lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: UIYATCKYXWPCQG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: KMWWIPJCECUZFY-XSUJLISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p (pretreatment with 100 nM of compound)
Measurement: Ki = 0.05 nM (pChEMBL 10.300000190734863)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: JQJZAUBSLUYDAA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2.6 nM (pChEMBL 8.59000015258789)
Descriptors: MW 354.84, ALogP 3.12, HBA 5, HBD 0, PSA 40.85, QED 0.67
Compound (SMILES): Cc1nn2c(C#N)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MFGYZKGJWDJWAA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 365.87, ALogP 3.49, HBA 5, HBD 0, PSA 47.57, QED 0.71
Compound (SMILES): N#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: STIRDGXSGQTCAJ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 351.84, ALogP 3.18, HBA 5, HBD 0, PSA 47.57, QED 0.73
Compound (SMILES): O=Cc1ccccc1C=O
InChIKey: ZWLUXSQADUDCSB-UHFFFAOYSA-N
Target: Tyrosyl-DNA phosphodiesterase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9NUW8
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 134.13, ALogP 1.31, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CC1(C)C=Cc2cc3c(C(F)(F)F)cc(O)nc3cc2N1
InChIKey: MMLSXRYBGYGQEP-UHFFFAOYSA-N
Target: Androgen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P10275
Assay: Binding affinity to human androgen receptor expressed in CV1 cells
Measurement: Ki = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 294.28, ALogP 4.18, HBA 3, HBD 2, PSA 45.15, QED 0.77
Compound (SMILES): Cc1nn2c(N3CCN(Cc4ccccc4)CC3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: OHHKPQVUUXXVGV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 515.11, ALogP 4.94, HBA 6, HBD 0, PSA 30.26, QED 0.36
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(N5CCN(Cc6ccccc6)CC5)cccc34)CC2)cc1
InChIKey: GYWHDZIJHYATFG-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 180 nM (pChEMBL 6.75)
Descriptors: MW 501.08, ALogP 4.63, HBA 6, HBD 0, PSA 30.26, QED 0.38
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)c(C)nn12
InChIKey: RZAVUFOOSFLHIY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 364.88, ALogP 3.6, HBA 4, HBD 0, PSA 23.78, QED 0.66
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)cs1
InChIKey: LJOCIHRQARKISZ-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing BT474 (Breast) tumor cell proliferation
Measurement: IC50 = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 584.1, ALogP 6.32, HBA 9, HBD 2, PSA 106.1, QED 0.2
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc5c(cnn5Cc5ccccc5)c4)c3c2)cs1
InChIKey: PYTBGGBGRRJDNT-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing BT474 (Breast) tumor cell proliferation
Measurement: IC50 = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 555.69, ALogP 5.35, HBA 10, HBD 2, PSA 114.69, QED 0.25
Compound (SMILES): Clc1ccc(N2CCN(Cc3cnn4c(-c5ccccc5)cccc34)CC2)cc1
InChIKey: XDYCBVKXSXIDCW-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 7.6 nM (pChEMBL 8.119999885559082)
Descriptors: MW 402.93, ALogP 4.98, HBA 4, HBD 0, PSA 23.78, QED 0.48
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)c(Cl)c4)c3c2)cs1
InChIKey: LYKORKBUGRQTBH-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing BT474 (Breast) tumor cell proliferation
Measurement: IC50 = 280 nM (pChEMBL 6.550000190734863)
Descriptors: MW 566.11, ALogP 6.19, HBA 9, HBD 2, PSA 106.1, QED 0.21
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KONMZUWCOVKBMG-ZYADHFCISA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Cavia porcellus
UniProt: Q63931
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type A receptor in guinea pig pancreas
Measurement: IC50 = 4.3 nM (pChEMBL 8.369999885559082)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Inhibition of STK10 (unknown origin) expressed in Sf9 cells assessed as transfer of radiolabelled phosphate group from ATP by reaction biology method
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1
