lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(O)cc1C(=O)O)Nc1ccc(O)cc1C(=O)O
InChIKey: AYJXEWMGOQLVRU-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-2 reverse transcriptase
Measurement: IC50 = 6700 nM (pChEMBL 5.170000076293945)
Descriptors: MW 416.39, ALogP 2.63, HBA 6, HBD 6, PSA 173.26, QED 0.27
Compound (SMILES): CC(N)(C(=O)O)c1ccc(P(=O)(O)O)cc1
InChIKey: PAONCRJPUQXPRW-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q14416
Assay: Antagonist potency against cloned Metabotropic glutamate receptor 2
Measurement: Ki = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 245.17, ALogP -0.25, HBA 3, HBD 4, PSA 120.85, QED 0.54
Compound (SMILES): NS(=O)(=O)c1cccc(N2C(=O)c3cccnc3C2=O)c1
InChIKey: GHWHXMPMISUJJM-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibition of human cloned Carbonic anhydrase I (hCA I,cytosolic form)
Measurement: Ki = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 303.3, ALogP 0.53, HBA 5, HBD 1, PSA 110.43, QED 0.81
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(Cl)c(Cl)c1)C1CCNCC1
InChIKey: PPOUETANRCKMLN-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 515.28, ALogP 6.2, HBA 3, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): COc1c(O)cc(C(=O)O)cc1Cl
InChIKey: UTTKPVKSRXQTLM-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 2570.4 nM (pChEMBL 5.590000152587891)
Descriptors: MW 202.59, ALogP 1.75, HBA 3, HBD 2, PSA 66.76, QED 0.77
Compound (SMILES): COc1c(O)cc(C(=O)O)cc1Br
InChIKey: XKPMZMJYQDNWDG-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 3019.95 nM (pChEMBL 5.519999980926514)
Descriptors: MW 247.04, ALogP 1.86, HBA 3, HBD 2, PSA 66.76, QED 0.84
Compound (SMILES): COc1c(O)cc(C(=O)O)cc1I
InChIKey: YXNCCNCDWFYWFO-UHFFFAOYSA-N
Target: Thiopurine S-methyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P51580
Assay: Inhibition of purified human kidney thiopurine methyltransferase (TPMT)
Measurement: IC50 = 1202.26 nM (pChEMBL 5.920000076293945)
Descriptors: MW 294.04, ALogP 1.7, HBA 3, HBD 2, PSA 66.76, QED 0.81
Compound (SMILES): O=C(Nc1ccccc1)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: KASIYTWYPTVTRI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 519.61, ALogP 6, HBA 3, HBD 4, PSA 102.57, QED 0.25
Compound (SMILES): CSC[C@H](NC(C)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)[C@@H](O)CC(C)C
InChIKey: ZPVUXLLIQDWFBK-CADBVGFASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition against recombinant human renin (rHR)
Measurement: IC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 402.6, ALogP 2.08, HBA 5, HBD 4, PSA 98.66, QED 0.42
Compound (SMILES): N#Cc1ccc(NC(=O)CCCCC(=O)Nc2ccc(C#N)cc2C(=O)O)c(C(=O)O)c1
InChIKey: QEXQGTRVOMWDKY-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 434.41, ALogP 2.96, HBA 6, HBD 4, PSA 180.38, QED 0.43
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC2CCCNC2)c1
InChIKey: MDBSRNHMNLIMFV-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 441.92, ALogP 5.16, HBA 6, HBD 2, PSA 97.52, QED 0.42
Compound (SMILES): O=C(CCCCC(=O)Nc1ccc(C(F)(F)F)cc1C(=O)O)Nc1ccc(C(F)(F)F)cc1C(=O)O
InChIKey: WITPZEVRMWCTET-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 520.38, ALogP 5.26, HBA 4, HBD 4, PSA 132.8, QED 0.26
Compound (SMILES): Cc1cccc(/C=C/c2ccccc2)n1
InChIKey: SISOFUCTXZKSOQ-ZHACJKMWSA-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 = 12995.3 nM (pChEMBL 4.889999866485596)
Descriptors: MW 195.26, ALogP 3.56, HBA 1, HBD 0, PSA 12.89, QED 0.71
Compound (SMILES): OC(Cc1ccc2ccccc2c1)CN1CCC(c2ccccc2)CC1
InChIKey: ZIQJSOYKHLHRJO-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 145 nM (pChEMBL 6.840000152587891)
Descriptors: MW 345.49, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1cccc(Cl)c1)C1CCNCC1
InChIKey: YCJYRVPOLSZPTC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 199.53 nM (pChEMBL 6.699999809265137)
Descriptors: MW 480.84, ALogP 5.54, HBA 3, HBD 1, PSA 41.57, QED 0.57
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2[C@@H](O)CC1N2C
InChIKey: AYJLXYNWMUJZRS-ABHNRTSZSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 246 nM (pChEMBL 6.610000133514404)
Descriptors: MW 323.39, ALogP 2.6, HBA 4, HBD 1, PSA 49.77, QED 0.86
Compound (SMILES): COC(=O)C1=C(c2ccc3ccccc3c2)CC2CCC1N2C
InChIKey: PNEHBGJVHOWVCT-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: 50% Inhibition against dopamine transporter (DAT) in rat striatal tissue by displacing [3H]WIN-35428 radioligand
