lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cn1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c2ccccc21
InChIKey: NPDQVMSMJHIPDQ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P09467
Assay: Inhibition of FBPase in human liver using fructose-2,6phosphate as a substrate
Measurement: IC50 = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 415.29, ALogP 2.91, HBA 6, HBD 2, PSA 93.09, QED 0.69
Compound (SMILES): COc1cccc2c(S(=O)(=O)NC(=O)Nc3ncc(Br)s3)cn(C)c12
InChIKey: UYENKFIAVMJNOD-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 445.32, ALogP 2.92, HBA 7, HBD 2, PSA 102.32, QED 0.64
Compound (SMILES): Cn1cc(S(=O)(=O)NC(=O)Nc2ncc(Br)s2)c2cccc(OCCO)c21
InChIKey: DVSJWUQOJNQBRA-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 6300 nM (pChEMBL 5.199999809265137)
Descriptors: MW 475.35, ALogP 2.28, HBA 8, HBD 3, PSA 122.55, QED 0.5
Compound (SMILES): Cc1nc(NC(=O)NS(=O)(=O)c2cccc(OC(F)F)c2)sc1Br
InChIKey: DXBZEWFGCOOOEV-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 14000 nM (pChEMBL 4.849999904632568)
Descriptors: MW 442.26, ALogP 3.33, HBA 6, HBD 2, PSA 97.39, QED 0.74
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2ncc(SC)s2)cc1C
InChIKey: UMTVKAYORCMVTN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 407.56, ALogP 2.93, HBA 8, HBD 2, PSA 97.39, QED 0.69
Compound (SMILES): OB(O)c1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: XIWHJAWGWMCWOS-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 > 20000 nM (pChEMBL 4.698999881744385)
Descriptors: MW 341.18
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)c(Cl)c1
InChIKey: GWQOJNLUSACQPH-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 347.81, ALogP 5.1, HBA 3, HBD 3, PSA 60.94, QED 0.45
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1Br
InChIKey: YQBFPAVJHLRXBA-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 = 5000 nM (pChEMBL 5.300000190734863)
Descriptors: MW 392.26, ALogP 5.21, HBA 3, HBD 3, PSA 60.94, QED 0.42
Compound (SMILES): OCc1ccc(C2Nc3ccccc3-c3ccnc4[nH]cc2c34)cc1
InChIKey: NIBBSZDCZSIRFX-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 327.39, ALogP 4.24, HBA 3, HBD 3, PSA 60.94, QED 0.52
Compound (SMILES): Cc1ccc2[nH]c3c(c2c1)CCN(C(=O)CCN)C3c1cccc(O)c1
InChIKey: FFVMXSODOAJZHO-UHFFFAOYSA-N
Target: Kinesin-like protein KIF11 (SINGLE PROTEIN), Homo sapiens
UniProt: P52732
Assay: Inhibition of EG5 after 2 hrs
Measurement: IC50 = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 349.43, ALogP 3, HBA 3, HBD 3, PSA 82.35, QED 0.68
Compound (SMILES): Nc1nc2ccnc(-c3c[nH]c4ccccc34)c2[nH]1
InChIKey: VDQPKRPHLSTBEH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11309
Assay: Inhibition of human recombinant PIM1 using [gamma-32P] ATP after 30 mins by scintillation counting
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 249.28, ALogP 2.69, HBA 3, HBD 3, PSA 83.38, QED 0.48
Compound (SMILES): Cc1ccc(CN2CCC(n3cnc4c(N5CCOCC5)nc(-c5cncc(O)c5)nc43)CC2)cc1
InChIKey: CQIAVDKVGABVRK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 204 nM (pChEMBL 6.690000057220459)
Descriptors: MW 485.59, ALogP 3.58, HBA 9, HBD 1, PSA 92.43, QED 0.46
Compound (SMILES): Oc1cncc(-c2nc(N3CCOCC3)c3ncn(C4CCN(Cc5ccc(F)nc5)CC4)c3n2)c1
InChIKey: XRNPOAWCERFOHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P48736
Assay: Inhibition of PI3Kgamma
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 490.54, ALogP 2.8, HBA 10, HBD 1, PSA 105.32, QED 0.42
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccc(F)c(F)c2)C1
InChIKey: SECCKSZTLDLXCD-SLSDLSHTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 16.6 nM (pChEMBL 7.78000020980835)
Descriptors: MW 524.65, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(Cl)ccc2F)C1
InChIKey: UJALBVDJQHXXIB-JLRUASKGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 541.11, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): O=C(NCC1CCCCC1)c1cc([N+](=O)[O-])ccc1Cl
InChIKey: LCNIUAKKOQHIJA-UHFFFAOYSA-N
Target: Fatty acid synthase (SINGLE PROTEIN), Homo sapiens