InChIKey: XMKRZXOTGFXMPH-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of wild-type human full length GSK3A (M1 to S483 residues) expressed in bacterial expression system by Kinomescan method relative to control
Measurement: Kd = 580 nM (pChEMBL 6.239999771118164)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): Cc1nn2c(-c3ccccc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: JQBYEGVGELAAOI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 416.96, ALogP 5.29, HBA 4, HBD 0, PSA 23.78, QED 0.45
Compound (SMILES): Cc1nn2c(-c3ccc(F)cc3)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: NSRMSZBPAQTJBS-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 87 nM (pChEMBL 7.059999942779541)
Descriptors: MW 434.95, ALogP 5.42, HBA 4, HBD 0, PSA 23.78, QED 0.43
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(F)c(Cl)c4)c3c2)cs1
InChIKey: XQUZETKLGCMJIF-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing BT474 (Breast) tumor cell proliferation
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 477.97, ALogP 4.75, HBA 8, HBD 2, PSA 96.87, QED 0.4
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5)cc4)c3c2)cs1
InChIKey: LFJRDQBYPYZMLW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing BT474 (Breast) tumor cell proliferation
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 531.66, ALogP 5.53, HBA 9, HBD 2, PSA 106.1, QED 0.24
Compound (SMILES): Fc1ccc(-c2cccc3c(CN4CCN(c5ccc(Cl)cc5)CC4)cnn23)cc1
InChIKey: LAZCWDPLJFPPDI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 420.92, ALogP 5.12, HBA 4, HBD 0, PSA 23.78, QED 0.46
Compound (SMILES): NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: WAMSRMUXQPANBA-UTEDSILMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for high affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p (pretreatment with 100 nM of compound)
Measurement: Ki = 0.031 nM (pChEMBL 10.510000228881836)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: YYGKSMKAYKZSBC-UHFFFAOYSA-N
Target: Glycogen synthase kinase-3 alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P49840
Assay: Inhibition of human recombinant full-length GSK3alpha expressed in Escherichia coli incubated for 2 hrs
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): C#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: NVYMBZSBOQRSFH-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 1.2 nM (pChEMBL 8.920000076293945)
Descriptors: MW 350.85, ALogP 3.29, HBA 4, HBD 0, PSA 23.78, QED 0.68
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: LLELAEGDEATZFN-UHFFFAOYSA-N
Target: STE20-like serine/threonine-protein kinase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2G2
Assay: Binding affinity human SLK by binding displacement assay
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): CS(=O)(=O)CCNc1nc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(C(F)(F)F)c5)cc4)c3c2)cs1
InChIKey: VTMJQSPPJIJGNW-UHFFFAOYSA-N
Target: Receptor tyrosine-protein kinase erbB-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P04626
Assay: Inhibition of erbB-2 overexpressing BT474 (Breast) tumor cell proliferation
Measurement: IC50 = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 599.66, ALogP 6.55, HBA 9, HBD 2, PSA 106.1, QED 0.19
Compound (SMILES): OCc1ccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn2c1
InChIKey: SAPCLYRXCUDCRV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): Cc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: FVQOIDZBAPLYGQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 340.86, ALogP 3.62, HBA 4, HBD 0, PSA 23.78, QED 0.73
Compound (SMILES): OCc1cccn2ncc(CN3CCN(c4ccc(Cl)cc4)CC3)c12
InChIKey: AYTNWERJAAXIPL-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 356.86, ALogP 2.8, HBA 5, HBD 1, PSA 44.01, QED 0.78
Compound (SMILES): C[Si](C)(C)c1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: VLCYCTQMMKCUDI-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: In vitro binding affinity at human cloned dopamine receptor D4 stably expressed in CHO cells by [3H]spiperone displacement.
