lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): COc1cccc2c1CCCC2CCC[N+]1(C)CCN(C2CCCCC2)CC1.[I-]
InChIKey: SCVKIQSWSKYGBR-UHFFFAOYSA-M
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 32 nM (pChEMBL 7.5)
Descriptors: MW 385.62, ALogP 4.99, HBA 2, HBD 0, PSA 12.47, QED 0.64
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCN(CCCC2CCCc3c(OC)cccc32)CC1
InChIKey: XBUZAXHMKYCWDI-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 470 nM (pChEMBL 6.329999923706055)
Descriptors: MW 490.73, ALogP 6.42, HBA 4, HBD 0, PSA 24.94, QED 0.38
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(OC(F)(F)F)cc4)cc32)c(=O)[nH]1
InChIKey: STJQTLCHUQJELE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 419.43, ALogP 4.77, HBA 5, HBD 1, PSA 58.22, QED 0.52
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(O)c(F)c4)cc32)c(=O)[nH]1
InChIKey: RDPIVXMVUFXNIS-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 369.42, ALogP 3.71, HBA 5, HBD 2, PSA 69.22, QED 0.58
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(N(C)C)cc4)cc32)c(=O)[nH]1
InChIKey: WQTAETIAWLTMKZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 378.5, ALogP 3.93, HBA 5, HBD 1, PSA 52.23, QED 0.58
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NOC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: XYTDRWRAFKROSX-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 454.44, ALogP -0.43, HBA 11, HBD 4, PSA 152.88, QED 0.3
Compound (SMILES): CNCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: QQWAYVLBNKWVHL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 153 nM (pChEMBL 6.820000171661377)
Descriptors: MW 279.75, ALogP 2.51, HBA 4, HBD 2, PSA 57.78, QED 0.76
Compound (SMILES): CN(C)CC#Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: BXADXKNHUSVYFU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 99 nM (pChEMBL 7)
Descriptors: MW 340.45, ALogP 2.11, HBA 5, HBD 1, PSA 52.23, QED 0.74
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(C#CCCCCN4CCCCC4)cc32)c(=O)[nH]1
InChIKey: KEGTZWAXCSFQBQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 23 nM (pChEMBL 7.639999866485596)
Descriptors: MW 422.6, ALogP 4.21, HBA 5, HBD 1, PSA 52.23, QED 0.48
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cncnc4)cc32)c(=O)[nH]1
InChIKey: RRHKBGWLQRCEFH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 337.41, ALogP 2.66, HBA 6, HBD 1, PSA 74.77, QED 0.62
Compound (SMILES): COc1cccc2c1CCCC2CCCNCC(=O)NC1CCCCC1
InChIKey: FPZFBYULDIDYBF-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 1230 nM (pChEMBL 5.909999847412109)
Descriptors: MW 358.53, ALogP 3.93, HBA 3, HBD 2, PSA 50.36, QED 0.69
Compound (SMILES): O=c1[nH]c(CNc2ccc(O)cc2)nc2c1sc1ccc(Cl)cc12
InChIKey: ZTLCMRDEIUMTAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 357.82, ALogP 4.11, HBA 5, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccccc4)cc32)c(=O)[nH]1
InChIKey: KSFKMCQSTBWUED-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 335.43, ALogP 3.87, HBA 4, HBD 1, PSA 48.99, QED 0.62
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(N4CCCC4)cc32)c(=O)[nH]1
InChIKey: MACWFODIYDAOMY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 328.44, ALogP 2.8, HBA 5, HBD 1, PSA 52.23, QED 0.8
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NCc4ccc(I)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIKey: BGSWSYNOZJKVDX-PFHKOEEOSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: Validation of Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 544.74, ALogP 1.06, HBA 9, HBD 4, PSA 134.42, QED 0.28
Compound (SMILES): C1CCC(N2CCNCC2)CC1
InChIKey: XPDSXKIDJNKIQY-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 168.28, ALogP 1.22, HBA 2, HBD 1, PSA 15.27, QED 0.63
Compound (SMILES): CC(=O)N1CCN(C2CCCCC2)CC1
InChIKey: HOHAKIGCFPDJJI-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 210.32, ALogP 1.48, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): CC(c1ccccc1)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: LMKPQMOEIJCWGT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 109 nM (pChEMBL 6.960000038146973)