UniProt: P49327
Assay: PubChem BioAssay. Dose response confirmation of small molecule inhibitors of the thioesterase domain of fatty acid synthase via a kinetic, fluorescence intensity assay. (Class of assay: confirmatory) 
Measurement: IC50  9770 nM (pChEMBL 5.010000228881836)
Descriptors: MW 296.75, ALogP 3.56, HBA 3, HBD 1, PSA 72.24, QED 0.68
Compound (SMILES): COCCc1sc(S(=O)(=O)NC(=O)Nc2nc(C)c(SC)s2)cc1C
InChIKey: LEQXJKNARKRTBG-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 421.59, ALogP 3.24, HBA 8, HBD 2, PSA 97.39, QED 0.67
Compound (SMILES): CSc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C
InChIKey: DWNWDKRMRCFDSY-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 407.56, ALogP 2.59, HBA 8, HBD 3, PSA 108.39, QED 0.64
Compound (SMILES): CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)sc1SC
InChIKey: GOMWXNSWFQGART-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 5300 nM (pChEMBL 5.28000020980835)
Descriptors: MW 421.59, ALogP 2.84, HBA 8, HBD 3, PSA 108.39, QED 0.59
Compound (SMILES): CCc1nc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)sc1OC
InChIKey: RDOOMXMPQGODOC-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 9200 nM (pChEMBL 5.039999961853027)
Descriptors: MW 405.52, ALogP 2.13, HBA 8, HBD 3, PSA 117.62, QED 0.65
Compound (SMILES): CCc1sc(NC(=O)NS(=O)(=O)c2cc(C)c(CCO)s2)nc1C
InChIKey: CKPJEUJAVPSMCJ-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 8100 nM (pChEMBL 5.090000152587891)
Descriptors: MW 389.52, ALogP 2.43, HBA 7, HBD 3, PSA 108.39, QED 0.7
Compound (SMILES): CN1CCc2c(c3ccccc3n2/C=C\c2ccccc2)C1
InChIKey: ZLTIDZRETNUAHX-KAMYIIQDSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 33 nM (pChEMBL 7.480000019073486)
Descriptors: MW 288.39, ALogP 4.26, HBA 2, HBD 0, PSA 8.17, QED 0.68
Compound (SMILES): CN1CCC2C(C1)c1ccccc1N2/C=C/c1ccccc1
InChIKey: IESQFAFNQAYROM-SDNWHVSQSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 290.41, ALogP 3.97, HBA 2, HBD 0, PSA 6.48, QED 0.83
Compound (SMILES): Cc1ccc2c(c1)c1c(n2/C=C\c2ccccc2)CCN(C)C1
InChIKey: XQDRWCFJBHLWPR-RAXLEYEMSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]Lysergic acid from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 0.6166 nM (pChEMBL 9.210000038146973)
Descriptors: MW 302.42, ALogP 4.57, HBA 2, HBD 0, PSA 8.17, QED 0.67
Compound (SMILES): Cc1c(Cc2ccccc2)c(=O)oc2cc(O)ccc12
InChIKey: IDFOCEQDKOOOER-UHFFFAOYSA-N
Target: 17-beta-hydroxysteroid dehydrogenase type 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P37058
Assay: Inhibition of human 17beta-HSD3 expressed in HeLa cells
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 266.3, ALogP 3.4, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): O=c1oc2cc(O)ccc2c(C(F)(F)F)c1Cc1ccccc1
InChIKey: BBWVBLPWIQCZOJ-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR by reporter gene assay
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 320.27, ALogP 4.11, HBA 3, HBD 1, PSA 50.44, QED 0.72
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2F)C1
InChIKey: RGGVWKWVEPJIBC-TYBLODHISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 3.4 nM (pChEMBL 8.470000267028809)
Descriptors: MW 541.11, ALogP 4.87, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cc(F)ccc2F)C1
InChIKey: AZZOFJHLRJZQPM-JLRUASKGSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 524.65, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2F)C1
InChIKey: MISUMYVYIHPYKD-TYBLODHISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 6.2 nM (pChEMBL 8.210000038146973)
Descriptors: MW 524.65, ALogP 4.36, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: MXMABCVCSRDSMR-BPGUCPLFSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 6.31 nM (pChEMBL 8.199999809265137)
Descriptors: MW 503.46, ALogP 6.08, HBA 2, HBD 1, PSA 35.58, QED 0.5
Compound (SMILES): Cc1cc(S(=O)(=O)NC(=O)Nc2nc(C)c(C(F)(F)F)s2)sc1CCO
InChIKey: ZKVIJKYNMDZJOU-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 429.47, ALogP 2.89, HBA 7, HBD 3, PSA 108.39, QED 0.68