Measurement: Ki = 2.8 nM (pChEMBL 8.550000190734863)
Descriptors: MW 399.01
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: BWXABDUNWUIBLQ-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity of compound was tested for Dopamine receptor D3
Measurement: Ki = 361 nM (pChEMBL 6.440000057220459)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): Fc1ccc(-c2cc(-c3cccc(Cl)c3)[nH]c2-c2ccncc2)cc1
InChIKey: YOFQALFMYOUGSF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 348.81, ALogP 6.2, HBA 1, HBD 1, PSA 28.68, QED 0.47
Compound (SMILES): Clc1ccc(-c2ccc(-c3ccncc3)[nH]2)cc1
InChIKey: XPWZPRGVSSXETH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 254.72, ALogP 4.4, HBA 1, HBD 1, PSA 28.68, QED 0.72
Compound (SMILES): Fc1ccc(-c2cc(C3CCCCC3)[nH]c2-c2ccncc2)cc1
InChIKey: KVOWJSITTRQRSW-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 320.41, ALogP 5.93, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): CCOC(=O)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: YXILDSPXTJTSFQ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 326.78, ALogP 4.57, HBA 3, HBD 1, PSA 54.98, QED 0.71
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against Matrix metalloprotease-7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): Clc1ccc(-c2cc(C3CCCCC3)c(-c3ccncc3)[nH]2)cc1
InChIKey: UUCRTNYYUCNASU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 336.87, ALogP 6.44, HBA 1, HBD 1, PSA 28.68, QED 0.58
Compound (SMILES): CC(C)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: WOTBMMLGQCLKIC-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 296.8, ALogP 5.52, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3
InChIKey: SBTRHJHOLCAPFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity towards 5-HT4 receptor by the displacement of [3H]GR-113808 in guinea-pig striatum
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 455.43, ALogP 6.48, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: IC50 = 0.465 nM (pChEMBL 9.329999923706055)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Displacement of [3H]7-OH-DPAT from human D2 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 2.78 nM (pChEMBL 8.5600004196167)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(F)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: QSUCCHXYMZTHEG-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 332.35, ALogP 5.69, HBA 1, HBD 1, PSA 28.68, QED 0.51
Compound (SMILES): COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: VRSNKCQWIMHWFX-UHFFFAOYSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19020
Assay: Binding affinity of compound was tested for Dopamine receptor D3
Measurement: Ki = 54.9 nM (pChEMBL 7.260000228881836)
Descriptors: MW 407.51, ALogP 4.4, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): Fc1ccc(-c2cc(-c3ccc(Cl)cc3Cl)[nH]c2-c2ccncc2)cc1
InChIKey: SWIPDZUQVCOFTP-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 420 nM (pChEMBL 6.380000114440918)
Descriptors: MW 383.25, ALogP 6.86, HBA 1, HBD 1, PSA 28.68, QED 0.41
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: ISNHZTGWQYYHNX-LJQANCHMSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against Matrix metalloprotease-7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.18, HBA 4, HBD 3, PSA 99.26, QED 0.4
Compound (SMILES): CC(=O)N[C@H](C(=O)O)C(C)(C)SN=O
InChIKey: ZIIQCSMRQKCOCT-RXMQYKEDSA-N
Target: Neuropeptide S receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q6W5P4
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) 
Measurement: Potency = 25118.9 nM (pChEMBL 4.599999904632568)
Descriptors: MW 220.25, ALogP 0.77, HBA 5, HBD 2, PSA 95.83, QED 0.53
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: ADJQHSQKTGJTKA-OAQYLSRUSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 547.63, ALogP 1, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: NLABJQQLMHAJIL-JOCHJYFZSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against Matrix metalloprotease-7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.53, ALogP 2.78, HBA 7, HBD 3, PSA 142.86, QED 0.3
Compound (SMILES): CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MDNFXHVVRABLPD-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 14200 nM (pChEMBL 4.849999904632568)
Descriptors: MW 374.87, ALogP 6.46, HBA 2, HBD 1, PSA 37.91, QED 0.43
Compound (SMILES): COc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: SLQCVRWWFLMARF-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 2650 nM (pChEMBL 5.579999923706055)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): CC(C)c1cc(S(=O)(=O)N[C@H](CO)C(=O)NCC(=O)NCc2ccc(C(=N)N)cc2)cc(C(C)C)c1C(C)C
InChIKey: JNTJHHROQJYCNZ-XMMPIXPASA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 100000 nM (pChEMBL 4)
Descriptors: MW 559.73, ALogP 2.41, HBA 6, HBD 6, PSA 174.47, QED 0.16
Compound (SMILES): CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: PYEFPJATKLHKMH-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.39
Compound (SMILES): c1ccc2c3c([nH]c2c1)C1CCCCN1CC3
InChIKey: OURDZMSSMGUMKR-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Inhibition of binding to human D1 receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.32, ALogP 3.25, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Clc1ccc(-c2cc(-c3cccc(Br)c3)c(-c3ccncc3)[nH]2)cc1