Descriptors: MW 363.49, ALogP 4.35, HBA 4, HBD 1, PSA 48.99, QED 0.59
Compound (SMILES): N#Cc1ccc(-c2ccc3sc4c(=O)[nH]c(CN5CC[C@H](O)C5)nc4c3c2)cc1
InChIKey: ODOJDGPBPYYKKL-INIZCTEOSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 402.48, ALogP 3.24, HBA 6, HBD 2, PSA 93.01, QED 0.55
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(N4CCCCC4)cc32)c(=O)[nH]1
InChIKey: MITSRVMYKFVRJP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 342.47, ALogP 3.19, HBA 5, HBD 1, PSA 52.23, QED 0.79
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(OCCCN)cc4)cc32)c(=O)[nH]1
InChIKey: OKUXRVPIXCSROX-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 408.53, ALogP 3.59, HBA 6, HBD 2, PSA 84.24, QED 0.46
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(/C=C/C3CC3)cc12
InChIKey: OLLSIGPBXQELDV-XGACYXMMSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 367.47, ALogP 3.13, HBA 5, HBD 2, PSA 69.22, QED 0.74
Compound (SMILES): CCN1CCN(C2CCCCC2)CC1
InChIKey: LZUHHDDJFZHXAN-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 64.4 nM (pChEMBL 7.190000057220459)
Descriptors: MW 196.34, ALogP 1.96, HBA 2, HBD 0, PSA 6.48, QED 0.67
Compound (SMILES): CC(=O)N1CCN(C)CC1
InChIKey: YSDBJKNOEWSFGA-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 142.2, ALogP -0.22, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): C1CCC(N2CCN(C3CCCCC3)CC2)CC1
InChIKey: PMKYZLGUIDMJBM-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 250.43, ALogP 3.27, HBA 2, HBD 0, PSA 6.48, QED 0.74
Compound (SMILES): O=C(C1CCCCC1)N1CCN(C2CCCCC2)CC1
InChIKey: MAEICGOAHFFMEL-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 278.44, ALogP 3.04, HBA 2, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccc(F)c4)cc32)c(=O)[nH]1
InChIKey: QNIVGJHTGPNPHG-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 353.42, ALogP 4.01, HBA 4, HBD 1, PSA 48.99, QED 0.61
Compound (SMILES): O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Br)cc12
InChIKey: SLGWCOFFSAFFES-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 402.27, ALogP 4.22, HBA 5, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): O=c1[nH]c(CNCCc2ccccc2)nc2c1sc1ccc(Br)cc12
InChIKey: GQYGJJRBTBCMJJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 414.33, ALogP 4.23, HBA 4, HBD 2, PSA 57.78, QED 0.48
Compound (SMILES): O=c1[nH]cnc2c1sc1c(Cl)ccc(Cl)c12
InChIKey: DJUSDFVEBBYFFL-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 164.2 nM (pChEMBL 6.789999961853027)
Descriptors: MW 271.13, ALogP 3.44, HBA 3, HBD 1, PSA 45.75, QED 0.68
Compound (SMILES): C1CCC(CCCN2CCN(C3CCCCC3)CC2)CC1
InChIKey: SRTZUPKPXXWLQI-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 4.7 nM (pChEMBL 8.329999923706055)
Descriptors: MW 292.51, ALogP 4.3, HBA 2, HBD 0, PSA 6.48, QED 0.75
Compound (SMILES): Cc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: ZWYZINVJGGIDLR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 1140 nM (pChEMBL 5.940000057220459)
Descriptors: MW 250.71, ALogP 3.1, HBA 3, HBD 1, PSA 45.75, QED 0.67
Compound (SMILES): O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIKey: RLPCQQSZTQVWAR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 147 nM (pChEMBL 6.829999923706055)
Descriptors: MW 357.82, ALogP 4.11, HBA 5, HBD 3, PSA 78.01, QED 0.52
Compound (SMILES): O=c1[nH]c(CNc2ccccc2O)nc2c1sc1ccc(Cl)cc12
InChIKey: LYZZPEGRDNPLAU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 357.82, ALogP 4.11, HBA 5, HBD 3, PSA 78.01, QED 0.48
Compound (SMILES): O=c1[nH]c(CNCCc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIKey: HETRNUQWOLKNPR-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 385.88, ALogP 3.83, HBA 5, HBD 3, PSA 78.01, QED 0.46
Compound (SMILES): O=c1[nH]c(COc2cccc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIKey: SARSRHFTCLKGJD-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 358.81, ALogP 4.08, HBA 5, HBD 2, PSA 75.21, QED 0.58