Compound (SMILES): COc1ccc(Cl)c2sc(NC(=O)NS(=O)(=O)c3cc(C)c(CCO)s3)nc12
InChIKey: LPRLYQWKGUIHQN-UHFFFAOYSA-N
Target: Fructose-1,6-bisphosphatase 1 (SINGLE PROTEIN), Mus musculus
UniProt: Q9QXD6
Assay: Inhibition of FBPase in mouse liver
Measurement: EC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 461.97, ALogP 3.37, HBA 8, HBD 3, PSA 117.62, QED 0.52
Compound (SMILES): O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCC(n2cccc2)CC1
InChIKey: VWASPBPUXCRHTH-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P80299
Assay: Inhibition of rat soluble epoxide hydrolase
Measurement: IC50 = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 353.34, ALogP 4.26, HBA 3, HBD 1, PSA 46.5, QED 0.9
Compound (SMILES): NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)[nH]c(C(=O)c2c(F)cccc2F)c1N
InChIKey: HNWZKSBXLQWJOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Inhibition of Csk
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 433.41, ALogP 4.66, HBA 4, HBD 3, PSA 111.2, QED 0.38
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)c(F)c1
InChIKey: IROWCEJAOYOCFJ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 332.34, ALogP 3.98, HBA 4, HBD 3, PSA 73.83, QED 0.49
Compound (SMILES): CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
InChIKey: QQQBTMKFQZSGIO-AFESJLNVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 18 nM (pChEMBL 7.75)
Descriptors: MW 520.69, ALogP 4.61, HBA 5, HBD 3, PSA 91.93, QED 0.35
Compound (SMILES): CCNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: SSLDDKUPAOUXLL-AFESJLNVSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 7.7 nM (pChEMBL 8.109999656677246)
Descriptors: MW 537.15, ALogP 5.12, HBA 5, HBD 3, PSA 91.93, QED 0.32
Compound (SMILES): COC(=O)NCCO[C@@H](c1cccc(F)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: PZCYFIHOVJAVDW-NHTMILBNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 492.64, ALogP 3.96, HBA 5, HBD 3, PSA 105.92, QED 0.43
Compound (SMILES): COc1ccc(Cn2cc(C(=O)O)c(=O)c3ccccc32)cc1
InChIKey: BZBBTGCKPRSPGF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Allosteric modulation of human muscarinic M1 acetylcholine receptor expressed CHO cells assessed as intracellular calcium mobilization after 1 hr by Fluo-4-AM based fluorescence assay
Measurement: EC50 = 128.82 nM (pChEMBL 6.889999866485596)
Descriptors: MW 309.32, ALogP 2.76, HBA 4, HBD 1, PSA 68.53, QED 0.8
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCC=CC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: QVYPWFFWLVUYKN-FOIFJWKZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.5012 nM (pChEMBL 9.300000190734863)
Descriptors: MW 515.47, ALogP 6.24, HBA 2, HBD 1, PSA 35.58, QED 0.38
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCCC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: ZXVNENVDUDZJOX-FOIFJWKZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 1.259 nM (pChEMBL 8.899999618530273)
Descriptors: MW 517.49, ALogP 6.47, HBA 2, HBD 1, PSA 35.58, QED 0.46
Compound (SMILES): Oc1ccc(C2Nc3ccccc3-c3ncnc4[nH]cc2c34)cc1F
InChIKey: OSIJBHLNHYZDAT-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 332.34, ALogP 3.98, HBA 4, HBD 3, PSA 73.83, QED 0.49
Compound (SMILES): Oc1ccc(C2=Nc3ccccc3-c3ncnc4[nH]cc2c34)c(Cl)c1
InChIKey: NXGKHHZHGCQDFN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase JAK2 (SINGLE PROTEIN), Homo sapiens
UniProt: O60674
Assay: Inhibition of JAK2 in granulocyte macrophage colony stimulating factor-stimulated human TF1 cells assessed as phosphorylation of STAT5
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 346.78, ALogP 4.47, HBA 4, HBD 2, PSA 74.16, QED 0.47
Compound (SMILES): COC(=O)NCCO[C@@H](c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CN)CC2CCCCC2)C1
InChIKey: UDBBEGCXNKSBEV-NHTMILBNSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 509.09, ALogP 4.47, HBA 5, HBD 3, PSA 105.92, QED 0.4
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2ccccc2)C1