InChIKey: DKZILDKFHNFIHZ-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 409.71, ALogP 6.83, HBA 1, HBD 1, PSA 28.68, QED 0.39
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 70794.6 nM (pChEMBL 4.150000095367432)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 22387.2 nM (pChEMBL 4.650000095367432)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): COc1ccc(-c2cc(-c3ccc(Cl)cc3)[nH]c2-c2ccncc2)cc1
InChIKey: XKAYSSZHBAXOBU-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 1150 nM (pChEMBL 5.940000057220459)
Descriptors: MW 360.84, ALogP 6.07, HBA 2, HBD 1, PSA 37.91, QED 0.48
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: XNXCMXBYEINFES-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 10600 nM (pChEMBL 4.96999979019165)
Descriptors: MW 396.47, ALogP 1.72, HBA 4, HBD 4, PSA 125.14, QED 0.36
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIKey: CTGTUEAFFDISNJ-QGZVFWFLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against Matrix metalloprotease-7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.44, HBA 8, HBD 2, PSA 127.07, QED 0.5
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CC2CCCCC2)cc1
InChIKey: MXIQAZDBFHHAPP-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 453.57, ALogP -0.44, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Mus musculus
UniProt: P47746
Assay: Inverse agonist at mouse brain CB1R expressed in CHOK1 cell membranes assessed as inhibition of CP55940-stimulated [35S]GTP-gammaS binding measured after 60 mins by scintillation spectrometry
Measurement: IC50 = 76 nM (pChEMBL 7.119999885559082)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)c2ccc3ccccc3c2)cc1
InChIKey: YUKKHGMVJBZQLB-HXUWFJFHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 483.55, ALogP 0.2, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): N=C(N)c1ccc(CNC(=O)[C@H]2CCCN2C(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: BCXSNIMTARZGHJ-WOJBJXKFSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 487.58, ALogP 0.06, HBA 6, HBD 5, PSA 165.68, QED 0.23
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QJNHUFOFEMCMGR-KBXCAEBGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 461.54, ALogP -0.43, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: JDHBSANRAFEDMI-QGZVFWFLSA-N
Target: Matrilysin (SINGLE PROTEIN), Homo sapiens
UniProt: P09237
Assay: Inhibitory activity against Matrix metalloprotease-7
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XUJSRSRKGLTVPA-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q61606
Assay: Binding affinity towards glucagon receptor determined by reduction in binding of 125 I-glucagon to the murine glucagon receptor (mGLUR) expressed on CHO cells in presence of Mg+2 at 1 uM
Measurement: IC50 = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 365.26, ALogP 6.72, HBA 1, HBD 1, PSA 28.68, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)CCc2ccccc2)cc1
InChIKey: UIEFTXMHYNHGEZ-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 28000 nM (pChEMBL 4.550000190734863)
Descriptors: MW 461.54, ALogP -0.77, HBA 6, HBD 6, PSA 174.47, QED 0.18
Compound (SMILES): CC(C)COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)N[C@@H](C)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: BZRUPWYKAWYNCC-PGRDOPGGSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 561.66, ALogP 1.39, HBA 8, HBD 5, PSA 189.77, QED 0.13
Compound (SMILES): CC(C)Oc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MXSHQUWVYUZAOW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 5540 nM (pChEMBL 5.260000228881836)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.41
Compound (SMILES): C=CCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: MOFSVJOQRDKEAF-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Antagonist activity at human glucagon receptor
Measurement: IC50 = 4742.42 nM (pChEMBL 5.320000171661377)
Descriptors: MW 386.88, ALogP 6.63, HBA 2, HBD 1, PSA 37.91, QED 0.38
Compound (SMILES): O=P([O-])([O-])C(CCCc1cccc(Oc2ccccc2)c1)S(=O)(=O)[O-].[K+].[K+].[K+]
InChIKey: DRADVLDMPYYQDB-UHFFFAOYSA-K
Target: 4,4'-diapophytoene synthase (SINGLE PROTEIN), Staphylococcus aureus
UniProt: A9JQL9
Assay: Inhibition of Staphylococcus aureus ATCC 27659 histidine-tagged full length CrtM expressed in Escherichia coli BL21(DE3) cells assessed as decrease in staphyloxanthin formation after 30 mins by continous spectrophotometric method
Measurement: Ki = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 386.36, ALogP 3.19, HBA 4, HBD 3, PSA 121.13, QED 0.47
Compound (SMILES): CCc1cc2c(c(CC)n1)CCC(=O)N2Cc1ccc(-c2ccccc2-c2nnn[nH]2)cc1
InChIKey: BFVNEYDCFJNLGN-UHFFFAOYSA-N
Target: Cytochrome P450 2D6 (SINGLE PROTEIN), Homo sapiens
UniProt: P10635
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 438.54, ALogP 4.53, HBA 5, HBD 1, PSA 87.66, QED 0.48
Compound (SMILES): COC(=O)OC[C@@H](NS(=O)(=O)Cc1ccccc1)C(=O)NCC(=O)NCc1ccc(C(=N)N)cc1
InChIKey: FHSUBJCOLTZQHR-GOSISDBHSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibition of Coagulation factor Xa.