Measurement: IC50 = 5.17 nM (pChEMBL 8.289999961853027)
Descriptors: MW 307.39, ALogP 3.63, HBA 3, HBD 0, PSA 29.54, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1ccnc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIKey: CJZSZJBJLCMUSA-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 66000 nM (pChEMBL 4.179999828338623)
Descriptors: MW 563.16, ALogP 4.51, HBA 5, HBD 4, PSA 145.69, QED 0.35
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4sccc4c3)CCc3ccccc32)c1
InChIKey: WJAUAONXNXCHBS-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 541.68, ALogP 6.1, HBA 4, HBD 4, PSA 102.57, QED 0.24
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCN2)c1
InChIKey: FBGWPOPRTBLJLS-HNNXBMFYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 427.89, ALogP 4.92, HBA 6, HBD 2, PSA 97.52, QED 0.43
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCCC2CCCN2C)c1
InChIKey: OCJOFYODEZCIDD-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 410.95, ALogP 5.74, HBA 4, HBD 1, PSA 45.59, QED 0.58
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCCCN2CCCCC2)c1
InChIKey: LQDGVDRCCIKVPU-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 7500 nM (pChEMBL 5.119999885559082)
Descriptors: MW 424.97, ALogP 6.13, HBA 4, HBD 1, PSA 45.59, QED 0.48
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCCN2C)c1
InChIKey: WCHAXXSYDDEDIK-SFHVURJKSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 469.97, ALogP 6.04, HBA 6, HBD 1, PSA 88.73, QED 0.35
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC2CCCCN(C)C2)c1
InChIKey: OXFBEFJSHHNIIM-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 424.97, ALogP 5.99, HBA 4, HBD 1, PSA 45.59, QED 0.56
Compound (SMILES): COC(=O)C1=C(c2ccc(Cl)c(Cl)c2)CC2CCC1N2C
InChIKey: OVLMCLBVTLFJPW-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to the dopamine transporter in cynomolgus (macaca fascicularis) monkey caudate putamen.
Measurement: IC50 = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 326.22, ALogP 3.79, HBA 3, HBD 0, PSA 29.54, QED 0.77
Compound (SMILES): COP(=O)(O)OC[C@@H](CCCCCCCOC(=O)CCC(=O)OC1CCC2(C)C(=CCC3C2CCC2(C)C(C(C)CCCC(C)C)CCC32)C1)NC(C)=O
InChIKey: IFBXATYPRQZXDR-VFAUYZFPSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Phospholipase A2 inhibition using mixed micelles pH-stat assay and 14 kDa-Phospholipase A2 from Naja mossambica mossambica
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 780.04, ALogP 9.87, HBA 8, HBD 2, PSA 137.46, QED 0.05
Compound (SMILES): N[C@@H](CCCNc1ccccc1[N+](=O)[O-])C(=O)O
InChIKey: MVIPWENCUVOQOF-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 253.26, ALogP 1.2, HBA 5, HBD 3, PSA 118.49, QED 0.38
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc2ccccc2c1
InChIKey: MRNGFCCVLNCTQA-YTAZJQBPSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 3396.25 nM (pChEMBL 5.46999979019165)
Descriptors: MW 641.69, ALogP 7.1, HBA 4, HBD 0, PSA 63.68, QED 0.19
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2ccccc12
InChIKey: UNJRWDQWFXSFPO-VUCMSXJASA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 2600.16 nM (pChEMBL 5.579999923706055)
Descriptors: MW 641.69, ALogP 7.1, HBA 4, HBD 0, PSA 63.68, QED 0.19
Compound (SMILES): NC(=O)C[C@H](NC(=O)C1(NC(=O)CCc2ccc(CP(=O)(O)O)cc2)CCCCC1)C(N)=O
InChIKey: FXKHQBNGLUTFLT-INIZCTEOSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain in extracellular binding assay
Measurement: IC50 = 52500 nM (pChEMBL 4.28000020980835)
Descriptors: MW 482.47, ALogP -0.04, HBA 5, HBD 6, PSA 201.91, QED 0.24
Compound (SMILES): CCCCCC(=O)/C=C/C=C\CCCCCCCCCC(=O)O
InChIKey: QZCMHXPXGACWLJ-QWAPPMFBSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 322.49, ALogP 5.84, HBA 2, HBD 1, PSA 54.37, QED 0.22
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)c([N+](=O)[O-])cc3c2OCC[C@@H]2CCCN2)c1
InChIKey: CHQBMOWBXUMZQU-INIZCTEOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Binding affinity for Gonadotropin-releasing hormone receptor in rat pituitary membrane at 10 buserelin as radioligand
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 441.92, ALogP 5.31, HBA 6, HBD 2, PSA 97.52, QED 0.4
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC2CN(C)CCO2)c1
InChIKey: RSTRADAHRRNBJB-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 412.92, ALogP 4.59, HBA 5, HBD 1, PSA 54.82, QED 0.68
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCCC2CCCCN2C)c1