InChIKey: KMSVWMVTLQDFRV-DSITVLBTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 2.9 nM (pChEMBL 8.539999961853027)
Descriptors: MW 488.67, ALogP 4.08, HBA 5, HBD 3, PSA 91.93, QED 0.41
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(C)c2)C1
InChIKey: YRGVHLWOKUTLHV-ZNZIZOMTSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 502.7, ALogP 4.39, HBA 5, HBD 3, PSA 91.93, QED 0.39
Compound (SMILES): Cc1cc(F)ccc1[C@H]1CNCCN1C(=O)N1CCCNC1c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: NUPNDTJATGHILB-VQCQRNETSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [3H]substance P from human NK1 receptor expressed in CHO cells
Measurement: Ki = 0.7943 nM (pChEMBL 9.100000381469727)
Descriptors: MW 518.48, ALogP 5.23, HBA 3, HBD 2, PSA 47.61, QED 0.54
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: IBUHDDLETPJVGP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO cells
Measurement: Ki = 0.2512 nM (pChEMBL 9.600000381469727)
Descriptors: MW 304.44, ALogP 4.18, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIKey: KRPHBUMURAALTO-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Displacement of [3H]Lysergic acid from human recombinant 5HT6 receptor expressed in human HeLa cells
Measurement: Ki = 2.399 nM (pChEMBL 8.619999885559082)
Descriptors: MW 318.46, ALogP 4.49, HBA 2, HBD 0, PSA 8.17, QED 0.69
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(F)cc2)CCN(C)C1
InChIKey: ITLPFSDCSSQVPC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 977 nM (pChEMBL 6.010000228881836)
Descriptors: MW 322.43, ALogP 4.32, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C(F)(F)F)cc2)CCN(C)C1
InChIKey: FCDNLGMRDAOTCR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 4070 nM (pChEMBL 5.389999866485596)
Descriptors: MW 372.43, ALogP 5.2, HBA 2, HBD 0, PSA 8.17, QED 0.61
Compound (SMILES): Cc1cccc(SCc2cc(=O)oc3cc(O)ccc23)n1
InChIKey: DCLGJKYZQBEHEE-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Antagonist activity at AR by reporter gene assay
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 299.35, ALogP 3.49, HBA 5, HBD 1, PSA 63.33, QED 0.59
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(F)c2)C1
InChIKey: XAAODCDZXIITSC-VJTSUQJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 506.66, ALogP 4.22, HBA 5, HBD 3, PSA 91.93, QED 0.39
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@H](OCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: JQRFWBUMHAMLAJ-VJTSUQJLSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 0.82 nM (pChEMBL 9.09000015258789)
Descriptors: MW 523.12, ALogP 4.73, HBA 5, HBD 3, PSA 91.93, QED 0.37
Compound (SMILES): CCOC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: JZUJHAROVBBJDH-DOBADDLBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 551.17, ALogP 5.03, HBA 5, HBD 4, PSA 102.93, QED 0.27
Compound (SMILES): CC(=C\c1ccc(Cl)cc1)/C(C)=N/O
InChIKey: MHTJEUOFLVQMCL-NJHPPEEMSA-N
Target: Transient receptor potential cation channel subfamily A member 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O75762
Assay: Antagonist activity at human TRPA1 expressed in human IMR90 cells assessed as inhibition of acrolein-induced calcium influx after 40 mins by fluorescence analysis
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 209.68, ALogP 3.59, HBA 2, HBD 1, PSA 32.59, QED 0.45
Compound (SMILES): COc1ccc(CCn2c3c(c4cc(C)ccc42)CN(C)CC3)cc1
InChIKey: IJQSFAYWVZPICY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 666 nM (pChEMBL 6.179999828338623)
Descriptors: MW 334.46, ALogP 4.19, HBA 3, HBD 0, PSA 17.4, QED 0.71
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccccc2)C1
InChIKey: IWEWIZBBORJKBV-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Antagonist activity at histamine H1 receptor in human SK-N-SH cells assessed as histamine-induced maximum intracellular calcium spike at phase 1 treated 10 to 15 seconds before histamine challenge
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 308.4, ALogP 4.01, HBA 2, HBD 0, PSA 8.17, QED 0.71