Measurement: Ki = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 505.55, ALogP -0.03, HBA 8, HBD 5, PSA 189.77, QED 0.15
Compound (SMILES): O=C(O)c1cnc2cc(OCc3ccccc3)ccc2c1O
InChIKey: ABQKYBVDVAXVNO-UHFFFAOYSA-N
Target: Malate dehydrogenase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P40926
Assay: Inhibition of malate dehydrogenase (unknown origin) by spectrophotometry
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 295.29, ALogP 3.22, HBA 4, HBD 2, PSA 79.65, QED 0.77
Compound (SMILES): Cc1cccc(C)c1OC(C)C1=NCCN1
InChIKey: JWAAXMLRAVOKBQ-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 218.3, ALogP 2.07, HBA 3, HBD 1, PSA 33.62, QED 0.84
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)C(F)(F)C(=O)C(CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)NCc1ccccn1
InChIKey: YJEITIRWMUEULI-WNTFFZHHSA-N
Target: Cathepsin D (SINGLE PROTEIN), Bos taurus
UniProt: P80209
Assay: Inhibition of bovine cathepsin D at pH 3.2
Measurement: IC50 = 1.7 nM (pChEMBL 8.770000457763672)
Descriptors: MW 796.92, ALogP 3.55, HBA 9, HBD 6, PSA 213.37, QED 0.09
Compound (SMILES): CCc1cccc(CC)c1OC(C)C1=NCCN1
InChIKey: OXGCVSXSSWZTMU-UHFFFAOYSA-N
Target: Alpha-2C adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P18825
Assay: Agonist activity at human adrenoceptor aplha 2C expressed in CHO cells assessed as rate of extracellular acidification by cytosensor microphysiometric analysis
Measurement: EC50 = 27.54 nM (pChEMBL 7.559999942779541)
Descriptors: MW 246.35, ALogP 2.58, HBA 3, HBD 1, PSA 33.62, QED 0.87
Compound (SMILES): Oc1cc(C23CC4CC(CC(C4)C2)C3)n[nH]1
InChIKey: CHJGAHNSRIUOMJ-UHFFFAOYSA-N
Target: Replicative DNA helicase DnaB (SINGLE PROTEIN), Mycobacterium tuberculosis
UniProt: P9WMR3
Assay: PUBCHEM_BIOASSAY: Fluorescence Cell-Free Homogeneous Secondary Screen to Identify Inhibitors of DnaB-Intein Splicing Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2223, AID489010, AID492950]
Measurement: AC50 = 2847 nM (pChEMBL 5.550000190734863)
Descriptors: MW 218.3, ALogP 2.58, HBA 2, HBD 2, PSA 48.91, QED 0.76
Compound (SMILES): NC(=O)[C@H]1CS[C@@H]2CC[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: KMWWIPJCECUZFY-XSUJLISDSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p (pretreatment with 100 nM of compound)
Measurement: Ki = 188 nM (pChEMBL 6.730000019073486)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): Cc1nn2c(C#N)cccc2c1CN1CCN(c2ccc(Cl)cc2)CC1
InChIKey: MFGYZKGJWDJWAA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Tested for the effective concentration against human D4.2 receptor in CHO 10001 cells established in mitogenesis assay
Measurement: EC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 365.87, ALogP 3.49, HBA 5, HBD 0, PSA 47.57, QED 0.71
Compound (SMILES): N#Cc1cccc2c(CN3CCN(c4ccc(Cl)cc4)CC3)cnn12
InChIKey: STIRDGXSGQTCAJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Compound was tested in vitro for its ability to compete with [3H]8-OH-DPAT at 5-hydroxytryptamine 1A receptor in porcine brain homogenate
