lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)CC1CCCN1CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: FUUFTTHBAIVYFY-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 473.57, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): NC(N)=NCCC[C@@H](N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)O
InChIKey: RBIXVHPHNGXTCI-QJTYZATASA-N
Target: B2 bradykinin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30411
Assay: Binding affinity to human bradykinin B2 receptor by radioligand displacement assay
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 1282.48
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](CO)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CN)[C@@H](C)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(N)=O
InChIKey: SLZIZIJTGAYEKK-CIJSCKBQSA-N
Target: Galanin receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P47211
Assay: Displacement of radiolabeled galanin from human galanin 1 receptor
Measurement: IC50 = 0.84 nM (pChEMBL 9.079999923706055)
Descriptors: MW 3210.57
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)CC1C(C)C
InChIKey: FPQLRGSUYCOCNM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 438.96, ALogP 4.77, HBA 3, HBD 2, PSA 83.76, QED 0.41
Compound (SMILES): Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(C(C)C)C1
InChIKey: XWHYSVNUMRPMMH-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 438.96, ALogP 4.77, HBA 3, HBD 2, PSA 83.76, QED 0.41
Compound (SMILES): CC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2ncccc12
InChIKey: ZWTTYGJNAJEPDE-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 475.98, ALogP 5.01, HBA 4, HBD 2, PSA 96.65, QED 0.32
Compound (SMILES): CC(C)C1CN(/C(=N/C#N)Nc2cccc3ncccc23)CCN1C(=O)Nc1ccc(Cl)cc1
InChIKey: YWEXTAVBYSAJMD-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 475.98, ALogP 5.01, HBA 4, HBD 2, PSA 96.65, QED 0.32
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(-c2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: OHQUEUHAIWTTOF-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 508.64, ALogP 5.72, HBA 5, HBD 1, PSA 92.78, QED 0.35
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1ccc(Oc2ccccc2)cc1-c1ccc(C(=O)N(CC)CC)cc1
InChIKey: ZQEAVBRMRDLGRO-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Sus scrofa
UniProt: P30555
Assay: Displacement of [125]Ang2 from AT2 receptor in pig uterus membrane
Measurement: Ki = 91.7 nM (pChEMBL 7.039999961853027)
Descriptors: MW 524.64, ALogP 5.84, HBA 6, HBD 1, PSA 102.01, QED 0.32
Compound (SMILES): Cc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: ICOOFOPJNLACRM-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): COc1ccc2[nH]cc(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c2c1
InChIKey: BOLGHGNEFZUVST-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 374.4, ALogP 4.32, HBA 5, HBD 2, PSA 89.13, QED 0.54
Compound (SMILES): Cc1ccc2c(C(=O)Nc3ccc(Oc4cccnc4C)nc3)c[nH]c2c1
InChIKey: IVCPUOLRERPDSF-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 358.4, ALogP 4.62, HBA 4, HBD 2, PSA 79.9, QED 0.56
Compound (SMILES): CCCNC(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: XYBZQRLHBMBCTQ-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in cell based assay
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 260.34, ALogP 1.9, HBA 3, HBD 3, PSA 83.8, QED 0.77
Compound (SMILES): CC(C)NC(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: YAYSHFPAEPFXLI-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 260.34, ALogP 1.89, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): CC(C)(NCC1CC1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: SEZPYWOGJTVXTA-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in cell based assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 272.35, ALogP 1.9, HBA 3, HBD 3, PSA 83.8, QED 0.78
