 331.75, ALogP 2.82, HBA 4, HBD 1, PSA 76.37, QED 0.48
Compound (SMILES): O=C1Nc2ccccc2N2CCCC12
InChIKey: GWPNDQCLPKQEPD-UHFFFAOYSA-N
Target: Thioredoxin glutathione reductase (SINGLE PROTEIN), Schistosoma mansoni
UniProt: Q962Y6
Assay: PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)]
Measurement: Potency = 44668.4 nM (pChEMBL 4.349999904632568)
Descriptors: MW 188.23, ALogP 1.61, HBA 2, HBD 1, PSA 32.34, QED 0.67
Compound (SMILES): COc1ccc(C[C@H](NC(=O)CC(C)(C)N)C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N[C@@H](CC2CCCCC2)[C@@H](O)[C@@H](O)CC(C)C)cc1
InChIKey: KQXVERRYBYGQJZ-WRPDIKACSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of Bovine Cathepsin D.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 656.87, ALogP 2.52, HBA 8, HBD 7, PSA 191.69, QED 0.13
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4CCCCC4)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: FPPLFRBWLIXLFC-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 550.79, ALogP 7.29, HBA 3, HBD 2, PSA 61.02, QED 0.19
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(C)(C)C(=O)N4C(C)CCC4C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: SECFZHGJDQJKBR-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 564.82, ALogP 7.68, HBA 3, HBD 2, PSA 61.02, QED 0.18
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCN1CCOCC1)C(C)C
InChIKey: GCPIUJCDMVUVPY-LSLOANPCSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Tested in vitro for its ability to inhibit the rat plasma renin
Measurement: IC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 786.11, ALogP 4.67, HBA 9, HBD 4, PSA 141.7, QED 0.09
Compound (SMILES): CCCC[C@H](N[C@@H](Cc1ccccc1)C(=O)N1CCC(OCOC)CC1)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[C@H](C(=O)NCCCn1ccnc1)C(C)C
InChIKey: YVBYQUBEKLSQSW-HECCNADXSA-N
Target: Renin (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08424
Assay: Tested in vitro for its ability to inhibit the rat plasma renin
Measurement: IC50 = 7300 nM (pChEMBL 5.139999866485596)
Descriptors: MW 767.07, ALogP 5.24, HBA 9, HBD 4, PSA 147.05, QED 0.08
Compound (SMILES): N[C@H](CCl)C(=O)O
InChIKey: ASBJGPTTYPEMLP-UWTATZPHSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of Acetylcholine Muscarinic M1 Receptor: Measurement of IP-One Response. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 123.54, ALogP -0.36, HBA 2, HBD 2, PSA 63.32, QED 0.49
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2)C3=O)CC1
InChIKey: HGFLDVQTDYSNRS-BOPFTXTBSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 4410 nM (pChEMBL 5.360000133514404)
Descriptors: MW 351.4, ALogP 3.52, HBA 5, HBD 2, PSA 70, QED 0.81
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
InChIKey: WZIILWAZGXRRFZ-OBNAOPLASA-N
Target: Melanocortin receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P41968
Assay: Inhibitory concentration against human Melanocortin 3 receptor (hMC3R)
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 1095.28
Compound (SMILES): CN1CCN(c2cc(-c3ccccn3)nc3ccccc23)CC1
InChIKey: XYSNLULENDDWAK-UHFFFAOYSA-N
Target: Methionine aminopeptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P50579
Assay: Inhibition of human methionine aminopeptidase 2 in presence of Mn2+
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 304.4, ALogP 3.05, HBA 4, HBD 0, PSA 32.26, QED 0.73