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 351.84, ALogP 3.18, HBA 5, HBD 0, PSA 47.57, QED 0.73
Compound (SMILES): O=Cc1ccccc1C=O
InChIKey: ZWLUXSQADUDCSB-UHFFFAOYSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 39810.7 nM (pChEMBL 4.400000095367432)
Descriptors: MW 134.13, ALogP 1.31, HBA 2, HBD 0, PSA 34.14, QED 0.57
Compound (SMILES): CCC(NC(C)C)C(O)c1ccc(O)c2[nH]c(=O)ccc12
InChIKey: FKNXQNWAXFXVNW-UHFFFAOYSA-N
Target: Beta-1 adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P08588
Assay: Compound was evaluated for inhibition of human ADRB1 in an in vitro assay measured by radioactivity method
Measurement: AC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 290.36, ALogP 2.04, HBA 4, HBD 4, PSA 85.35, QED 0.68
Compound (SMILES): Cc1ccccc1NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N(C)[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: KONMZUWCOVKBMG-ZYADHFCISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P32239
Assay: In vitro ability to inhibit [125I]Bolton-Hunter-CCK-8 binding to Cholecystokinin type B receptor in guinea pig cortex
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 840.98, ALogP 3.9, HBA 8, HBD 8, PSA 254.15, QED 0.06
Compound (SMILES): N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O
InChIKey: LDCYZAJDBXYCGN-VIFPVBQESA-N
Target: Nuclear receptor ROR-gamma (SINGLE PROTEIN), Mus musculus
UniProt: P51450
Assay: PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) 
Measurement: Potency = 11220.2 nM (pChEMBL 4.949999809265137)
Descriptors: MW 220.23, ALogP 0.83, HBA 3, HBD 4, PSA 99.34, QED 0.62
Compound (SMILES): COc1ccccc1C1=C(Nc2cccc(Cl)c2)C(=O)NC1=O
InChIKey: DQYDZCRLDYVZKY-UHFFFAOYSA-N
Target: Dual specificity protein kinase CLK2 (SINGLE PROTEIN), Homo sapiens
UniProt: P49760
Assay: Inhibition of CLK2 (unknown origin) assessed as transfer of radiolabelled phosphate group from ATP by reaction biology method
Measurement: IC50 = 39 nM (pChEMBL 7.409999847412109)
Descriptors: MW 328.76, ALogP 2.83, HBA 4, HBD 2, PSA 67.43, QED 0.85
Compound (SMILES): CSc1ccc(NC2=C(c3ccccc3Cl)C(=O)NC2=O)cc1
InChIKey: XMKRZXOTGFXMPH-UHFFFAOYSA-N
Target: 3-phosphoinositide-dependent protein kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15530
Assay: Inhibition of human PDPK1 by KINOMEscan assay relative to control
Measurement: Kd > 10000 nM (pChEMBL 5)
Descriptors: MW 344.82, ALogP 3.54, HBA 4, HBD 2, PSA 58.2, QED 0.66
Compound (SMILES): NC(=O)C1CCS[C@@H]2C[C@]3(CCCN3C(=O)[C@@H]3CCCN3)C(=O)N12
InChIKey: WAMSRMUXQPANBA-UTEDSILMSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibitor constant of compound for low affinity component of [3H]spiroperidol/N-propylnorapomorphine binding to Dopamine receptor D2 in absence of Gpp(NH)p (pretreatment with 100 nM of compound)
Measurement: Ki = 168 nM (pChEMBL 6.78000020980835)
Descriptors: MW 352.46, ALogP -0.35, HBA 5, HBD 2, PSA 95.74, QED 0.71
Compound (SMILES): O=C1NC(=O)C(c2cccc(Cl)c2)=C1Nc1ccc(O)c(Cl)c1
InChIKey: YYGKSMKAYKZSBC-UHFFFAOYSA-N