InChIKey: QXSVXBXAWRMBCQ-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 424.97, ALogP 6.13, HBA 4, HBD 1, PSA 45.59, QED 0.53
Compound (SMILES): O=C(Cc1ccc(C(F)(F)F)cc1)N1CCc2ccccc2C1CN1CCCCC1
InChIKey: FHVYBRJOURPHKM-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 416.49, ALogP 4.86, HBA 2, HBD 0, PSA 23.55, QED 0.71
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OC2CCCN(C)CC2)c1
InChIKey: ACAQZLNOFLLWTO-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 410.95, ALogP 5.74, HBA 4, HBD 1, PSA 45.59, QED 0.6
Compound (SMILES): O=C(Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1)NC1CC1
InChIKey: IQFODEQLCDJNPB-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 910 nM (pChEMBL 6.039999961853027)
Descriptors: MW 483.57, ALogP 4.64, HBA 3, HBD 4, PSA 102.57, QED 0.41
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(Cl)ccc3c2OCC2CCN(C)C2)c1
InChIKey: QDOLMIVOOTYKHW-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.92, ALogP 5.21, HBA 4, HBD 1, PSA 45.59, QED 0.66
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)COc3ccccc32)c1
InChIKey: GOTMYVSCCFKKAP-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 487.56, ALogP 4.33, HBA 4, HBD 4, PSA 111.8, QED 0.41
Compound (SMILES): OCC1c2ccccc2-c2ccc(OCCN3CCCCC3)cc21
InChIKey: SRZJMUGCWFNKMD-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: In vitro binding affinity for Histamine H3 receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 323.44, ALogP 3.66, HBA 3, HBD 1, PSA 32.7, QED 0.91
Compound (SMILES): CC(C)(C)NS(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
InChIKey: ORHUDBVJMDPRES-QEGGNFSNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory activity against HIV-1 protease
Measurement: Ki = 0.7 nM (pChEMBL 9.149999618530273)
Descriptors: MW 637.82, ALogP 2.71, HBA 8, HBD 3, PSA 160.27, QED 0.27
Compound (SMILES): CCN(C(C)C)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)(C)S(C)(=O)=O
InChIKey: UZYMJLJOLJHHQY-YVHASNINSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory activity against HIV-1 protease
Measurement: Ki = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 651.85, ALogP 3.05, HBA 8, HBD 2, PSA 151.48, QED 0.26
Compound (SMILES): CCN(c1ccccc1)S(=O)(=O)CC[C@@H]1O[C@@H]1[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)c1ccc2ccccc2n1)C(C)(C)S(C)(=O)=O
InChIKey: ZFBSCOKFIFFBRG-UYEZAFAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Compound was tested for its inhibitory activity against HIV-1 protease
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 706.89, ALogP 3.9, HBA 8, HBD 2, PSA 155.14, QED 0.18
Compound (SMILES): Cn1c(=O)c2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2n(C)c1=O
InChIKey: LJKTYIMVCCWFOK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 324.26, ALogP 1.65, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): O=C(CCCCC(=O)Nc1ccccc1C(=O)O)Nc1ccccc1C(=O)O
InChIKey: WFLXRCUOXLSGPW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 21000 nM (pChEMBL 4.679999828338623)
Descriptors: MW 384.39, ALogP 3.22, HBA 4, HBD 4, PSA 132.8, QED 0.49
Compound (SMILES): CCCCCC(/C=C/C=C\CCCCCCCCCC(=O)O)OC(C)=O
InChIKey: AYBGZVSRNGUYIC-HCMZBRDFSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: Inhibition of rat basophilic leukemia-1 (RBL-1) 5-lipoxygenase
Measurement: IC50 = 76000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 366.54, ALogP 6.21, HBA 3, HBD 1, PSA 63.6, QED 0.19
Compound (SMILES): O=C(Nc1ccccc1)NC1CCc2ccccc2N(Cc2cccc(NC(=O)N3CCOCC3)c2)C1=O
InChIKey: NCBJSPJNKCAVLT-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 513.6, ALogP 4.22, HBA 4, HBD 3, PSA 103.01, QED 0.48
Compound (SMILES): COc1ccc(C(=O)O)cc1O
InChIKey: LBKFGYZQBSGRHY-UHFFFAOYSA-N
Target: Tyrosinase (SINGLE PROTEIN), Agaricus bisporus
UniProt: O42713
Assay: Inhibition of mushroom tyrosinase using L-tyrosine as substrate preincubated for 10 mins followed by enzyme addition measured after 20 mins by microplate reader analysis
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 168.15, ALogP 1.1, HBA 3, HBD 2, PSA 66.76, QED 0.69
Compound (SMILES): CC(C)(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: OFRROJTVRCUBIF-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 499.62, ALogP 5.28, HBA 3, HBD 4, PSA 102.57, QED 0.38
Compound (SMILES): C/C=C1/C2C=C(C)CC1c1ccc(O)nc1C2