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccc(Cl)c4)cc32)c(=O)[nH]1
InChIKey: CDTJUEGCVWKCSA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 369.88, ALogP 4.52, HBA 4, HBD 1, PSA 48.99, QED 0.58
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(OCC(O)CO)cc4)cc32)c(=O)[nH]1
InChIKey: FDCZCIGFGKWALA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 425.51, ALogP 2.6, HBA 7, HBD 3, PSA 98.68, QED 0.42
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc(Cl)c(F)c4)cc32)c(=O)[nH]1
InChIKey: OFVISGBWWVXCGV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 22 nM (pChEMBL 7.659999847412109)
Descriptors: MW 387.87, ALogP 4.66, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIKey: PAFSPMXSTBOTSN-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 41700 nM (pChEMBL 4.380000114440918)
Descriptors: MW 408.42, ALogP -0.37, HBA 9, HBD 4, PSA 134.42, QED 0.43
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(OC)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: GWUTYPOQNDVGIT-GRXQJBFDSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 7030 nM (pChEMBL 5.150000095367432)
Descriptors: MW 438.44, ALogP -0.36, HBA 10, HBD 4, PSA 143.65, QED 0.4
Compound (SMILES): Oc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](O)C2
InChIKey: PFTAWBLQPZVEMU-UKRRQHHQSA-N
Target: Aspartyl aminopeptidase (SINGLE PROTEIN), Plasmodium falciparum 3D7
UniProt: Q8I2J3
Assay: PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)]
Measurement: IC50 = 1376 nM (pChEMBL 5.860000133514404)
Descriptors: MW 290.27, ALogP 1.55, HBA 6, HBD 5, PSA 110.38, QED 0.51
Compound (SMILES): COc1cccc2c1CCCC2CCCCCN1CCC(C2CCCCC2)CC1
InChIKey: YSWMUZMHYKEJLD-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 397.65, ALogP 6.97, HBA 2, HBD 0, PSA 12.47, QED 0.44
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCC(C2CCCCC2)CC1
InChIKey: MRPKDJVATMDGCK-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 7.4 nM (pChEMBL 8.130000114440918)
Descriptors: MW 369.59, ALogP 6.19, HBA 2, HBD 0, PSA 12.47, QED 0.59
Compound (SMILES): O=c1[nH]c(CNc2ccccc2)nc2c1sc1ccc(Cl)cc12
InChIKey: JZBCCQDPELDKNH-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 341.82, ALogP 4.4, HBA 4, HBD 2, PSA 57.78, QED 0.58
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(Br)cc32)c(=O)[nH]1
InChIKey: NNXJGFIMOCXDNA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 338.23, ALogP 2.96, HBA 4, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cc(F)cc(Cl)c4)cc32)c(=O)[nH]1
InChIKey: SCIQGAHHNPDKAJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 387.87, ALogP 4.66, HBA 4, HBD 1, PSA 48.99, QED 0.56
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cc(Cl)cc(Cl)c4)cc32)c(=O)[nH]1
InChIKey: VBYJPHHGLQMMJE-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki > 1420 nM (pChEMBL 5.8480000495910645)
Descriptors: MW 404.32, ALogP 5.17, HBA 4, HBD 1, PSA 48.99, QED 0.51
Compound (SMILES): O=C1CC[C@@]2(NCC#Cc3ccc(Cl)cc3)[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3CC2CC2)[C@H]1O5
InChIKey: AJQMWPWKTSOHEA-ZLPBPMGLSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 2.89 nM (pChEMBL 8.539999961853027)
Descriptors: MW 489.02, ALogP 3.83, HBA 5, HBD 2, PSA 61.8, QED 0.64
Compound (SMILES): CN(C)CCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: RKJBOGXNNPWZEW-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 399 nM (pChEMBL 6.400000095367432)
Descriptors: MW 307.81, ALogP 2.9, HBA 4, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): CN(C)CCCc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: DYYJJDFSLFXRAV-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 211 nM (pChEMBL 6.679999828338623)
Descriptors: MW 321.83, ALogP 3.29, HBA 4, HBD 1, PSA 48.99, QED 0.8
Compound (SMILES): CN(C)Cc1nc2c(sc3ccccc32)c(=O)[nH]1
InChIKey: FOKXPYMCQHYPFQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 238 nM (pChEMBL 6.619999885559082)