Compound (SMILES): CC(C)(NC1CCCC1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: POHXYUMXWOBJKO-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in cell based assay
Measurement: EC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 286.38, ALogP 2.43, HBA 3, HBD 3, PSA 83.8, QED 0.81
Compound (SMILES): CN(CC(=O)Nc1ccc(Oc2ccccc2)cc1)C1CCN(Cc2ccc(C(=O)O)cc2)C1
InChIKey: HOCMQHWZEDLVLB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 459.55, ALogP 4.32, HBA 5, HBD 2, PSA 82.11, QED 0.5
Compound (SMILES): C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]1O
InChIKey: QMUUEKFPLKGIMK-NVIHGZOMSA-N
Target: Adenylate cyclase type 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P26769
Assay: Inhibition of adenylyl cyclase activity in rat cortical membranes
Measurement: IC50 = 4010 nM (pChEMBL 5.400000095367432)
Descriptors: MW 383.84, ALogP 0.84, HBA 9, HBD 4, PSA 125.55, QED 0.57
Compound (SMILES): COc1ccccc1CNCCCCCCNCCCCCCCCNCCCCCCNCc1ccccc1OC.Cl.Cl.Cl.Cl
InChIKey: CDKGGOUDHGSFAF-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibition of human recombinant BChE
Measurement: IC50 = 977.24 nM (pChEMBL 6.010000228881836)
Descriptors: MW 582.92, ALogP 7.22, HBA 6, HBD 4, PSA 66.58, QED 0.08
Compound (SMILES): O=C(O)c1ccc(CN2CCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: FIPAIBNDQHRTCO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 469.54, ALogP 5.91, HBA 6, HBD 2, PSA 87.83, QED 0.33
Compound (SMILES): CN(CCCNc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)Cc1ccc(C(=O)O)cc1
InChIKey: VWJWYYZOARKALB-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 457.53, ALogP 5.77, HBA 6, HBD 2, PSA 87.83, QED 0.28
Compound (SMILES): CN(CCNc1ccc(Oc2ccc(-c3ncco3)cc2)cc1)Cc1ccc(C(=O)O)cc1
InChIKey: LHEHUKYYTOVVDI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 560 nM (pChEMBL 6.25)
Descriptors: MW 443.5, ALogP 5.38, HBA 6, HBD 2, PSA 87.83, QED 0.34
Compound (SMILES): O=C(CCCOc1ccc(Cl)cc1Cl)N/N=C/c1ccccc1O
InChIKey: INTXPLVFGPOGKD-RGVLZGJSSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 367.23, ALogP 4.01, HBA 4, HBD 2, PSA 70.92, QED 0.44
Compound (SMILES): CC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2[nH]ccc12
InChIKey: AIVGDFICOSXLFZ-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 463.97, ALogP 4.94, HBA 3, HBD 3, PSA 99.55, QED 0.29
Compound (SMILES): N#C/N=C(\Nc1cccc2[nH]ccc12)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: NFQWPNWYKUIYEV-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 56 nM (pChEMBL 7.25)
Descriptors: MW 497.99, ALogP 5.66, HBA 3, HBD 3, PSA 99.55, QED 0.19
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: YHODYDUROZNEBI-VNDHCKRVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 18100 nM (pChEMBL 4.739999771118164)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(F)c1
InChIKey: NWHZLDQPCBMVMD-LADRPBIPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 637 nM (pChEMBL 6.199999809265137)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: HOVWFESTSSWCQZ-VHWJNRFISA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 3030 nM (pChEMBL 5.519999980926514)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2Cl)nc1)c1c[nH]c2ccccc12
InChIKey: SMRGPXRMTZVWME-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Homo sapiens
UniProt: P28335
Assay: Antagonist activity at human cloned 5HT2C receptor expressed in CHO cell assessed as blockade of 5-HT-stimulated [35S]GTPgammaS binding
Measurement: IC50 = 590 nM (pChEMBL 6.230000019073486)
Descriptors: MW 364.79, ALogP 4.66, HBA 4, HBD 2, PSA 79.9, QED 0.52
Compound (SMILES): O=C(Nc1ccc(Oc2cccnc2)nc1)c1c[nH]c2ccccc12
InChIKey: BVEOZKOLIKNPKQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Displacement of [3H]spiperone from human cloned dopamine D4 receptor
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 330.35, ALogP 4, HBA 4, HBD 2, PSA 79.9, QED 0.59