InChIKey: PTZJKZAGQUPZHZ-JYOAFUTRSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested for its ability to inhibit acetylcholinesterase (AChE) in rat brain
Measurement: IC50 = 55500 nM (pChEMBL 4.260000228881836)
Descriptors: MW 227.31, ALogP 3.34, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC(C)CNC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: FOWARTUXXZEGFO-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 75 nM (pChEMBL 7.119999885559082)
Descriptors: MW 499.62, ALogP 5.13, HBA 3, HBD 4, PSA 102.57, QED 0.36
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: OHVWQUZSKDZOLZ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 485.59, ALogP 4.89, HBA 3, HBD 4, PSA 102.57, QED 0.4
Compound (SMILES): Cc1cccc(NCCC[C@H](N)C(=O)O)c1
InChIKey: YRYYYXGWNKHIFJ-NSHDSACASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 222.29, ALogP 1.6, HBA 3, HBD 3, PSA 75.35, QED 0.64
Compound (SMILES): Cc1cccc(SCCC[C@H](N)C(=O)O)c1
InChIKey: IGLUMGLMRMKLJE-NSHDSACASA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 239.34, ALogP 2.28, HBA 3, HBD 2, PSA 63.32, QED 0.59
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(-c2ccccc2)cc1
InChIKey: AAVVKVVWHPCJSK-CSOJFCJSSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 667.72, ALogP 7.61, HBA 4, HBD 0, PSA 63.68, QED 0.17
Compound (SMILES): COc1cccc(OC)c1C(=O)c1c(O)cc(C(=O)O[C@@H]2CCCNCC2NC(=O)c2ccc(O)cc2)cc1O
InChIKey: JZNYVCGRZGCBKY-AVKWCDSFSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 31000 nM (pChEMBL 4.510000228881836)
Descriptors: MW 550.56, ALogP 2.76, HBA 10, HBD 5, PSA 163.65, QED 0.21
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2O)c(O)c1)c1ccc(O)cc1
InChIKey: FZNVHMDFJAWXTJ-IVAFLUGOSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 522.51, ALogP 2.15, HBA 10, HBD 7, PSA 185.65, QED 0.19
Compound (SMILES): O=C(COc1cc(F)cc(F)c1)N(Cc1cccc(Cl)c1)C1CCNCC1
InChIKey: SGRYPQQQMUQCSN-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Binding affinity at serotonin transporter from rat cerebral cortex by [3H]-paroxetine displacement.
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 394.85, ALogP 3.78, HBA 3, HBD 1, PSA 41.57, QED 0.81
Compound (SMILES): CCOC(=O)[C@]1(NS(=O)(=O)Cc2ccccc2)CCCN(CC(=O)N[C@H]2CCCN(C(=N)N)C2O)C1=O
InChIKey: YLPFNSPUPARBLY-BSZRCVNOSA-N
Target: Prothrombin (SINGLE PROTEIN), Homo sapiens
UniProt: P00734
Assay: Evaluation of inhibition of transition state thrombin
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 538.63, ALogP -1.18, HBA 8, HBD 5, PSA 195.22, QED 0.11
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)NC1COC(C)(C)OC1
InChIKey: COZVPGGEDBOYRG-UHFFFAOYSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 630 nM (pChEMBL 6.199999809265137)
Descriptors: MW 534.7, ALogP 5.81, HBA 4, HBD 4, PSA 104.48, QED 0.29
Compound (SMILES): CC(C)c1cccc(C(C)C)c1NC(=O)NC(C)(Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1COC(C)(C)OC1c1ccccc1
InChIKey: PJFOFCXGUIDZLW-MGXPEAIDSA-N
Target: Neuromedin-B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P28336
Assay: Binding affinity against [125 I][4Tyr]-bombesin labeled cloned human NMB receptor stably expressed in CHO cells
Measurement: Ki = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 610.8, ALogP 7.55, HBA 4, HBD 4, PSA 104.48, QED 0.16
Compound (SMILES): CCOC(=O)C1=C(C)N=C(OC)NC1c1cccc([N+](=O)[O-])c1
InChIKey: RVBQIBMRQBVLMH-UHFFFAOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Homo sapiens
UniProt: Q13936
Assay: Inhibition of [3H]nitrendipine binding to L-type calcium channel in guinea pig ventricular myocardium membranes
Measurement: Kd = 105 nM (pChEMBL 6.980000019073486)
Descriptors: MW 319.32, ALogP 2.08, HBA 7, HBD 1, PSA 103.06, QED 0.52
Compound (SMILES): CN(C(=O)OC(C)(C)C)c1cccc(CN2C(=O)C(NC(=O)Nc3ccccc3)CCc3ccccc32)c1
InChIKey: WMNHOFDFWJAUFJ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 514.63, ALogP 5.73, HBA 4, HBD 2, PSA 90.98, QED 0.46
Compound (SMILES): CC(C)(C)c1ccc(-c2ccc(Cl)cc2)cc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: DJRXLRCSNPWILL-PAMNWJKDSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 559.19, ALogP 8.16, HBA 3, HBD 2, PSA 58.2, QED 0.4
Compound (SMILES): C/C=C1\C2C=C(C)CC1c1ccc(O)nc1C2
InChIKey: PTZJKZAGQUPZHZ-QDEBKDIKSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P37136
Assay: Compound was tested for its ability to inhibit acetylcholinesterase (AChE) in rat brain
Measurement: IC50 = 12800 nM (pChEMBL 4.889999866485596)