Descriptors: MW 259.33, ALogP 2.2, HBA 4, HBD 1, PSA 48.99, QED 0.77
Compound (SMILES): Cc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: HBJGQSLQQKVOJA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 273.36, ALogP 2.51, HBA 4, HBD 1, PSA 48.99, QED 0.78
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(C(F)(F)F)cc32)c(=O)[nH]1
InChIKey: MBFRJIPAANIXOT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 327.33, ALogP 3.22, HBA 4, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccsc4)cc32)c(=O)[nH]1
InChIKey: CXZABFFSXIOBBA-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 341.46, ALogP 3.93, HBA 5, HBD 1, PSA 48.99, QED 0.61
Compound (SMILES): O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccsc3)cc12
InChIKey: VNMVTYUOFYWKCY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 152 nM (pChEMBL 6.820000171661377)
Descriptors: MW 405.5, ALogP 5.18, HBA 6, HBD 3, PSA 78.01, QED 0.38
Compound (SMILES): CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC)nc(C#Cc4ccc(F)cc4)nc32)[C@H](O)[C@@H]1O
InChIKey: ANVULPCYYRRANV-KSVNGYGVSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed in CHO cells
Measurement: Ki = 12700 nM (pChEMBL 4.900000095367432)
Descriptors: MW 426.41, ALogP -0.23, HBA 9, HBD 4, PSA 134.42, QED 0.42
Compound (SMILES): COc1cccc2c1CCCC2CCCN1CCC(O)(C2CCCCC2)CC1
InChIKey: SRQQSSMLBDVMEK-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 385.59, ALogP 5.3, HBA 3, HBD 1, PSA 32.7, QED 0.72
Compound (SMILES): O=c1[nH]c(CN2CCOCC2)nc2c1sc1ccc(Cl)cc12
InChIKey: AZJVHIQQEYWSIU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 1250 nM (pChEMBL 5.900000095367432)
Descriptors: MW 335.82, ALogP 2.62, HBA 5, HBD 1, PSA 58.22, QED 0.78
Compound (SMILES): COc1cccc(NCc2nc3c(sc4ccc(Cl)cc43)c(=O)[nH]2)c1
InChIKey: VJUHULVMBNZKEK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki > 1424 nM (pChEMBL 5.8460001945495605)
Descriptors: MW 371.85, ALogP 4.41, HBA 5, HBD 2, PSA 67.01, QED 0.56
Compound (SMILES): O=c1[nH]c(CNc2cc(O)cc(O)c2)nc2c1sc1ccc(Cl)cc12
InChIKey: SJHSISOAEIVKHQ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 711 nM (pChEMBL 6.150000095367432)
Descriptors: MW 373.82, ALogP 3.81, HBA 6, HBD 4, PSA 98.24, QED 0.44
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccc(OC(F)(F)F)c4)cc32)c(=O)[nH]1
InChIKey: YQHNAPALHYCHHP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 419.43, ALogP 4.77, HBA 5, HBD 1, PSA 58.22, QED 0.52
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4cccc(O)c4)cc32)c(=O)[nH]1
InChIKey: WYEFEPXWDJQFFI-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 351.43, ALogP 3.57, HBA 5, HBD 2, PSA 69.22, QED 0.59
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccc[nH]4)cc32)c(=O)[nH]1
InChIKey: YJNHMIYBHYMVLJ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 324.41, ALogP 3.19, HBA 4, HBD 2, PSA 64.78, QED 0.61
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(-c4ccoc4)cc32)c(=O)[nH]1
InChIKey: PCRTYXJARRBTQP-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 325.39, ALogP 3.46, HBA 5, HBD 1, PSA 62.13, QED 0.63
Compound (SMILES): O=c1[nH]c(CNc2cccc(O)c2)nc2c1sc1ccc(-c3ccccc3)cc12
InChIKey: FMYNFWDKPWRVHK-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 939 nM (pChEMBL 6.03000020980835)
Descriptors: MW 399.48, ALogP 5.12, HBA 5, HBD 3, PSA 78.01, QED 0.39
Compound (SMILES): O=c1[nH]c(CN2CC[C@H](O)C2)nc2c1sc1ccc(-c3ccsc3)cc12
InChIKey: JZJFOEZBTQXBKQ-ZDUSSCGKSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 383.5, ALogP 3.43, HBA 6, HBD 2, PSA 69.22, QED 0.57
Compound (SMILES): COc1cccc2c1CCCC2CCCC1CCN(C2CCCCC2)CC1
InChIKey: SWKIYRJZRRXZFW-UHFFFAOYSA-N
Target: 3-beta-hydroxysteroid-Delta(8),Delta(7)-isomerase (SINGLE PROTEIN), Cavia porcellus
UniProt: Q60490
Assay: Displacement of [3H](+/-)-emopamil from EBP in Dunkin guinea pig liver membrane by radioreceptor binding assay
Measurement: Ki = 1.46 nM (pChEMBL 8.84000015258789)