Compound (SMILES): Cc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cc1
InChIKey: AVZFSLTZULXZCC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 2270 nM (pChEMBL 5.639999866485596)
Descriptors: MW 322.43, ALogP 4.32, HBA 2, HBD 0, PSA 8.17, QED 0.7
Compound (SMILES): CN1CCc2c(c3cc(F)ccc3n2CCc2ccc(C(F)(F)F)cc2)C1
InChIKey: JVPBPESGJIUWIZ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 20700 nM (pChEMBL 4.679999828338623)
Descriptors: MW 376.4, ALogP 5.03, HBA 2, HBD 0, PSA 8.17, QED 0.58
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2Cc1cccc(F)c1
InChIKey: DUZFRLZTNIIHKJ-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 283.35, ALogP 2.09, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): OC12C3C4CC5C6C4C1C6C(C53)N2CCc1cccc(F)c1
InChIKey: FYGREZKTJIXWIH-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: Binding affinity to DAT
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 297.37, ALogP 2.13, HBA 2, HBD 1, PSA 23.47, QED 0.92
Compound (SMILES): N#CCc1c(C(=O)NN2CCCCC2)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIKey: KBSBQWJUWFMCBI-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Inverse agonist activity at human CB1 receptor expressed in CHO-K1 cells by GTPgammaS binding assay
Measurement: IC50 = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 454.36, ALogP 5.04, HBA 5, HBD 1, PSA 73.95, QED 0.59
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)OC)c2cccc(Cl)c2)C1
InChIKey: WLSZRWKNFJAKEI-FKIGELJASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 3.7 nM (pChEMBL 8.430000305175781)
Descriptors: MW 537.15, ALogP 4.64, HBA 5, HBD 4, PSA 102.93, QED 0.31
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNS(N)(=O)=O)c2cccc(Cl)c2)C1
InChIKey: LHMKYOPUANARSY-KTIWRFAQSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 297 nM (pChEMBL 6.53000020980835)
Descriptors: MW 558.19, ALogP 3.08, HBA 5, HBD 5, PSA 136.79, QED 0.25
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3ccccc3)CC2)cn1
InChIKey: HINKMWDUWUDTBD-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 127 nM (pChEMBL 6.900000095367432)
Descriptors: MW 365.44, ALogP 3.03, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3ccccc3C)CC2)cn1
InChIKey: FEZPTHLPTMCLCG-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 21.6 nM (pChEMBL 7.670000076293945)
Descriptors: MW 379.46, ALogP 3.34, HBA 7, HBD 0, PSA 65.3, QED 0.68
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3ccc(F)cc3C)CC2)cn1
InChIKey: TXUAASRHJQYVLZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 111 nM (pChEMBL 6.960000038146973)
Descriptors: MW 397.45, ALogP 3.47, HBA 7, HBD 0, PSA 65.3, QED 0.66
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3cccc(F)c3C)CC2)cn1
InChIKey: KZDSDTSFANKUON-UHFFFAOYSA-N
Target: Vasopressin V2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P30518
Assay: Antagonist activity at human cloned vasopressin V2 receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 397.45, ALogP 3.47, HBA 7, HBD 0, PSA 65.3, QED 0.66
Compound (SMILES): N#Cc1ccc(-c2ccc(OCCCCC(=O)NO)cc2)cc1
InChIKey: AJPODVJJWNQXJU-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Binding affinity to stromelysin-1 catalytic domain expressed in Escherichia coli BL21 (DE3) by isothermal titration colorimetry
Measurement: Kd = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 310.35, ALogP 3.28, HBA 4, HBD 2, PSA 82.35, QED 0.47
Compound (SMILES): COc1ccc(CCn2c3c(c4cc(F)ccc42)CN(C)CC3)cc1
InChIKey: PWXLJFASAVPIDI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 2350 nM (pChEMBL 5.630000114440918)
Descriptors: MW 338.43, ALogP 4.02, HBA 3, HBD 0, PSA 17.4, QED 0.71
Compound (SMILES): CN1CCc2c(c3cc(C(F)(F)F)ccc3n2CCc2ccccc2)C1
InChIKey: VGJCKVYMMJXTIH-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 974 nM (pChEMBL 6.010000228881836)
Descriptors: MW 358.41, ALogP 4.89, HBA 2, HBD 0, PSA 8.17, QED 0.65
Compound (SMILES): COc1ccc2c(c1)c1c(n2CCc2ccccc2)CCN(C)C1