Compound (SMILES): CC(C)(NCCc1ccccc1)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: GZKVRDGDEALMRH-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in cell based assay
Measurement: EC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 322.41, ALogP 2.73, HBA 3, HBD 3, PSA 83.8, QED 0.65
Compound (SMILES): CNC(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: BLFXWOOHLAQKGB-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in cell based assay
Measurement: EC50 = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 232.29, ALogP 1.12, HBA 3, HBD 3, PSA 83.8, QED 0.74
Compound (SMILES): CN(C)C(C)(C)c1nc2c(C(N)=O)cccc2[nH]1
InChIKey: VEJUKQSFQCPCBW-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in cell based assay
Measurement: EC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 246.31, ALogP 1.46, HBA 3, HBD 2, PSA 75.01, QED 0.86
Compound (SMILES): CC(C)(c1nc2c(C(N)=O)cccc2[nH]1)N1CCCC1
InChIKey: MVQMCGAJDMVGJP-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in cell based assay
Measurement: EC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 272.35, ALogP 1.99, HBA 3, HBD 2, PSA 75.01, QED 0.9
Compound (SMILES): CCn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21
InChIKey: WOJCZZPRSSKRJC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 266.3, ALogP 2.17, HBA 4, HBD 0, PSA 44, QED 0.71
Compound (SMILES): CCCn1c(=O)n(-c2ccccc2)c(=O)c2ccccc21
InChIKey: HDWMSIFMWUKWBC-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 280.33, ALogP 2.56, HBA 4, HBD 0, PSA 44, QED 0.74
Compound (SMILES): O=C(O)c1ccc(CCN2CCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: OYJBSECNVBWQIE-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 483.57, ALogP 5.95, HBA 6, HBD 2, PSA 87.83, QED 0.3
Compound (SMILES): O=C(O)c1ccc(CN2CCC(CNc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: BEJATXPLZDOOAA-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 483.57, ALogP 6.16, HBA 6, HBD 2, PSA 87.83, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CNC2CCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: ZBVWVLFEKWYQPW-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 483.57, ALogP 6.35, HBA 6, HBD 3, PSA 96.62, QED 0.26
Compound (SMILES): CN(Cc1ccc(C(=O)O)cc1)C1CCC(Nc2ccc(Oc3ccc(-c4ncco4)cc3)cc2)CC1
InChIKey: ZTTHFDJSFRRZLL-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 497.6, ALogP 6.69, HBA 6, HBD 2, PSA 87.83, QED 0.27
Compound (SMILES): O=C(CSc1ccc2ccccc2n1)N/N=C/c1ccccc1O
InChIKey: IMOZBXHHKQONOA-YBFXNURJSA-N
Target: Streptokinase A (SINGLE PROTEIN), Streptococcus pyogenes serotype M1
UniProt: P10520
Assay: PUBCHEM_BIOASSAY: Luminescence Microorganism-Based Dose Confirmation HTS to Identify Inhibitors of Streptokinase Promotor Activity. (Class of assay: confirmatory) [Related pubchem assays: 1677 (Project Summary), 1662 (Primary HTS)]
Measurement: EC50 = 2123 nM (pChEMBL 5.670000076293945)
Descriptors: MW 337.4, ALogP 3.18, HBA 5, HBD 2, PSA 74.58, QED 0.43
Compound (SMILES): CN(C)Cc1ccccc1N/C(=N\C#N)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: UVEQLXUXABFFME-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 1070 nM (pChEMBL 5.96999979019165)
Descriptors: MW 516.05, ALogP 5.24, HBA 4, HBD 2, PSA 87, QED 0.28
Compound (SMILES): Cn1cnc2c(N/C(=N\C#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)C(c4ccccc4)C3)cccc21
InChIKey: MCCCVNBJMOCZKM-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 5190 nM (pChEMBL 5.289999961853027)
Descriptors: MW 513.01, ALogP 5.07, HBA 5, HBD 2, PSA 101.58, QED 0.23
Compound (SMILES): N#C/N=C(\Nc1cccnc1)N1CCN(C(=O)Nc2ccc(Cl)cc2)C(c2ccccc2)C1
InChIKey: LRZLOTKXZHSDAY-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 2040 nM (pChEMBL 5.690000057220459)
Descriptors: MW 459.94, ALogP 4.57, HBA 4, HBD 2, PSA 96.65, QED 0.34
Compound (SMILES): N#Cc1c(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1F