Descriptors: MW 369.59, ALogP 6.33, HBA 2, HBD 0, PSA 12.47, QED 0.58
Compound (SMILES): CN(C)Cc1nc2c(sc3ccc(Cl)cc32)c(=O)[nH]1
InChIKey: PRPKIYKNDIOAEU-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 293.78, ALogP 2.85, HBA 4, HBD 1, PSA 48.99, QED 0.79
Compound (SMILES): CCc1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: TWVUWPGFFNHEDT-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 287.39, ALogP 2.76, HBA 4, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): CC(C)c1ccc2sc3c(=O)[nH]c(CN(C)C)nc3c2c1
InChIKey: BUZDEHLSGHZEBZ-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 by scintillation counting
Measurement: Ki = 21 nM (pChEMBL 7.679999828338623)
Descriptors: MW 301.42, ALogP 3.32, HBA 4, HBD 1, PSA 48.99, QED 0.81
Compound (SMILES): CCOc1ccc(-c2cc(-c3ccsc3)[nH]c(=N)c2C#N)cc1
InChIKey: WZCMWVDGUSMHBO-UHFFFAOYSA-N
Target: cGMP-inhibited 3',5'-cyclic phosphodiesterase 3A (SINGLE PROTEIN), Homo sapiens
UniProt: Q14432
Assay: Inhibition of human recombinant PDE3A by fluorescence polarization assay using cGMP as substrate
Measurement: IC50 = 13500 nM (pChEMBL 4.869999885559082)
Descriptors: MW 321.41, ALogP 4.16, HBA 4, HBD 2, PSA 72.66, QED 0.76
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)ccc(=O)n2-c2ccccc2)CC1
InChIKey: GBFVASGLDJOASI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 2137.96 nM (pChEMBL 5.670000076293945)
Descriptors: MW 420.51, ALogP 2.22, HBA 7, HBD 0, PSA 59.71, QED 0.59
Compound (SMILES): O=c1ccc(=O)n(-c2ccccc2)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JKAGFPNHDXRGJT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 269.15 nM (pChEMBL 6.570000171661377)
Descriptors: MW 424.93, ALogP 2.86, HBA 6, HBD 0, PSA 50.48, QED 0.61
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6sc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KRVCHLIPXSYGHJ-KNVGJEHWSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 6440 nM (pChEMBL 5.190000057220459)
Descriptors: MW 510.79, ALogP 7.63, HBA 4, HBD 2, PSA 76.21, QED 0.38
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2c(=O)ccc(=O)n2-c2ccccc2)CC1
InChIKey: RBLFCZAQJBFHEJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 1445.44 nM (pChEMBL 5.840000152587891)
Descriptors: MW 434.54, ALogP 2.61, HBA 7, HBD 0, PSA 59.71, QED 0.51
Compound (SMILES): O=c1c2ccccc2ncn1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: XGTCJFHULKEJKG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P34969
Assay: Displacement of [3H]-8-OH-DPAT from human 5-HT7 receptor expressed in CHOK1 cells after 30 mins by liquid scintillation counting analysis
Measurement: Ki = 502 nM (pChEMBL 6.300000190734863)
Descriptors: MW 396.92, ALogP 3.65, HBA 5, HBD 0, PSA 41.37, QED 0.6
Compound (SMILES): O=C(C#Cc1ccccc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: AUEDLHXOLUMDQZ-FQYQUSJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 1.31 nM (pChEMBL 8.880000114440918)
Descriptors: MW 468.55, ALogP 2.7, HBA 5, HBD 2, PSA 78.87, QED 0.68
Compound (SMILES): COc1ccccc1N1CCN(CCCn2cnc3ccccc3c2=O)CC1
InChIKey: SAEHJLWUBHWWAI-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 457.09 nM (pChEMBL 6.340000152587891)
Descriptors: MW 378.48, ALogP 2.62, HBA 6, HBD 0, PSA 50.6, QED 0.66
Compound (SMILES): O=C(C#Cc1ccc(Cl)cc1)N[C@@]12CCC(=O)[C@@H]3Oc4c(O)ccc5c4[C@@]31CCN(CC1CC1)[C@@H]2C5
InChIKey: IHNDXKFQLVXZPN-FQYQUSJJSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35372
Assay: Displacement of [3H]DAMGO from human recombinant mu opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 3.75 nM (pChEMBL 8.430000305175781)
Descriptors: MW 503, ALogP 3.35, HBA 5, HBD 2, PSA 78.87, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnc(N)nc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RJVLVZUXYHWKDL-ZTEJNSIYSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 5510 nM (pChEMBL 5.260000228881836)
Descriptors: MW 505.75, ALogP 6.96, HBA 4, HBD 2, PSA 89.1, QED 0.4