Compound (SMILES): CCOC(=O)c1[nH]c(C=O)c(C(=O)OCC)c1C
InChIKey: WPKKEQCPXUTCDZ-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 23755.8 nM (pChEMBL 4.619999885559082)
Descriptors: MW 253.25, ALogP 1.49, HBA 5, HBD 1, PSA 85.46, QED 0.63
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccccc2Cl)C3=O)CC1
InChIKey: BXCQAEHFWJFGAT-YVLHZVERSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 25250 nM (pChEMBL 4.599999904632568)
Descriptors: MW 385.85, ALogP 4.18, HBA 5, HBD 2, PSA 70, QED 0.76
Compound (SMILES): CN1CCC(c2c(O)cc(O)c3c2O/C(=C\c2ccc(S(N)(=O)=O)cc2)C3=O)CC1
InChIKey: GOWOIXBMOFKIQJ-YVLHZVERSA-N
Target: Cyclin-dependent kinase 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P11802
Assay: Inhibition of cyclin D1 activated Cyclin-dependent kinase 4 (CDK4)
Measurement: IC50 = 1870 nM (pChEMBL 5.730000019073486)
Descriptors: MW 430.48, ALogP 2.17, HBA 7, HBD 3, PSA 130.16, QED 0.64
Compound (SMILES): CC(C)Nc1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: LPEJWKTWRFIRAS-UHFFFAOYSA-N
Target: Bile salt-activated lipase (SINGLE PROTEIN), Bos taurus
UniProt: P30122
Assay: Inhibitory activity against bovine pancreatic CEase in presence of pNPB chromogenic substrate by spectrophotometry
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 264.35, ALogP 2.95, HBA 5, HBD 1, PSA 55.13, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Cl)c(Cl)c1)c1ccc(Cl)c(Cl)c1
InChIKey: QAANZVLFRHSOOU-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 3548.1 nM (pChEMBL 5.449999809265137)
Descriptors: MW 335.02, ALogP 5.55, HBA 1, HBD 1, PSA 29.1, QED 0.77
Compound (SMILES): C[C@@H](c1ccccc1)[C@H](O)/C=C/C1C2CCC(O2)C1C/C=C\CCCC(=O)O
InChIKey: VGRCPALIWBYEPM-DNAHJEAESA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34978
Assay: Antagonistic activity against Thromboxane A2 receptor in rat aorta in the presence of 11,9-epoxymethano-PGH2
Measurement: Kd = 10 nM (pChEMBL 8)
Descriptors: MW 384.52, ALogP 4.7, HBA 3, HBD 2, PSA 66.76, QED 0.45
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2c1NCCO2
InChIKey: OSJZLDGTMVBIRV-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was tested in vitro for binding affinity against Alpha-2C adrenergic receptor from cloned human C-2 receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 232.29, ALogP 1.17, HBA 5, HBD 3, PSA 57.68, QED 0.68
Compound (SMILES): Cc1c(NC2=NCCN2)ccc2c1NCCN2
InChIKey: PGOVKWAJCVAZNG-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Compound was tested in vitro for binding affinity against Alpha-2C adrenergic receptor from cloned human C-2 receptor transfected into Chinese hamster ovary (CHO) cells
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 231.3, ALogP 1.2, HBA 5, HBD 4, PSA 60.48, QED 0.59
Compound (SMILES): CCN(CC)c1nc2sc3c(c2c(=O)o1)CCCC3
InChIKey: GAVMVZGYWKPDIT-UHFFFAOYSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory activity against human leukocyte elastase
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 278.38, ALogP 2.97, HBA 5, HBD 0, PSA 46.34, QED 0.87
Compound (SMILES): CN(C)C(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: YZZGIFYOGPXJKP-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 418.46, ALogP 2.94, HBA 6, HBD 4, PSA 151.4, QED 0.34
Compound (SMILES): CC(C)c1cccc(=O)c(O)c1