Descriptors: MW 227.31, ALogP 3.34, HBA 2, HBD 1, PSA 33.12, QED 0.69
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3ccc4[nH]ccc4c3)CCc3ccccc32)c1
InChIKey: JBIPHAYAHXNPIQ-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 18 nM (pChEMBL 7.75)
Descriptors: MW 524.63, ALogP 5.37, HBA 3, HBD 5, PSA 118.36, QED 0.23
Compound (SMILES): O=C(Cc1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1)Nc1ccc(Br)cc1C(=O)O
InChIKey: RLLUGLRPWGPLPZ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 576.2, ALogP 5.04, HBA 4, HBD 4, PSA 132.8, QED 0.31
Compound (SMILES): O=C(CCCCCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: LORWORVMBIJEFF-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 467.31, ALogP 4.92, HBA 4, HBD 4, PSA 132.8, QED 0.37
Compound (SMILES): O=C(CCCC(=O)Nc1ccc(Cl)cc1C(=O)O)Nc1ccc(Cl)cc1C(=O)O
InChIKey: CNRKKQLUEAJBLR-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 8700 nM (pChEMBL 5.059999942779541)
Descriptors: MW 439.25, ALogP 4.14, HBA 4, HBD 4, PSA 132.8, QED 0.49
Compound (SMILES): COc1c(O)cc(C=O)cc1[N+](=O)[O-]
InChIKey: PYLFOUFNUBQBGP-UHFFFAOYSA-N
Target: Catechol O-methyltransferase (SINGLE PROTEIN), Sus scrofa
UniProt: Q99028
Assay: In vitro inhibition of Catechol-O-methyltransferase (COMT) from isolated partially purified pig liver enzyme
Measurement: IC50 = 34000 nM (pChEMBL 4.46999979019165)
Descriptors: MW 197.15, ALogP 1.12, HBA 5, HBD 1, PSA 89.67, QED 0.45
Compound (SMILES): CC(C)(C)c1ccccc1NC(=O)[C@H]1CCC2C3CNC4=CC(=O)CC[C@]4(C)C3CC[C@@]21C
InChIKey: ZDMOPYDSEMQQQO-WBDNBOLYSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 448.65, ALogP 5.84, HBA 3, HBD 2, PSA 58.2, QED 0.6
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccccc1Cl
InChIKey: HMEFFWIAISUKDO-JEDURFTISA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 449.78 nM (pChEMBL 6.349999904632568)
Descriptors: MW 626.07, ALogP 6.6, HBA 4, HBD 0, PSA 63.68, QED 0.26
Compound (SMILES): CCCCCCCC(=O)OCCCCCCC[C@H](COP(=O)(O)OC)NC(C)=O
InChIKey: ZNAKWFCDWMFXIQ-LJQANCHMSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Phospholipase A2 inhibition using mixed micelles pH-stat assay and 14 kDa-Phospholipase A2 from Naja mossambica mossambica
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 437.51, ALogP 4.5, HBA 6, HBD 2, PSA 111.16, QED 0.17
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(SCCC[C@H](N)C(=O)O)c1
InChIKey: CBTXALVVNCZYTJ-VIFPVBQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 284.34, ALogP 2.19, HBA 5, HBD 2, PSA 106.46, QED 0.34
Compound (SMILES): Cc1ccc([N+](=O)[O-])c(OCCC[C@H](N)C(=O)O)c1
InChIKey: GEZSROMUZNYXRG-VIFPVBQESA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibition of arginine to citrulline conversion by Neuronal nitric oxide synthase from rat brain
Measurement: IC50 = 4000 nM (pChEMBL 5.400000095367432)
Descriptors: MW 268.27, ALogP 1.47, HBA 5, HBD 2, PSA 115.69, QED 0.44
Compound (SMILES): O=C(NC1CNCC1OC(=O)c1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O)c1ccc(O)cc1
InChIKey: ZFYPVGIWALRXOH-UHFFFAOYSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 488.45, ALogP 1.51, HBA 9, HBD 5, PSA 162.26, QED 0.27
Compound (SMILES): N[C@@H](CCCNc1ccc(F)cc1[N+](=O)[O-])C(=O)O
InChIKey: LTZOBFLTHJZHMQ-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 271.25, ALogP 1.34, HBA 5, HBD 3, PSA 118.49, QED 0.39
Compound (SMILES): N[C@@H](CCCNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)O
InChIKey: AYMDNNQPNXWIKK-QMMMGPOBSA-N
Target: Nitric oxide synthase 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P29476
Assay: Inhibitory activity against isomeric form of Neuronal nitric oxide synthase measured by citrulline assay
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 298.26, ALogP 1.11, HBA 7, HBD 3, PSA 161.63, QED 0.36
Compound (SMILES): COC(=O)C1C(c2ccc(Cl)c(Cl)c2)CC2[C@H](O)CC1N2C
InChIKey: NXVJVSJZXNWIHP-ARQQBVMPSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Inhibition of [3H]WIN-35428 binding to Dopamine transporter in rhesus (Macaca mulatta) or cynomolgus monkey (Macaca fascicularis) caudate-putamen
Measurement: IC50 = 33.2 nM (pChEMBL 7.480000019073486)
Descriptors: MW 344.24, ALogP 2.7, HBA 4, HBD 1, PSA 49.77, QED 0.84
Compound (SMILES): CC1(C)S[C@@H]2[C@H](NC(=O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O