Compound (SMILES): O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JAKRVNFVZSOYIR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 660.69 nM (pChEMBL 6.179999828338623)
Descriptors: MW 474.99, ALogP 4.02, HBA 6, HBD 0, PSA 50.48, QED 0.42
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccccc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: WPTDDCGSFHIWLR-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 7.86 nM (pChEMBL 8.109999656677246)
Descriptors: MW 482.58, ALogP 3, HBA 5, HBD 1, PSA 67.87, QED 0.68
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NC(=O)C#Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CDKZODPLDWSATB-QVDUQQMDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 13.7 nM (pChEMBL 7.860000133514404)
Descriptors: MW 517.03, ALogP 3.66, HBA 5, HBD 1, PSA 67.87, QED 0.63
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnoc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: KAVKWHJDPYCYQA-VNNAKPRGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 8440 nM (pChEMBL 5.070000171661377)
Descriptors: MW 479.71, ALogP 7.57, HBA 3, HBD 1, PSA 63.33, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(-c7ccccc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: XZQRSPNRULVOOC-CZBYLUSZSA-N
Target: Glycogen phosphorylase, muscle form (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P00489
Assay: Inhibition of rabbit muscle glycogen phosphorylase A assessed as release of phosphate from glucose-1-phosphate after 25 mins by microplate reader based method
Measurement: IC50 = 35481.34 nM (pChEMBL 4.449999809265137)
Descriptors: MW 554.82, ALogP 8.77, HBA 3, HBD 1, PSA 55.12, QED 0.38
Compound (SMILES): COc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(NCC#Cc5ccc(Cl)cc5)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: CBXVLPYSCOZBAI-ZBBWKFRYSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Displacement of [3H]U69593 from human recombinant kappa opioid receptor expressed in CHO cells by liquid scintillation counting
Measurement: Ki = 74.4 nM (pChEMBL 7.130000114440918)
Descriptors: MW 503.04, ALogP 4.13, HBA 5, HBD 1, PSA 50.8, QED 0.62
Compound (SMILES): O=c1c2ccccc2ncn1CCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: QRTNQVOGBIPAAV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 382.9, ALogP 3.26, HBA 5, HBD 0, PSA 41.37, QED 0.68
Compound (SMILES): O=c1c2ccccc2c(=O)n(-c2ccccc2)n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: NNWJWMQRYGBQGY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 575.44 nM (pChEMBL 6.239999771118164)
Descriptors: MW 489.02, ALogP 4.41, HBA 6, HBD 0, PSA 50.48, QED 0.36
Compound (SMILES): O=c1ccc(=O)n(-c2ccccc2)n1CCCCN1CCN(c2cccc(Cl)c2)CC1
InChIKey: JCNNEBNDBAFWHR-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 1819.7 nM (pChEMBL 5.739999771118164)
Descriptors: MW 438.96, ALogP 3.26, HBA 6, HBD 0, PSA 50.48, QED 0.53
Compound (SMILES): COc1ccccc1N1CCN(CCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: HAOITGOWYBTNMV-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 302 nM (pChEMBL 6.519999980926514)
Descriptors: MW 470.57, ALogP 3.37, HBA 7, HBD 0, PSA 59.71, QED 0.41
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cncnc6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: ZXCSBCTVTJFLOZ-QROXQBBHSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 8190 nM (pChEMBL 5.090000152587891)
Descriptors: MW 490.73, ALogP 7.38, HBA 3, HBD 1, PSA 63.08, QED 0.42
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cn[nH]c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: RZAKJRHDNDQBMI-VNNAKPRGSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 5990 nM (pChEMBL 5.21999979019165)
Descriptors: MW 478.72, ALogP 7.31, HBA 2, HBD 2, PSA 65.98, QED 0.42
Compound (SMILES): CC(=O)n1ncc2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: UJQJVNWXOPWOGS-CEJXBKOESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 4930 nM (pChEMBL 5.309999942779541)