InChIKey: DMEMEVKGKFAOHJ-KHCSQCDSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 10900 nM (pChEMBL 4.960000038146973)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(Cl)c1
InChIKey: YJMLPSBGVRXCPM-LADRPBIPSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1Cl
InChIKey: XQCDOEXVSJZTAR-VHWJNRFISA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 907 nM (pChEMBL 6.039999961853027)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): N#Cc1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c(C(F)(F)F)c1
InChIKey: WBCJLZYNWBZUOD-LADRPBIPSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 652 nM (pChEMBL 6.190000057220459)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): Nc1nc(Cl)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1
InChIKey: PTOAARAWEBMLNO-KVQBGUIXSA-N
Target: Peroxisome proliferator-activated receptor gamma (SINGLE PROTEIN), Homo sapiens
UniProt: P37231
Assay: Agonist activity at human PPARG in an in vitro cell free assay measured by time-resolved fluorescence resonance energy transfer method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 285.69, ALogP -0.3, HBA 8, HBD 3, PSA 119.31, QED 0.65
Compound (SMILES): CC(C)(c1nc2c(C(N)=O)cccc2[nH]1)N1CCCCC1
InChIKey: DGRRONUEGQIKCT-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09874
Assay: Inhibition of PARP1 in cell based assay
Measurement: EC50 = 3.1 nM (pChEMBL 8.510000228881836)
Descriptors: MW 286.38, ALogP 2.38, HBA 3, HBD 2, PSA 75.01, QED 0.91
Compound (SMILES): O=c1c2ccccc2n(Cc2ccccc2)c(=O)n1-c1ccccc1
InChIKey: CUMHESHKEAHQDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 328.37, ALogP 3.2, HBA 4, HBD 0, PSA 44, QED 0.58
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2)C(=O)c2ccccc21
InChIKey: QAPZHHJLCVNDMB-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 265.31, ALogP 3.15, HBA 2, HBD 0, PSA 37.38, QED 0.74
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2F)C(=O)c2ccccc21
InChIKey: UPHYFQLVSIFNMD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 13000 nM (pChEMBL 4.889999866485596)
Descriptors: MW 283.3, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2cccc(F)c2)C(=O)c2ccccc21
InChIKey: CJQJPGUNGNGXFJ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 283.3, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2ccc(F)cc2)C(=O)c2ccccc21
InChIKey: ZESXPHCAYFMFFU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 6800 nM (pChEMBL 5.170000076293945)
Descriptors: MW 283.3, ALogP 3.29, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): O=C(O)c1ccc(CN2CCCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1
InChIKey: UQCXFCLQZQXAFO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 469.54, ALogP 5.91, HBA 6, HBD 2, PSA 87.83, QED 0.33
Compound (SMILES): O=C(O)c1ccc(CCN2CCCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1
InChIKey: FRDXADDOEBJNOD-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 70 nM (pChEMBL 7.159999847412109)
Descriptors: MW 483.57, ALogP 5.95, HBA 6, HBD 2, PSA 87.83, QED 0.3
Compound (SMILES): O=C(O)c1ccc(CN2CCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)C2)cc1
InChIKey: UGEPDKKVEJHVMJ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 455.51, ALogP 5.52, HBA 6, HBD 2, PSA 87.83, QED 0.36
Compound (SMILES): O=C(O)c1ccc(CN2CCCC(Nc3ccc(Oc4ccc(-c5ncco5)cc4)cc3)CC2)cc1
InChIKey: MERNBUIIDBIGFK-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 483.57, ALogP 6.3, HBA 6, HBD 2, PSA 87.83, QED 0.3
Compound (SMILES): CCc1cccc(CC)c1-c1cc(OC)c2c(n1)CCCC2Nc1cc(OC)ccc1C
InChIKey: FTCMUWROYDNZCB-UHFFFAOYSA-N
Target: C5a anaphylatoxin chemotactic receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21730
Assay: Displacement of [125I]C5a from human recombinant C5a receptor in U937 cells
Measurement: Ki = 10 nM (pChEMBL 8)
Descriptors: MW 430.59, ALogP 6.69, HBA 4, HBD 1, PSA 43.38, QED 0.45