InChIKey: LSQZJLSUYDQPKJ-NJBDSQKTSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards human HRH2 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.41, ALogP 0.02, HBA 6, HBD 4, PSA 132.96, QED 0.55
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F
InChIKey: MRGJPQCXQRRGHN-GBAKMMTMSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 528.54, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Br)cc1C(=O)O)c1cccc(C(=O)Nc2ccc(Br)cc2C(=O)O)c1
InChIKey: IVTXHKFFXZJTSW-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Evaluated for inhibition of HIV-1 reverse transcriptase
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 562.17, ALogP 5.11, HBA 4, HBD 4, PSA 132.8, QED 0.33
Compound (SMILES): C[C@]12CCC(=O)C=C1NCC1C2CC[C@@]2(C)C1CC[C@@H]2C(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: WNSVGJIMOQXDAQ-KFFMOSLCSA-N
Target: 3-oxo-5-alpha-steroid 4-dehydrogenase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P18405
Assay: Inhibition of recombinant steroid 5-alpha-reductase type I
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 528.54, ALogP 6.58, HBA 3, HBD 2, PSA 58.2, QED 0.43
Compound (SMILES): CN(C)CCOc1c(-c2ccccc2)c(O)nc2cc(Cl)ccc12
InChIKey: WXSXQPDLPVPCFD-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: In vitro ability to displace [3H]L-689,560 binding to glycine site on the N-methyl-D-aspartate (NMDA) glutamate receptor 1 from rat cortical membranes
Measurement: IC50 = 11000 nM (pChEMBL 4.960000038146973)
Descriptors: MW 342.83, ALogP 4.2, HBA 4, HBD 1, PSA 45.59, QED 0.75
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(Cl)c1
InChIKey: XFDQOXYGFZCCOV-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 337.74, ALogP 1.18, HBA 5, HBD 1, PSA 110.43, QED 0.83
Compound (SMILES): NS(=O)(=O)c1ccc(N2C(=O)c3cccnc3C2=O)c(F)c1
InChIKey: XPNLSGVFLWAZQO-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 540 nM (pChEMBL 6.269999980926514)
Descriptors: MW 321.29, ALogP 0.67, HBA 5, HBD 1, PSA 110.43, QED 0.82
Compound (SMILES): NS(=O)(=O)c1ccc(CCN2C(=O)c3cccnc3C2=O)cc1
InChIKey: SKNHCSIZYZPPSB-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 845 nM (pChEMBL 6.070000171661377)
Descriptors: MW 331.35, ALogP 0.57, HBA 5, HBD 1, PSA 110.43, QED 0.82
Compound (SMILES): CCCCCCCCCCCCCCCC(=O)OCCCCCCC[C@H](COP(=O)(O)OC)NC(C)=O
InChIKey: KQCQWICVMFFGEY-HHHXNRCGSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Phospholipase A2 inhibition using mixed micelles pH-stat assay and 14 kDa-Phospholipase A2 from Naja mossambica mossambica
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 549.73, ALogP 7.62, HBA 6, HBD 2, PSA 111.16, QED 0.06
Compound (SMILES): CCCCCCCCCCCCCCCC[C@H](COP(=O)(O)OC)NC(C)=O
InChIKey: IJWIMGJKPOBLKO-OAQYLSRUSA-N
Target: Phospholipase A2, membrane associated (SINGLE PROTEIN), Homo sapiens
UniProt: P14555
Assay: Phospholipase A2 inhibition using mixed micelles pH-stat assay and 14 kDa-Phospholipase A2 from Naja mossambica mossambica
Measurement: IC50 = 3400 nM (pChEMBL 5.46999979019165)
Descriptors: MW 421.56, ALogP 6.13, HBA 4, HBD 2, PSA 84.86, QED 0.18
Compound (SMILES): CC(C)NC(=O)Nc1cccc(CN2C(=O)C(NC(=O)Nc3cnc4ccccc4c3)CCc3ccccc32)c1
InChIKey: IDCLXOMWBJCKNI-UHFFFAOYSA-N
Target: Neuropeptide Y receptor type 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25929
Assay: In vitro binding affinity towards Neuropeptide Y receptor type 1 was determined as potency to displace [125I]-peptide YY binding to human neuroblastoma SK-N-MC cells
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 536.64, ALogP 5.43, HBA 4, HBD 4, PSA 115.46, QED 0.26
Compound (SMILES): O=[N+]([O-])c1ccc(N2CCOCC2)c2ccncc12
InChIKey: PRCWJPDIULCBKW-UHFFFAOYSA-N
Target: Huntingtin (SINGLE PROTEIN), Homo sapiens
UniProt: P42858
Assay: PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ]
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 259.26, ALogP 1.98, HBA 5, HBD 0, PSA 68.5, QED 0.61
Compound (SMILES): O=C(Cc1ccc(Cl)c(Cl)c1)N1CCc2ccsc2C1CN1CCCC1
InChIKey: UFRFKPDRMYNUAU-UHFFFAOYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P41144
Assay: Displacement of [3H]-BRL 52537 from opioid receptor kappa site in guinea pig
Measurement: Ki = 0.46 nM (pChEMBL 9.34000015258789)
Descriptors: MW 409.38, ALogP 4.82, HBA 3, HBD 0, PSA 23.55, QED 0.72
Compound (SMILES): Cc1cc(C)cc(-c2c(O)nc3cc(C)ccc3c2OCC2CCCN(C)C2)c1
InChIKey: BEXKROPOOFFEPG-UHFFFAOYSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Inhibition of [125I]buserelin to GnRH receptor in rat pituitary membranes.