Descriptors: MW 520.76, ALogP 7.44, HBA 4, HBD 1, PSA 72.19, QED 0.39
Compound (SMILES): CCCCCC(=O)n1ncc2c1C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: PVAPNFADZYNTGF-BXEYLZRDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 5560 nM (pChEMBL 5.25)
Descriptors: MW 576.87, ALogP 9, HBA 4, HBD 1, PSA 72.19, QED 0.28
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(C(=O)c7cccnc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: CABWGACLNJMSQM-BXEYLZRDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 4390 nM (pChEMBL 5.360000133514404)
Descriptors: MW 583.82, ALogP 7.87, HBA 5, HBD 1, PSA 85.08, QED 0.36
Compound (SMILES): CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)Cc6cnn(C(=O)c7ccncc7)c6C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
InChIKey: LAMFGHKKSASHDM-BXEYLZRDSA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 3620 nM (pChEMBL 5.440000057220459)
Descriptors: MW 583.82, ALogP 7.87, HBA 5, HBD 1, PSA 85.08, QED 0.36
Compound (SMILES): COc1ccccc1N1CCN(CCCCn2c(=O)c3ccccc3c(=O)n2-c2ccccc2)CC1
InChIKey: SKHNQZNMIQHFQP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Displacement of [3H]ketanserin from 5-HT2A receptor in Wistar Hannover rat brain cortex membrane
Measurement: Ki = 371.54 nM (pChEMBL 6.429999828338623)
Descriptors: MW 484.6, ALogP 3.76, HBA 7, HBD 0, PSA 59.71, QED 0.36
Compound (SMILES): Cc1ncc2c(n1)C(C)(C)[C@@H]1CC[C@]3(C)[C@H](CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@]43C)[C@@]1(C)C2
InChIKey: FSYDZDCJQMTWMA-CEJXBKOESA-N
Target: Tyrosine-protein phosphatase non-receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P17706
Assay: Inhibition of GST-tagged human TCPTP
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 504.76, ALogP 7.69, HBA 3, HBD 1, PSA 63.08, QED 0.4
Compound (SMILES): O=C(NCCF)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(CC(F)(F)F)c3n2)cc1
InChIKey: VNRJYXRJFNRQRD-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 2746 nM (pChEMBL 5.559999942779541)
Descriptors: MW 493.47, ALogP 3.51, HBA 7, HBD 2, PSA 97.2, QED 0.51
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: BQTUXBMTUNHMOS-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 5554 nM (pChEMBL 5.25)
Descriptors: MW 534.62, ALogP 3.41, HBA 9, HBD 2, PSA 126.74, QED 0.51
Compound (SMILES): O=C1Cc2c([nH]c3ccc(Br)cc23)-c2ccccc2N1Cc1ccc(Cl)c(Cl)c1
InChIKey: QCSSFYSEUHFCQQ-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 486.2, ALogP 6.99, HBA 1, HBD 1, PSA 36.1, QED 0.33
Compound (SMILES): Cc1ccc(CN2C(=O)Cc3c([nH]c4ccccc34)-c3ccccc32)cc1
InChIKey: PSPWZGBZRWYJLW-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 352.44, ALogP 5.23, HBA 1, HBD 1, PSA 36.1, QED 0.53
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC(C)C3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: UPQRSQYXPGPCQM-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 721 nM (pChEMBL 6.139999866485596)
Descriptors: MW 522.61, ALogP 3.26, HBA 9, HBD 2, PSA 126.74, QED 0.52
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: JORHBQYMPMJLJA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1803 nM (pChEMBL 5.739999771118164)
Descriptors: MW 520.59, ALogP 3.02, HBA 9, HBD 2, PSA 126.74, QED 0.54
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)NC5CC5)cc4)nc32)CC1
InChIKey: OUSDGHINODPQOK-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4320 nM (pChEMBL 5.369999885559082)
Descriptors: MW 546.63, ALogP 3.55, HBA 9, HBD 2, PSA 126.74, QED 0.5
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CC5CCC(C4)O5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIKey: ATPLVZHZSJDMFY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 613 nM (pChEMBL 6.210000038146973)
Descriptors: MW 583.65, ALogP 4.3, HBA 10, HBD 2, PSA 139.63, QED 0.35
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4C5CCC4COC5)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIKey: YCSUYVMGFIAGHE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 1827 nM (pChEMBL 5.739999771118164)