Target: Bromodomain testis-specific protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q58F21
Assay: Inhibition of human recombinant BRDT
Measurement: IC50 = 19000 nM (pChEMBL 4.71999979019165)
Descriptors: MW 349.17, ALogP 3.18, HBA 4, HBD 3, PSA 78.43, QED 0.59
Compound (SMILES): O=C1NC(=O)C(c2ccccc2Cl)=C1Nc1cc(Cl)c(O)c(Cl)c1
InChIKey: LLELAEGDEATZFN-UHFFFAOYSA-N
Target: Serine/threonine-protein kinase 10 (SINGLE PROTEIN), Homo sapiens
UniProt: O94804
Assay: Binding affinity human STK10 by binding displacement assay
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 383.62, ALogP 3.83, HBA 4, HBD 3, PSA 78.43, QED 0.56
Compound (SMILES): O=C(CCCCCN1CCN(c2noc3ccccc23)CC1)c1ccccc1O
InChIKey: BWXABDUNWUIBLQ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity of compound was tested for Dopamine receptor D4
Measurement: Ki = 318 nM (pChEMBL 6.5)
Descriptors: MW 393.49, ALogP 4.1, HBA 6, HBD 1, PSA 69.81, QED 0.46
Compound (SMILES): Fc1ccc(-c2cc(C3CCCCC3)[nH]c2-c2ccncc2)cc1
InChIKey: KVOWJSITTRQRSW-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 180 nM (pChEMBL 6.75)
Descriptors: MW 320.41, ALogP 5.93, HBA 1, HBD 1, PSA 28.68, QED 0.64
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N[C@H](Cc2c[nH]c3ccccc23)C(=O)O)cc1)c1ccc(Br)cc1
InChIKey: FUXIPODKBLQFAK-JOCHJYFZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 542.41, ALogP 4.16, HBA 4, HBD 4, PSA 128.36, QED 0.27
Compound (SMILES): CC(C)c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: WOTBMMLGQCLKIC-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 296.8, ALogP 5.52, HBA 1, HBD 1, PSA 28.68, QED 0.68
Compound (SMILES): O=[N+]([O-])O[C@@H]1CO[C@H]2[C@@H]1OC[C@@H]2O
InChIKey: YWXYYJSYQOXTPL-SLPGGIOYSA-N
Target: Glutamate receptor ionotropic, NMDA 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35439
Assay: Binding affinity towards rat Grin1 in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 191.14, ALogP -1.28, HBA 6, HBD 1, PSA 91.06, QED 0.43
Compound (SMILES): O=C1Nc2ccc(Cl)c3c2C1(CCCCN1CC=C(c2ccc(Cl)cc2)CC1)CCC3
InChIKey: SBTRHJHOLCAPFT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 6 (SINGLE PROTEIN), Homo sapiens
UniProt: P50406
Assay: Binding affinity towards human recombinant 5-hydroxytryptamine 7 receptor by the displacement of [3H]-5-CT]
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 455.43, ALogP 6.48, HBA 2, HBD 1, PSA 32.34, QED 0.51
Compound (SMILES): CCN(CC)C(=O)N[C@H]1C=C2c3cccc4[nH]cc(c34)C[C@H]2N(C)C1
InChIKey: BKRGVLQUQGGVSM-KBXCAEBGSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: DRUGMATRIX: Serotonin (5-Hydroxytryptamine) 5-HT1A radioligand binding (ligand: [3H] 8-OH-DPAT)
Measurement: Ki = 0.266 nM (pChEMBL 9.569999694824219)
Descriptors: MW 338.46, ALogP 2.84, HBA 2, HBD 2, PSA 51.37, QED 0.9
Compound (SMILES): CCCN[C@@H]1Cc2cccc3nc(O)n(c23)C1
InChIKey: XTWUNLMHXDDOMD-SNVBAGLBSA-N
Target: D(3) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35462
Assay: Displacement of [3H]N-methylspiperone from human D3 receptor transfected in HEK293 cells measured after 60 mins by liquid scintillation counter