InChIKey: JGJNEIOIBJGSFV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Antagonist activity at human recombinant 5HT6 receptor expressed in HEK293 cells assessed as inhibition of serotonin-induced increase in intracellular cAMP level by cAMP-LANCE method
Measurement: IC50 = 1050 nM (pChEMBL 5.980000019073486)
Descriptors: MW 320.44, ALogP 3.88, HBA 3, HBD 0, PSA 17.4, QED 0.73
Compound (SMILES): Cc1ccc2c(c1)c1c(n2CCc2ccc(C)nc2)CCN(C)C1
InChIKey: JNODQFNWMXFMEV-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 2B (SINGLE PROTEIN), Homo sapiens
UniProt: Q13224
Assay: Displacement of [3H]ifenprodyl from NMDA receptor NR2B subunit (unknown origin)
Measurement: IC50 = 82400 nM (pChEMBL 4.079999923706055)
Descriptors: MW 319.45, ALogP 3.88, HBA 3, HBD 0, PSA 21.06, QED 0.73
Compound (SMILES): Fc1cccc(CNC23OC4C5C6CC(C7C6C4C72)C53)c1
InChIKey: BKYSPAJPVPEZOE-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Binding affinity to sigma 1 receptor
Measurement: Ki = 2280 nM (pChEMBL 5.639999866485596)
Descriptors: MW 283.35, ALogP 2.4, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): Fc1cccc(CCNC23OC4C5C6CC(C7C6C4C72)C53)c1
InChIKey: CWYDYWFZPBTTIM-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Binding affinity to Alpha2C adrenoceptor receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 297.37, ALogP 2.44, HBA 2, HBD 1, PSA 21.26, QED 0.92
Compound (SMILES): CCCn1cnc(C[C@H](OCCN)C(=O)O)c1
InChIKey: JAMWMFGAEKLEEJ-JTQLQIEISA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 241.29, ALogP 0.26, HBA 5, HBD 2, PSA 90.37, QED 0.68
Compound (SMILES): NCCO[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)O
InChIKey: LVCATUGNENEDGZ-ZDUSSCGKSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 275.31, ALogP 0.84, HBA 5, HBD 2, PSA 90.37, QED 0.78
Compound (SMILES): CC(C)(C)c1ccc(-n2cnc(C[C@H](OCCN)C(=O)O)c2)cc1
InChIKey: JVLMBIHTJZKJHM-INIZCTEOSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 331.42, ALogP 2.14, HBA 5, HBD 2, PSA 90.37, QED 0.81
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)NC)c2cccc(Cl)c2)C1
InChIKey: KXQVLZNOBJEAOL-FKIGELJASA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 141 nM (pChEMBL 6.849999904632568)
Descriptors: MW 536.16, ALogP 4.22, HBA 4, HBD 5, PSA 105.73, QED 0.27
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(N)=O)c2cccc(Cl)c2)C1
InChIKey: XXQKRNVVWCJOMV-RWCIVJTCSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 522.13, ALogP 3.96, HBA 4, HBD 5, PSA 119.72, QED 0.28
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CCC(Oc3cc(F)cc(F)c3C)CC2)cn1
InChIKey: CGNRUWDZGYKKEN-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 175 nM (pChEMBL 6.760000228881836)
Descriptors: MW 415.44, ALogP 3.61, HBA 7, HBD 0, PSA 65.3, QED 0.63
Compound (SMILES): COCc1nnc(N2CCC(Oc3ccccc3C)CC2)n1-c1ccc(OC)nc1
InChIKey: HXIRLHUUEPTFOL-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 24.4 nM (pChEMBL 7.610000133514404)
Descriptors: MW 409.49, ALogP 3.17, HBA 8, HBD 0, PSA 74.53, QED 0.59
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccccc3)C2)cn1
InChIKey: WVFYHTPKCKLCDM-QGZVFWFLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 1840 nM (pChEMBL 5.739999771118164)
Descriptors: MW 351.41, ALogP 2.64, HBA 7, HBD 0, PSA 65.3, QED 0.7
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccccc3C)C2)cn1
InChIKey: XHLKHNZUBYHMGL-QGZVFWFLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 734 nM (pChEMBL 6.130000114440918)
Descriptors: MW 365.44, ALogP 2.95, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC[C@@H](Oc3ccc(F)cc3C)C2)cn1
InChIKey: WUWFMAPHIGQASK-QGZVFWFLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 941 nM (pChEMBL 6.03000020980835)
Descriptors: MW 383.43, ALogP 3.08, HBA 7, HBD 0, PSA 65.3, QED 0.67
Compound (SMILES): Oc1ccccc1C1=NNC(c2ccccc2O)C1
InChIKey: INFGLUYMRONKHY-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 254.29, ALogP 2.54, HBA 4, HBD 3, PSA 64.85, QED 0.77
Compound (SMILES): Oc1ccc(C2CC(c3ccccc3O)=NN2)cc1