Compound (SMILES): CC(C)C1CN(C(=O)Nc2ccc(Cl)cc2)CCN1/C(=N/C#N)Nc1cccc2c1CCNC2
InChIKey: MKYCRVIUKFCFNX-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 480.02, ALogP 4.11, HBA 4, HBD 3, PSA 95.79, QED 0.35
Compound (SMILES): Cc1ccc2c(N/C(=N\C#N)N3CCN(C(=O)Nc4ccc(Cl)cc4)CC3C(C)C)cccc2n1
InChIKey: GFEGAIGQDNEYPL-UHFFFAOYSA-N
Target: P2X purinoceptor 7 (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64663
Assay: Antagonist activity at rat recombinant P2X7 receptor assessed as inhibition of BzATP induced calcium flux by FLIPR assay
Measurement: IC50 = 151 nM (pChEMBL 6.820000171661377)
Descriptors: MW 490.01, ALogP 5.32, HBA 4, HBD 2, PSA 96.65, QED 0.29
Compound (SMILES): CC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: PKVNQQPGIAQMEH-AACLIANESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 370.43, ALogP 1.38, HBA 5, HBD 1, PSA 76.44, QED 0.79
Compound (SMILES): CCOC(=O)c1ccc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cc1
InChIKey: KTNUSPOEGQOANN-AACLIANESA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2080 nM (pChEMBL 5.679999828338623)
Descriptors: MW 400.45, ALogP 1.35, HBA 6, HBD 1, PSA 85.67, QED 0.73
Compound (SMILES): N#C[C@@H]1C[C@H](F)CN1C(=O)CN[C@H]1[C@@H]2CN(c3ccc(C(N)=O)cc3)C[C@@H]21
InChIKey: UYQNNFAASIIDEZ-KISBBLTOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2130 nM (pChEMBL 5.670000076293945)
Descriptors: MW 371.42, ALogP 0.27, HBA 5, HBD 2, PSA 102.46, QED 0.77
Compound (SMILES): COc1ccccc1S(=O)(=O)n1c2c(c3ccccc31)CCNCC2
InChIKey: PBVVAYNTOZMIGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at cloned human 5HT6 receptor expressed in HeLa cells assessed as production of cAMP
Measurement: IC50 = 162 nM (pChEMBL 6.789999961853027)
Descriptors: MW 356.45, ALogP 2.58, HBA 5, HBD 1, PSA 60.33, QED 0.78
Compound (SMILES): CC1(C)C(=O)N(c2ccccc2Cl)C(=O)c2ccccc21
InChIKey: ZUWUBMKCDVTZBY-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2cccc(Cl)c2)C(=O)c2ccccc21
InChIKey: DZUGAZHAFJXQRX-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: WVFAPACCMZDWDE-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 299.76, ALogP 3.8, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): CC1(C)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIKey: IGUKOSPEPNPPPI-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 290.32, ALogP 3.02, HBA 3, HBD 0, PSA 61.17, QED 0.76
Compound (SMILES): COc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1
InChIKey: HRFCPNCQXXACCZ-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 295.34, ALogP 3.16, HBA 3, HBD 0, PSA 46.61, QED 0.8
Compound (SMILES): Cc1ccc(N2C(=O)c3ccccc3C(C)(C)C2=O)cc1
InChIKey: VMTIXWPLQVGINM-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 279.34, ALogP 3.46, HBA 2, HBD 0, PSA 37.38, QED 0.75
Compound (SMILES): C[C@@]1(O)[C@@H](CO)O[C@@H](n2cnc3c(N)ncnc32)[C@@H]1O
InChIKey: MLIWWOXSMXQECL-ZGUVBZSNSA-N
Target: RNA-directed RNA polymerase (SINGLE PROTEIN), Hepacivirus hominis
UniProt: O39930
Assay: Inhibition HCV RNA replication
Measurement: EC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 281.27, ALogP -1.59, HBA 9, HBD 4, PSA 139.54, QED 0.52
Compound (SMILES): COc1nc2c([nH]1)c(=O)n(C)c(=O)n2CC(C)C
InChIKey: ZJXVOPCDMXSVJP-UHFFFAOYSA-N
Target: cGMP-specific 3',5'-cyclic phosphodiesterase (SINGLE PROTEIN), Homo sapiens
UniProt: O76074
Assay: Inhibitory concentration against phosphodiesterase 5 (PDE5) from human platelet
Measurement: IC50 = 3020 nM (pChEMBL 5.519999980926514)
Descriptors: MW 252.27, ALogP 0.09, HBA 6, HBD 1, PSA 81.91, QED 0.84
Compound (SMILES): CC(C)C[C@H](NP(=O)(O)O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChIKey: ZPHBZEQOLSRPAK-XLCYBJAPSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: In vitro inhibition against recombinant human Endothelin converting enzyme 1 activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 543.51, ALogP 0.23, HBA 8, HBD 8, PSA 210.67, QED 0.18