InChIKey: FUWUEFKEXZQKKA-UHFFFAOYSA-N
Target: Carbonic anhydrase 5A, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P35218
Assay: Inhibition of human CA-VA incubated for 15 mins by stopped-flow CO2 hydration assay
Measurement: Ki = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 164.2, ALogP 1.88, HBA 2, HBD 1, PSA 37.3, QED 0.69
Compound (SMILES): CNC(=O)c1ccc(Oc2cccc(C(=N)N)c2)nc1Oc1cccc(C(=N)N)c1
InChIKey: KYFGCOJIFAOPLH-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 404.43, ALogP 2.59, HBA 6, HBD 5, PSA 160.19, QED 0.3
Compound (SMILES): COc1ccc2c(c1)C[C@@H](N1CCN(c3cccc4c3OCCO4)CC1)[C@@H]2O
InChIKey: GMBUBVLUQFAQMU-TZIWHRDSSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity at human 5-hydroxytryptamine 1A receptor by inhibition of [3H]8-OH-DPAT binding in Chinese hamster ovary cell line
Measurement: Ki = 1.023 nM (pChEMBL 8.989999771118164)
Descriptors: MW 382.46, ALogP 2.25, HBA 6, HBD 1, PSA 54.4, QED 0.88
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(N)=O)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: AHGDYLUQZBUCBX-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 390.4, ALogP 2.33, HBA 6, HBD 5, PSA 174.18, QED 0.31
Compound (SMILES): CC(=O)OCC(CCn1cnc2cnc(N)nc21)COC(C)=O
InChIKey: GGXKWVWZWMLJEH-UHFFFAOYSA-N
Target: Lysine-specific demethylase 4E (SINGLE PROTEIN), Homo sapiens
UniProt: B2RXH2
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 321.34, ALogP 0.54, HBA 9, HBD 1, PSA 122.22, QED 0.73
Compound (SMILES): O=C(CCc1ccccc1)Nc1cc(Cl)ccc1O
InChIKey: AJSKEIYPIXTFDQ-UHFFFAOYSA-N
Target: Inositol monophosphatase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P97697
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 275.74, ALogP 3.62, HBA 2, HBD 2, PSA 49.33, QED 0.84
Compound (SMILES): N=C(N)c1cccc(Oc2ccc(C(F)(F)F)c(Oc3cccc(C(=N)N)c3)n2)c1
InChIKey: KZMJCQZBMNVBKC-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Compound was tested for inhibition activity against bovine trypsin.
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 415.38, ALogP 4.25, HBA 5, HBD 4, PSA 131.09, QED 0.35
Compound (SMILES): c1ccc2c(c1)CC(N1CCN(c3cccc4c3OCCO4)CC1)C2
InChIKey: QJPPEMXOOWNICQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat striatum was determined using [3H]-spiperone as radioligand
Measurement: Ki = 346.74 nM (pChEMBL 6.460000038146973)
Descriptors: MW 336.44, ALogP 2.75, HBA 4, HBD 0, PSA 24.94, QED 0.84
Compound (SMILES): O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: XSKHBVUTYWENGE-VPJFHMJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against [3H]- bremazocine labeled kappa2 opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 30.5 nM (pChEMBL 7.519999980926514)
Descriptors: MW 517.58, ALogP 3.06, HBA 7, HBD 3, PSA 125.17, QED 0.31
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2ccncc2)c1
InChIKey: RSXMNAPNQCNNIM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 552.81, ALogP 7.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): Cc1cc(C)cc(-c2[nH]c3ccc(C(=O)N(CC(C)C)CC(C)C)cc3c2CCNCCCCc2cccnc2)c1
InChIKey: YNTAWPKJBIRESB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30968
Assay: Inhibition of GnRH-stimulated phosphatidylinositol (PI) hydrolysis in cloned chinese hamster ovary (CHO) cells expressing human GnRH receptor.