InChIKey: RMOCLYAXEFWGCG-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19643
Assay: Inhibition of MAO-B in rat liver homogenate by spectrophotometry-based Holt method
Measurement: Ki = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 254.29, ALogP 2.54, HBA 4, HBD 3, PSA 64.85, QED 0.77
Compound (SMILES): NCCO[C@@H](Cc1cn(CCC2CCCCC2)cn1)C(=O)O
InChIKey: VAABNDTVXFVLFU-HNNXBMFYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 309.41, ALogP 1.82, HBA 5, HBD 2, PSA 90.37, QED 0.73
Compound (SMILES): CCCCn1cnc(CC(OCCN)C(=O)O)c1
InChIKey: OKKIGEKMWNYVMZ-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 255.32, ALogP 0.65, HBA 5, HBD 2, PSA 90.37, QED 0.68
Compound (SMILES): Cc1ccccc1-n1cnc(CC(OCCN)C(=O)O)c1
InChIKey: WUAXKGSLSYPFBN-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 2720 nM (pChEMBL 5.570000171661377)
Descriptors: MW 289.34, ALogP 1.15, HBA 5, HBD 2, PSA 90.37, QED 0.8
Compound (SMILES): C[C@H](CN)O[C@@H](Cc1cn(-c2ccccn2)cn1)C(=O)O
InChIKey: QOJWERXDJOWTNM-PWSUYJOCSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 265 nM (pChEMBL 6.579999923706055)
Descriptors: MW 290.32, ALogP 0.63, HBA 6, HBD 2, PSA 103.26, QED 0.77
Compound (SMILES): C[C@H](CN)O[C@@H](Cc1cn(-c2ccccc2)cn1)C(=O)O
InChIKey: MAWYISWEMHTKMO-RISCZKNCSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 289.34, ALogP 1.23, HBA 5, HBD 2, PSA 90.37, QED 0.8
Compound (SMILES): CCCn1cnc(CC(OCCNC)C(=O)O)c1
InChIKey: ZVHHWSNDCRFPAT-UHFFFAOYSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 255.32, ALogP 0.52, HBA 5, HBD 2, PSA 76.38, QED 0.63
Compound (SMILES): CCCn1cnc(C[C@@H](OCCN)C(=O)O)c1
InChIKey: JAMWMFGAEKLEEJ-SNVBAGLBSA-N
Target: Carboxypeptidase B (SINGLE PROTEIN), Homo sapiens
UniProt: P15086
Assay: Inhibition of human pancreatic carboxypeptidase B
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 241.29, ALogP 0.26, HBA 5, HBD 2, PSA 90.37, QED 0.68
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(=O)C2CC2)c2cccc(Cl)c2)C1
InChIKey: HPVVKNNRNANXAZ-JUFIIOIISA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 79 nM (pChEMBL 7.099999904632568)
Descriptors: MW 547.18, ALogP 4.81, HBA 4, HBD 4, PSA 93.7, QED 0.28
Compound (SMILES): CCC(=O)NCCC[C@@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)N[C@H](CNC)CC2CCCCC2)C1
InChIKey: NKSWZMBNAZQJQX-DOBADDLBSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 535.17, ALogP 4.81, HBA 4, HBD 4, PSA 93.7, QED 0.29
Compound (SMILES): Cc1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: ZDUOYBOFMKORCT-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 457.47, ALogP 6.42, HBA 4, HBD 0, PSA 56.26, QED 0.35
Compound (SMILES): COCc1nnc(N2CC[C@@H](Oc3ccccc3C)C2)n1-c1ccc(OC)nc1
InChIKey: JMGDUUQAXVYNKR-QGZVFWFLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 255 nM (pChEMBL 6.590000152587891)
Descriptors: MW 395.46, ALogP 2.78, HBA 8, HBD 0, PSA 74.53, QED 0.61
Compound (SMILES): COCc1nnc(N2CC[C@@H](Oc3ccc(F)cc3C)C2)n1-c1ccc(OC)nc1
InChIKey: PEQYLPNRGBWXGI-QGZVFWFLSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 586 nM (pChEMBL 6.230000019073486)
Descriptors: MW 413.45, ALogP 2.92, HBA 8, HBD 0, PSA 74.53, QED 0.59
Compound (SMILES): COCc1nnc(N2CC[C@@H](Oc3cc(F)cc(F)c3C)C2)n1-c1ccc(OC)nc1
InChIKey: IGNSUDMIGORDMP-MRXNPFEDSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 1000 nM (pChEMBL 6)
Descriptors: MW 431.44, ALogP 3.06, HBA 8, HBD 0, PSA 74.53, QED 0.57
Compound (SMILES): COCc1nnc(N2CC[C@H](Oc3ccccc3C)C2)n1-c1ccc(OC)nc1
InChIKey: JMGDUUQAXVYNKR-KRWDZBQOSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 522 nM (pChEMBL 6.28000020980835)
Descriptors: MW 395.46, ALogP 2.78, HBA 8, HBD 0, PSA 74.53, QED 0.61
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccccc3)C2)cn1
InChIKey: KAOZZDOSJCXQAS-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 337.38, ALogP 2.25, HBA 7, HBD 0, PSA 65.3, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: WARHZMCNVITGFR-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 432.41, ALogP 3.61, HBA 6, HBD 2, PSA 93.96, QED 0.66