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1
InChIKey: FBKXJTAKEXAHEW-OOSCYNTBSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 495.58, ALogP 6.44, HBA 6, HBD 2, PSA 87.83, QED 0.29
Compound (SMILES): O=C(O)c1ccc(CCN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-c5ncco5)cc4)cc2)C3)cc1
InChIKey: WDBBNVZIKZPJOA-LGKQTMLJSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 509.61, ALogP 6.48, HBA 6, HBD 2, PSA 87.83, QED 0.27
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccccc4)cc2)C3)cc1
InChIKey: SOBBPXNTLJAPSJ-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 428.53, ALogP 5.78, HBA 4, HBD 2, PSA 61.8, QED 0.5
Compound (SMILES): N#Cc1ccccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: RDCOILYSFOFPMK-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 353.4, ALogP 1.05, HBA 5, HBD 1, PSA 83.16, QED 0.87
Compound (SMILES): N#Cc1c(Cl)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: XKINFADDUXLVQO-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 96 nM (pChEMBL 7.019999980926514)
Descriptors: MW 387.85, ALogP 1.7, HBA 5, HBD 1, PSA 83.16, QED 0.85
Compound (SMILES): COc1cc2c(c(O)c1C(=O)/C=C/c1ccc(O)cc1)C=CC(C)(C)O2
InChIKey: CVMUWVCGBFJJFI-RMKNXTFCSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Homo sapiens
UniProt: P09917
Assay: Inhibition of 5-LO in human polymorphonuclear leukocytes preincubated for 10 mins followed by addition of arachidonic acid as substrate measured after 10 mins by HPLC method
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.39, ALogP 4.19, HBA 5, HBD 2, PSA 75.99, QED 0.64
Compound (SMILES): CC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n1cncn1
InChIKey: BAZVSMNPJJMILC-UHFFFAOYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: PUBCHEM_BIOASSAY: HsHsp90 Counterscreen Measured in Microorganism System Using Plate Reader - 2121-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504596]
Measurement: AC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 295.77, ALogP 2.92, HBA 5, HBD 1, PSA 60.17, QED 0.94
Compound (SMILES): NCC(=O)Nc1ccc(OCc2ccccc2)cc1
InChIKey: YJPUATSIKWOSST-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by hydrolase assay
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.31, ALogP 2.16, HBA 3, HBD 2, PSA 64.35, QED 0.86
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: MYYMUYDGAPLQDU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 327.81, ALogP 4.58, HBA 2, HBD 0, PSA 37.38, QED 0.77
Compound (SMILES): CCCC1(CCC)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: CISKBKRHBBMINT-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 355.87, ALogP 5.37, HBA 2, HBD 0, PSA 37.38, QED 0.68
Compound (SMILES): C=CCC1(CC=C)C(=O)N(c2ccc(Cl)cc2)C(=O)c2ccccc21
InChIKey: GRVWLLVMUNRHOG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 351.83, ALogP 4.92, HBA 2, HBD 0, PSA 37.38, QED 0.57
Compound (SMILES): O=C1c2ccccc2C2(CCCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: SULQASZPSYYHOD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 325.8, ALogP 4.34, HBA 2, HBD 0, PSA 37.38, QED 0.73
Compound (SMILES): O=C1c2ccccc2C2(CCCCC2)C(=O)N1c1ccc(Cl)cc1
InChIKey: LVSVYVOATDLEBG-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 339.82, ALogP 4.73, HBA 2, HBD 0, PSA 37.38, QED 0.7
Compound (SMILES): CCC1(CC)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIKey: LQFDUJAEJSSHJU-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 74 nM (pChEMBL 7.130000114440918)
Descriptors: MW 318.38, ALogP 3.8, HBA 3, HBD 0, PSA 61.17, QED 0.81
Compound (SMILES): c1ccc2oc(Oc3ccc(OCCN4CCCCC4)cc3)nc2c1
InChIKey: ZIQGASWXUSSORV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Mus musculus
UniProt: P24527
Assay: Inhibition of leukotriene A4 hydrolase activity in CD1 mouse whole blood assessed as A-23187-stimulated LTB4 production after 15 mins by enzyme immunoassay