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 552.81, ALogP 7.76, HBA 3, HBD 2, PSA 61.02, QED 0.16
Compound (SMILES): O=C(N/N=C/c1ccccc1O)C(=O)N/N=C/c1ccccc1O
InChIKey: PUMOTLVCXKMSQH-BEQMOXJMSA-N
Target: Beta-lactamase (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P00811
Assay: Inhibitory activity against beta-lactamase in the presence of 5 mM KPi concentration of buffer
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 326.31, ALogP 0.7, HBA 6, HBD 4, PSA 123.38, QED 0.37
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c(NC(=O)NC4CC4)cc3c2OCCC2CCCCN2)c1
InChIKey: GTZRWABUMPGTQA-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Compound was evaluated for its antagonism in rat primary pituitary cell assay (rLH)
Measurement: IC50 = 682 nM (pChEMBL 6.170000076293945)
Descriptors: MW 509.05, ALogP 6.07, HBA 5, HBD 4, PSA 95.51, QED 0.31
Compound (SMILES): Cc1ccc(/C=C/C(=O)N[C@@H]2CC[C@@]3(O)[C@H]4Cc5ccc(O)c6c5C3(CCN4CC3CC3)[C@H]2O6)cc1
InChIKey: JZKZQHCZPOYVJT-GPBMLUTFSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against [3H]- bremazocine labeled kappa2 opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 171.4 nM (pChEMBL 6.769999980926514)
Descriptors: MW 486.61, ALogP 3.46, HBA 5, HBD 3, PSA 82.03, QED 0.56
Compound (SMILES): CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(=O)NO)CC(C)C
InChIKey: QYZPDCGWIJYZMN-ZBFHGGJFSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibition of human matrix metalloprotease-9
Measurement: Ki < 1 nM (pChEMBL 9)
Descriptors: MW 379.46, ALogP 1.03, HBA 5, HBD 4, PSA 116.76, QED 0.36
Compound (SMILES): COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc2cc(F)ccc2[C@@H]1C(C)C
InChIKey: HBNPJJILLOYFJU-VMPREFPWSA-N
Target: ATP-dependent translocase ABCB1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08183
Assay: Inhibition of P-glycoprotein using calcein-AM assay transfected in porcine PBCEC
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 495.64, ALogP 5.27, HBA 5, HBD 1, PSA 67.45, QED 0.37
Compound (SMILES): NN1C[C@@](N)(C(=O)O)C[C@@H]1C(=O)O
InChIKey: MJUZIVFENBZUFH-AWFVSMACSA-N
Target: Metabotropic glutamate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14832
Assay: Agonist potency against cloned Metabotropic glutamate receptor 3 (mGluR-3).
Measurement: Ki = 52000 nM (pChEMBL 4.28000020980835)
Descriptors: MW 189.17, ALogP -2.2, HBA 5, HBD 4, PSA 129.88, QED 0.36
Compound (SMILES): CC1C2Cc3ccc(C(N)=O)cc3C1(C)CCN2CC1CC1
InChIKey: FAVQVALXVLMHLE-UHFFFAOYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Displacement of [3H]Naltrindole form human delta opioid receptor expressed in CHO cells
Measurement: Ki = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 298.43, ALogP 2.72, HBA 2, HBD 1, PSA 46.33, QED 0.93
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)N[C@@H]1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4C2(CCN3CC2CC2)[C@H]1O5
InChIKey: RPKXTHDVAPAPMQ-VPJFHMJASA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Compound was evaluated for binding affinity against [3H]- bremazocine labeled kappa2 opioid receptor in guinea-pig brain homogenate.
Measurement: Ki = 48.3 nM (pChEMBL 7.320000171661377)
Descriptors: MW 507.03, ALogP 3.81, HBA 5, HBD 3, PSA 82.03, QED 0.54
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)cc(NC)n1
InChIKey: PTFNKZLSFWJYFJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]LSD from human cloned 5HT6 receptor expressed in HEK293 cells
Measurement: Ki = 512 nM (pChEMBL 6.289999961853027)
Descriptors: MW 307.38, ALogP 1.55, HBA 6, HBD 4, PSA 109.14, QED 0.62
Compound (SMILES): CNc1cc(NS(=O)(=O)c2ccc(N)cc2)nc(NC)n1
InChIKey: JELFWSXQTXRMAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity against human cloned 5-hydroxytryptamine 6 receptor in HeLa cells using [3H]LSD
Measurement: Ki = 50.12 nM (pChEMBL 7.300000190734863)
Descriptors: MW 308.37, ALogP 0.94, HBA 7, HBD 4, PSA 122.03, QED 0.61
Compound (SMILES): C=CCN(CC=C)[C@@H](Cc1ccc(O)cc1)C(=O)NC(C)(C)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIKey: XUWLAGNFLUARAN-CHQNGUEUSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig brain membrane of opioid receptor mu
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 691.87, ALogP 3.11, HBA 7, HBD 6, PSA 177.17, QED 0.11
Compound (SMILES): CCCCCC[C@@H]([C@@H](C)O)n1cnc2c(N)ncnc21
InChIKey: IOSAAWHGJUZBOG-MNOVXSKESA-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 = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 277.37, ALogP 2.3, HBA 6, HBD 2, PSA 89.85, QED 0.76