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(C3=CCOCC3)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: HAGVHIKZYFOZND-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha by fluorescence polarization assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 464.42, ALogP 3.95, HBA 6, HBD 2, PSA 93.96, QED 0.54
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ccccc2)CC1
InChIKey: GNYKLFXXXBPLNY-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: IC50 = 5.1 nM (pChEMBL 8.289999961853027)
Descriptors: MW 379.29, ALogP 4.75, HBA 2, HBD 1, PSA 41.57, QED 0.83
Compound (SMILES): O=C(NCc1ccc(Cl)cc1Cl)N1CCC(Oc2ncccn2)CC1
InChIKey: UZEPPAOAIDTLTK-UHFFFAOYSA-N
Target: Bifunctional epoxide hydrolase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P34913
Assay: Inhibition of human soluble epoxide hydrolase in human HepG cells assessed as conversion of epoxyeicosatienoic acid to dihydroxyeicosatrienoic acid after 30 mins by ELISA
Measurement: IC50 = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 381.26, ALogP 3.54, HBA 4, HBD 1, PSA 67.35, QED 0.88
Compound (SMILES): CNC[C@H](CC1CCCCC1)NC(=O)N1CCC[C@@H]([C@@](O)(CCCNC(C)=O)c2cccc(Cl)c2)C1
InChIKey: PPGUIDOUTGLYCO-MAARLIENSA-N
Target: Renin (SINGLE PROTEIN), Homo sapiens
UniProt: P00797
Assay: Inhibition of human recombinant renin assessed as decrease in plasma renin activity by competitive radioimmunoassay in presence of human plasma
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 521.15, ALogP 4.42, HBA 4, HBD 4, PSA 93.7, QED 0.32
Compound (SMILES): CS(=O)(=O)c1cccc(Oc2cccc(-c3c(C(N)=O)cnc4c(C(F)(F)F)cccc34)c2)c1
InChIKey: DRRBJCNZGQGKSK-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Agonist activity at human LXRbeta ligand binding domain expressed in human HuH7 cells co-transfected with Gal4-DBD by transactivation assay
Measurement: EC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 486.47, ALogP 5.22, HBA 5, HBD 1, PSA 99.35, QED 0.42
Compound (SMILES): CNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: XRICXMCEEJORLW-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 367 nM (pChEMBL 6.429999828338623)
Descriptors: MW 500.5, ALogP 5.48, HBA 5, HBD 1, PSA 85.36, QED 0.39
Compound (SMILES): CCNC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: SNTQPMQPAACQAY-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 514.53, ALogP 5.87, HBA 5, HBD 1, PSA 85.36, QED 0.35
Compound (SMILES): CCOC(=O)c1cnc2c(C(F)(F)F)cccc2c1-c1cccc(Oc2cccc(S(C)(=O)=O)c2)c1
InChIKey: OWWNUAVAXAAAAM-UHFFFAOYSA-N
Target: Oxysterols receptor LXR-beta (SINGLE PROTEIN), Homo sapiens
UniProt: P55055
Assay: Displacement of [3H]TO901317 from human recombinant LXRbeta expressed in Escherichia coli by flashplate method
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 515.51, ALogP 6.29, HBA 6, HBD 0, PSA 82.56, QED 0.28
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccccc3Cl)C2)cn1
InChIKey: BKPNHETWBVUDLZ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 371.83, ALogP 2.9, HBA 7, HBD 0, PSA 65.3, QED 0.69
Compound (SMILES): COCc1nnc(N2CC(Oc3ccccc3Cl)C2)n1-c1ccc(OC)nc1
InChIKey: CRPOHCGFYLWZQB-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 1340 nM (pChEMBL 5.869999885559082)
Descriptors: MW 401.85, ALogP 2.74, HBA 8, HBD 0, PSA 74.53, QED 0.6
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1
InChIKey: MJXVEMJWXWSIKH-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 2430 nM (pChEMBL 5.610000133514404)
Descriptors: MW 389.82, ALogP 3.04, HBA 7, HBD 0, PSA 65.3, QED 0.67
Compound (SMILES): COc1ccc(-n2c(C)nnc2N2CC(Oc3ccc(F)cc3C)C2)cn1
InChIKey: YCUKNIRQPJXXQQ-UHFFFAOYSA-N
Target: Vasopressin V1a receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P37288
Assay: Antagonist activity at human cloned vasopressin V1a receptor by cell based beta lactamase assay
Measurement: Ki = 608 nM (pChEMBL 6.21999979019165)
Descriptors: MW 369.4, ALogP 2.69, HBA 7, HBD 0, PSA 65.3, QED 0.69