Measurement: IC50 = 51 nM (pChEMBL 7.289999961853027)
Descriptors: MW 338.41, ALogP 4.48, HBA 5, HBD 0, PSA 47.73, QED 0.66
Compound (SMILES): O=c1onc2n1-c1cc(Br)ccc1OC2
InChIKey: MUDRLQRJCGJJTB-UHFFFAOYSA-N
Target: Pyruvate kinase PKM (SINGLE PROTEIN), Homo sapiens
UniProt: P14618
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Muscle Pyruvate Kinase. (Class of assay: confirmatory) 
Measurement: Potency = 12.6 nM (pChEMBL 7.900000095367432)
Descriptors: MW 269.05, ALogP 1.48, HBA 5, HBD 0, PSA 57.26, QED 0.73
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(Cl)cc4)cc2)C3)cc1
InChIKey: YNEHXDKZAIYITC-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 462.98, ALogP 6.44, HBA 4, HBD 2, PSA 61.8, QED 0.42
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccccc4Cl)cc2)C3)cc1
InChIKey: XAVYYOSTYICIOH-NUNAXRQHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 870 nM (pChEMBL 6.059999942779541)
Descriptors: MW 462.98, ALogP 6.44, HBA 4, HBD 2, PSA 61.8, QED 0.42
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(F)cc4)cc2)C3)cc1
InChIKey: NCVCJZUMHKOBJH-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 446.52, ALogP 5.92, HBA 4, HBD 2, PSA 61.8, QED 0.47
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccccc4F)cc2)C3)cc1
InChIKey: UMIHWGFZSGUCOQ-NUNAXRQHSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 446.52, ALogP 5.92, HBA 4, HBD 2, PSA 61.8, QED 0.47
Compound (SMILES): S=C(Nc1ccccc1)Nc1nc2ccccc2n1CCOc1ccc(Cl)cc1
InChIKey: XCZBGURMWBBFQN-UHFFFAOYSA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 1778.3 nM (pChEMBL 5.75)
Descriptors: MW 422.94, ALogP 5.58, HBA 4, HBD 2, PSA 51.11, QED 0.4
Compound (SMILES): N#Cc1c(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)cccc1C(F)(F)F
InChIKey: RTTZWLYGYUQZCZ-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): N#Cc1cccc(F)c1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: CLPMLRHDUWYGIQ-YUYGLALOSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 366 nM (pChEMBL 6.440000057220459)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: HZASUXUBHSYMSK-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1cc(C(F)(F)F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: ZIQRUXFNSZAJGP-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 4330 nM (pChEMBL 5.360000133514404)
Descriptors: MW 421.4, ALogP 2.06, HBA 5, HBD 1, PSA 83.16, QED 0.75
Compound (SMILES): CN(C)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: ASHHMEGJIZDFLF-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 135 nM (pChEMBL 6.869999885559082)
Descriptors: MW 341.46, ALogP 3.3, HBA 4, HBD 1, PSA 44.81, QED 0.76
Compound (SMILES): CN(CCCN(C)Cc1ccccc1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: VACSLRDYGFIFFO-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 350 nM (pChEMBL 6.460000038146973)
Descriptors: MW 417.55, ALogP 4.87, HBA 4, HBD 1, PSA 44.81, QED 0.48
Compound (SMILES): CN(CCCC(=O)O)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: AQUFZQXMMZRQKV-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 413.52, ALogP 3.54, HBA 5, HBD 2, PSA 82.11, QED 0.52
Compound (SMILES): CN(CCCCC(=O)O)CCCN(C)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: BJGDJZUAZOSFJQ-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 427.55, ALogP 3.93, HBA 5, HBD 2, PSA 82.11, QED 0.44
Compound (SMILES): CCCC1(CCC)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIKey: FDHFECVDHUHCKV-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 346.43, ALogP 4.58, HBA 3, HBD 0, PSA 61.17, QED 0.74
Compound (SMILES): C=CCC1(CC=C)C(=O)N(c2ccc(C#N)cc2)C(=O)c2ccccc21
InChIKey: LWVMIHIZKWWHHD-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 342.4, ALogP 4.14, HBA 3, HBD 0, PSA 61.17, QED 0.61
Compound (SMILES): N#Cc1ccc(N2C(=O)c3ccccc3C3(CCCC3)C2=O)cc1