Descriptors: MW 583.65, ALogP 4.3, HBA 10, HBD 2, PSA 139.63, QED 0.35
Compound (SMILES): COC(=O)N1CCC(n2ncc3c(N4CCOC(C)C4)nc(-c4ccc(NC(=O)Nc5cccnc5)cc4)nc32)CC1
InChIKey: MTJZTDDVRCDUJY-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 571.64, ALogP 4.16, HBA 10, HBD 2, PSA 139.63, QED 0.36
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C4CCC3COC4)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: PMAPHSJLODNDBF-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 4271 nM (pChEMBL 5.369999885559082)
Descriptors: MW 520.59, ALogP 3.02, HBA 9, HBD 2, PSA 126.74, QED 0.54
Compound (SMILES): COc1cc2c(NC3CCN(C)CC3)nc(N3CCCN(C)CC3)nc2cc1OCCCN(C)C
InChIKey: XIVUGRBSBIXXJE-UHFFFAOYSA-N
Target: N-lysine methyltransferase KMT5A (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NQR1
Assay: Activity at methyl transferase activity SET8/preSet7 by enzyme coupled S-adenocylehomocystein detection assay
Measurement: IC50 > 40000 nM (pChEMBL 4.3979997634887695)
Descriptors: MW 485.68, ALogP 2.62, HBA 9, HBD 1, PSA 69.23, QED 0.54
Compound (SMILES): O=C1Cc2c([nH]c3ccccc23)-c2ccccc2N1Cc1ccc(Cl)c(Cl)c1
InChIKey: ROYHYYNQKVIOOR-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 407.3, ALogP 6.23, HBA 1, HBD 1, PSA 36.1, QED 0.42
Compound (SMILES): CC(C)(C)c1ccc2[nH]c3c(c2c1)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccccc1-3
InChIKey: RZYATJZFRQBDLG-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 463.41, ALogP 7.53, HBA 1, HBD 1, PSA 36.1, QED 0.33
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3C[C@@H](C)O[C@@H](C)C3)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: YLMYIJABZJMHCX-OYRHEFFESA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 3877 nM (pChEMBL 5.409999847412109)
Descriptors: MW 555.69, ALogP 4.09, HBA 9, HBD 2, PSA 113.33, QED 0.37
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CC4CCC(C3)O4)c3cnn(C4CCN(Cc5cccnc5)CC4)c3n2)cc1
InChIKey: WOZYVVSCKUPLTE-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 677 nM (pChEMBL 6.170000076293945)
Descriptors: MW 553.67, ALogP 3.84, HBA 9, HBD 2, PSA 113.33, QED 0.37
Compound (SMILES): Cc1onc(-c2ccccc2Cl)c1C(=O)N(C)c1ccc(Cl)cc1
InChIKey: IGRCWJPBLWGNPX-UHFFFAOYSA-N
Target: G-protein coupled bile acid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8TDU6
Assay: Agonist activity at human TGR5 expressed in melanophores assessed as melanosome dispersion by melanophore assay
Measurement: EC50 = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 361.23, ALogP 5.23, HBA 3, HBD 0, PSA 46.34, QED 0.64
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOCC3)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIKey: NGJVDJJMXFCUOB-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 704 nM (pChEMBL 6.150000095367432)
Descriptors: MW 522.61, ALogP 3.26, HBA 9, HBD 2, PSA 126.74, QED 0.51
Compound (SMILES): CCOC(=O)c1ccc2[nH]c3c(c2c1)CC(=O)Nc1ccccc1-3
InChIKey: JQGXVXQZMIZZQV-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 beta (SINGLE PROTEIN), Homo sapiens
UniProt: P49841
Assay: Inhibition of GSK3-beta
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 320.35, ALogP 3.51, HBA 3, HBD 2, PSA 71.19, QED 0.71
Compound (SMILES): CNC(=O)Nc1ccc(-c2nc(N3CCOC(C)C3)c3cnn(C4CCN(C(=O)OC)CC4)c3n2)cc1
InChIKey: JVZAZERWGBCCMA-UHFFFAOYSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 268 nM (pChEMBL 6.570000171661377)
Descriptors: MW 508.58, ALogP 2.87, HBA 9, HBD 2, PSA 126.74, QED 0.55
Compound (SMILES): CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3C)c3cnn(C4CCN(C(=O)OCC)CC4)c3n2)cc1
InChIKey: ZJGZMIKREDOSOI-SFHVURJKSA-N
Target: Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform (SINGLE PROTEIN), Homo sapiens
UniProt: P42336
Assay: Inhibition of PI3Kalpha
Measurement: IC50 = 553 nM (pChEMBL 6.260000228881836)
Descriptors: MW 536.64, ALogP 3.65, HBA 9, HBD 2, PSA 126.74, QED 0.49