Measurement: IC50 = 3900 nM (pChEMBL 5.409999847412109)
Descriptors: MW 390.53, ALogP 5.25, HBA 4, HBD 1, PSA 45.59, QED 0.66
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)NC(=O)CCCNC1=O
InChIKey: WEJLCKWUWDORQV-OALUTQOASA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain in extracellular binding assay
Measurement: IC50 = 47900 nM (pChEMBL 4.320000171661377)
Descriptors: MW 565.56, ALogP 0, HBA 6, HBD 7, PSA 217.02, QED 0.24
Compound (SMILES): NC(=O)C[C@@H]1NC(=O)C2(CCCCC2)NC(=O)C[C@@H](c2ccc(CP(=O)(O)O)cc2)NC(=O)C[C@@H](Cc2cccc3ccccc23)CNC1=O
InChIKey: VVFFVOVDUTZPET-FRDKBHKLSA-N
Target: Growth factor receptor-bound protein 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P62993
Assay: Inhibition of Growth factor receptor bound protein 2 SH2 domain in extracellular binding assay
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 705.75, ALogP 2.62, HBA 6, HBD 7, PSA 217.02, QED 0.18
Compound (SMILES): CCCn1c(=O)c2nc(-c3ccc(C(F)(F)F)cc3)[nH]c2n(CCC)c1=O
InChIKey: YZRKAEXFIHFKPM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 7.5 nM (pChEMBL 8.119999885559082)
Descriptors: MW 380.37, ALogP 3.39, HBA 5, HBD 1, PSA 72.68, QED 0.74
Compound (SMILES): CCOC(=O)C12CC1/C(=N\O)c1ccccc1O2
InChIKey: FXCTZFMSAHZQTR-KAMYIIQDSA-N
Target: Metabotropic glutamate receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q13255
Assay: Compound was tested for inhibition of glutamate-evoked (10 uM) [Ca2+] mobilization in mGluR1-alpha expressed-CHO cells.
Measurement: IC50 = 23000 nM (pChEMBL 4.639999866485596)
Descriptors: MW 247.25, ALogP 1.58, HBA 5, HBD 1, PSA 68.12, QED 0.49
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccsc1
InChIKey: DFFXDKRXIFQUQA-XAEBCRAKSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand at a concentration of 4000 nM
Measurement: IC50 > 4000 nM (pChEMBL 5.3979997634887695)
Descriptors: MW 597.66, ALogP 6, HBA 5, HBD 0, PSA 63.68, QED 0.3
Compound (SMILES): OC(Cc1cccc2ccccc12)CN1CCC(c2ccccc2)CC1
InChIKey: KDLBQFMXFIWETI-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 345.49, ALogP 4.62, HBA 2, HBD 1, PSA 23.47, QED 0.73
Compound (SMILES): O=C(COc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(c1ccc(F)cc1)C1CCNCC1
InChIKey: KHZGJOOZZRYILL-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 316.23 nM (pChEMBL 6.5)
Descriptors: MW 464.38, ALogP 5.03, HBA 3, HBD 1, PSA 41.57, QED 0.63
Compound (SMILES): COc1cccc(CC(O)CN2CCC(c3ccccc3)CC2)c1
InChIKey: ZYKJYXDJZODBAK-UHFFFAOYSA-N
Target: Vesicular acetylcholine transporter (SINGLE PROTEIN), Torpedo californica
UniProt: P81721
Assay: Displacement of [3H]vesamicol from Vesamicol receptor of Torpedo californica
Measurement: IC50 = 115 nM (pChEMBL 6.940000057220459)
Descriptors: MW 325.45, ALogP 3.48, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): O=C(CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)N(Cc1ccc(F)cc1)C1CCNCC1
InChIKey: WCRJVNAJGCBJAA-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity at human Tachykinin receptor 1 expressed in CHO cells by [3H]-substance P displacement.