InChIKey: GCJCTNHZCFBRHN-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 316.36, ALogP 3.56, HBA 3, HBD 0, PSA 61.17, QED 0.76
Compound (SMILES): N#Cc1ccc(N2C(=O)c3ccccc3C3(CCCCC3)C2=O)cc1
InChIKey: LSUMFQLLYPMCFL-UHFFFAOYSA-N
Target: Progesterone receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P06401
Assay: Antagonist activity at progesterone receptor in human T47D cells assessed as inhibition of progesterone-induced alkaline phosphatase activity
Measurement: IC50 = 880 nM (pChEMBL 6.059999942779541)
Descriptors: MW 330.39, ALogP 3.95, HBA 3, HBD 0, PSA 61.17, QED 0.74
Compound (SMILES): N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O
InChIKey: UQTZMGFTRHFAAM-ZETCQYMHSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 501.2 nM (pChEMBL 6.300000190734863)
Descriptors: MW 307.09, ALogP 0.95, HBA 3, HBD 3, PSA 83.55, QED 0.73
Compound (SMILES): COc1ccc(Oc2ccc(N[C@H]3C[C@H]4CC[C@@H](C3)N4Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIKey: HPFZIFRSQYBQJS-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 458.56, ALogP 5.79, HBA 5, HBD 2, PSA 71.03, QED 0.45
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(C(F)(F)F)cc4)cc2)C3)cc1
InChIKey: SOEFBMXQSVKOQQ-BKFWDETESA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 496.53, ALogP 6.8, HBA 4, HBD 2, PSA 61.8, QED 0.38
Compound (SMILES): O=C(O)c1ccc(CN2[C@@H]3CC[C@H]2C[C@@H](Nc2ccc(Oc4ccc(-n5cccc5)cc4)cc2)C3)cc1
InChIKey: GRRUVQYUCVJROF-SMOJVJMMSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase in human whole blood
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 493.61, ALogP 6.58, HBA 5, HBD 2, PSA 66.73, QED 0.29
Compound (SMILES): N#Cc1cc(F)ccc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: QSMGSHRTJIIOPE-XHWCBRGXSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): N#Cc1c(F)cc(F)cc1N1C[C@@H]2[C@H](C1)[C@H]2NCC(=O)N1C[C@@H](F)C[C@H]1C#N
InChIKey: OOUJXBPKJBAPMD-NEYKFGMSSA-N
Target: Dipeptidyl peptidase 8 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6V1X1
Assay: Inhibition of DPP8
Measurement: IC50 = 2050 nM (pChEMBL 5.690000057220459)
Descriptors: MW 389.38, ALogP 1.32, HBA 5, HBD 1, PSA 83.16, QED 0.84
Compound (SMILES): N#Cc1cc(F)cc(N2C[C@@H]3[C@H](C2)[C@H]3NCC(=O)N2C[C@@H](F)C[C@H]2C#N)c1
InChIKey: YFKTXNNRNCXKQC-VNDHCKRVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of DPP2
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 371.39, ALogP 1.18, HBA 5, HBD 1, PSA 83.16, QED 0.86
Compound (SMILES): O=C1C(O)=C(C2CCC(c3ccc(Cl)cc3)CC2)C(=O)c2ccccc21
InChIKey: KUCQYCKVKVOKAY-UHFFFAOYSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 15848.9 nM (pChEMBL 4.800000190734863)
Descriptors: MW 366.84, ALogP 5.51, HBA 3, HBD 1, PSA 54.37, QED 0.76
Compound (SMILES): CN(CCCN(C)CC1CCC(C(=O)O)CC1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: LJDVNJXFHPZSQC-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 467.61, ALogP 4.56, HBA 5, HBD 2, PSA 82.11, QED 0.48
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1F)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: KWPPULAADZMARI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 479.55, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.39
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)cc1[N+](=O)[O-])CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: XFGLLSDJDCPUKI-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 290 nM (pChEMBL 6.539999961853027)
Descriptors: MW 506.56, ALogP 4.48, HBA 7, HBD 2, PSA 125.25, QED 0.26
Compound (SMILES): CN(CCCN(C)Cc1ccc(C(=O)O)c(F)c1)CC(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: CTUGJPFPEFLOSX-UHFFFAOYSA-N
Target: Leukotriene A-4 hydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: P09960
Assay: Inhibition of LTA4 hydrolase by whole blood assay
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 479.55, ALogP 4.71, HBA 5, HBD 2, PSA 82.11, QED 0.39