Measurement: IC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 476.44, ALogP 5.58, HBA 2, HBD 1, PSA 32.34, QED 0.55
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCCC3)C2)cc1
InChIKey: PMQKCWAUARTKGJ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 370.49, ALogP 5.49, HBA 2, HBD 0, PSA 34.14, QED 0.72
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(F)cc3)CC3(CCC3)C2)cc1
InChIKey: WSMKPFRGAQKKFX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: In vitro inhibitory activity against constitutive form of human recombinant Prostaglandin G/H synthase 1
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 356.46, ALogP 5.1, HBA 2, HBD 0, PSA 34.14, QED 0.77
Compound (SMILES): CS(=O)(=O)c1ccc(C2=C(c3ccc(Cl)cc3)CC3(CC3)C2)cc1
InChIKey: BEAMWMXOENPANF-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P35354
Assay: Inhibitory activity against prostaglandin G/H synthase 2 (COX-2).
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 358.89, ALogP 5.23, HBA 2, HBD 0, PSA 34.14, QED 0.75
Compound (SMILES): O=C(O)c1ccc(C(=O)O)nc1
InChIKey: LVPMIMZXDYBCDF-UHFFFAOYSA-N
Target: Prolyl 4-hydroxylase subunit alpha-1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P54001
Assay: Compound was evaluated for the inhibition of prolyl 4-hydroxylase
Measurement: IC50 = 5180 nM (pChEMBL 5.289999961853027)
Descriptors: MW 167.12, ALogP 0.48, HBA 3, HBD 2, PSA 87.49, QED 0.67
Compound (SMILES): NC(C(=O)O)c1cccc(O)c1
InChIKey: DQLYTFPAEVJTFM-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Agonist potency against cloned metabotropic glutamate receptor 5
Measurement: Ki = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 167.16, ALogP 0.48, HBA 3, HBD 3, PSA 83.55, QED 0.6
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cnc2ccccc2c1
InChIKey: GHKWAWUDHGXUPP-GXIPDCQLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Binding affinity towards human CCR5 receptor in Chinese hamster ovary (CHO) cells using [125I]-MIP-1 alpha as radioligand
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 642.67, ALogP 6.49, HBA 5, HBD 0, PSA 76.57, QED 0.21
Compound (SMILES): CN(C[C@@H](CCN1CCC2(CC1)C[S+]([O-])c1ccccc12)c1ccc(Cl)c(Cl)c1)S(=O)(=O)c1cccc2cccnc12
InChIKey: SHRJWZUAWVEGAF-GXIPDCQLSA-N
Target: C-C chemokine receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P51681
Assay: Antagonist activity at Homo sapiens (human) CCR5 receptor
Measurement: IC50 = 13995.87 nM (pChEMBL 4.849999904632568)
Descriptors: MW 642.67, ALogP 6.49, HBA 5, HBD 0, PSA 76.57, QED 0.21
Compound (SMILES): CCN(C(=O)c1cccc(C(=O)O)n1)C1CC(C)S(=O)(=O)c2sc(S(N)(=O)=O)cc21
InChIKey: SBIXHTFAGXPOBZ-UHFFFAOYSA-N
Target: Carbonic anhydrase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00915
Assay: Inhibitory activity against human cloned carbonic anhydrase isozyme I (hCA I, cytosolic form).
Measurement: Ki = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 473.55, ALogP 1.26, HBA 8, HBD 2, PSA 164.8, QED 0.65
Compound (SMILES): C=CCn1c(-c2ccc(C(F)(F)F)cc2)nc2c1c(=O)n(CCC)c(=O)n2CCC
InChIKey: WDORAYWKTFXXBP-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 420.44, ALogP 4.05, HBA 6, HBD 0, PSA 61.82, QED 0.54
Compound (SMILES): C=CCn1c(=O)c2c(nc(-c3ccccc3)n2CC=C)n(C)c1=O
InChIKey: FUBHRVDPCGNSSD-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity for adenosine A1 receptor from rat brain membranes using [3H]PIA as radioligand
Measurement: Ki = 660 nM (pChEMBL 6.179999828338623)
Descriptors: MW 322.37, ALogP 1.94, HBA 6, HBD 0, PSA 61.82, QED 0.67
Compound (SMILES): O=C(NC1CNCCC[C@H]1OC(=O)c1cc(O)c(C(=O)c2ccccc2O)c(O)c1)c1ccc(O)cc1
InChIKey: SDXJATDGAWWJQA-LEQGEALCSA-N
Target: Protein kinase C alpha type (SINGLE PROTEIN), Homo sapiens
UniProt: P17252
Assay: Inhibition of partially purified recombinant human calcium sensitive protein kinase C alpha
Measurement: IC50 = 97000 nM (pChEMBL 4.010000228881836)
Descriptors: MW 506.51, ALogP 2.45, HBA 9, HBD 6, PSA 165.42, QED 0.22