Measurement: Ki = 410 nM (pChEMBL 6.389999866485596)
Descriptors: MW 231.3, ALogP 1.67, HBA 4, HBD 2, PSA 50.08, QED 0.84
Compound (SMILES): COc1ccccc1C(=O)CCCCCN1CCN(c2noc3ccccc23)CC1
InChIKey: VRSNKCQWIMHWFX-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity of compound was tested for Dopamine receptor D4
Measurement: Ki = 3.94 nM (pChEMBL 8.399999618530273)
Descriptors: MW 407.51, ALogP 4.4, HBA 6, HBD 0, PSA 58.81, QED 0.39
Compound (SMILES): Cc1ccc(-c2ccc(S(=O)(=O)N[C@H](Cc3c[nH]c4ccccc34)C(=O)O)s2)cc1
InChIKey: ISNHZTGWQYYHNX-LJQANCHMSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 440.55, ALogP 4.18, HBA 4, HBD 3, PSA 99.26, QED 0.4
Compound (SMILES): O=C(O)[C@@H](Cc1c[nH]c2ccccc12)NS(=O)(=O)c1ccc(-c2nnn(-c3ccccc3)n2)cc1
InChIKey: NLABJQQLMHAJIL-JOCHJYFZSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 488.53, ALogP 2.78, HBA 7, HBD 3, PSA 142.86, QED 0.3
Compound (SMILES): CCCOc1ccccc1-c1cc(-c2ccc(Cl)cc2)[nH]c1-c1ccncc1
InChIKey: PYEFPJATKLHKMH-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 2840 nM (pChEMBL 5.550000190734863)
Descriptors: MW 388.9, ALogP 6.85, HBA 2, HBD 1, PSA 37.91, QED 0.39
Compound (SMILES): c1ccc2c3c([nH]c2c1)C1CCCCN1CC3
InChIKey: OURDZMSSMGUMKR-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Inhibition of binding to human D2L receptor expressed in HEK 293 cells by functional calcium assay
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 226.32, ALogP 3.25, HBA 1, HBD 1, PSA 19.03, QED 0.73
Compound (SMILES): Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O
InChIKey: ABXZOXDTHTTZJW-GFCCVEGCSA-N
Target: Alkaline phosphatase, germ cell type (SINGLE PROTEIN), Homo sapiens
UniProt: P10696
Assay: PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS activators of Mouse Intestinal Alkaline Phosphatase using Placental Alkaline Phosphatase. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2805, AID2817]
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 287.31, ALogP 1.94, HBA 5, HBD 5, PSA 92.95, QED 0.54
Compound (SMILES): N[C@H](CCC(=O)N[C@H](CSN=O)C(=O)NCC(=O)O)C(=O)O
InChIKey: HYHSBSXUHZOYLX-PHDIDXHHSA-N
Target: 4'-phosphopantetheinyl transferase ffp (SINGLE PROTEIN), Bacillus subtilis
UniProt: Q9F4F7
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) 
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 336.33, ALogP -1.72, HBA 8, HBD 5, PSA 188.25, QED 0.22
Compound (SMILES): CSc1ccc(-n2nnc(-c3ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc3)n2)cc1
InChIKey: CTGTUEAFFDISNJ-QGZVFWFLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 447.54, ALogP 2.44, HBA 8, HBD 2, PSA 127.07, QED 0.5
Compound (SMILES): CN/C(=N\S(=O)(=O)c1ccc(Cl)cc1)N1CC(c2ccccc2)C(c2ccc(Cl)cc2)=N1
InChIKey: AXJQVVLKUYCICH-UHFFFAOYSA-N
Target: Cannabinoid receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P21554
Assay: Displacement of CP-55940 binding from recombinant human cannabinoid receptor 1 expressed in CHO cells
Measurement: Ki = 25.2 nM (pChEMBL 7.599999904632568)
Descriptors: MW 487.41, ALogP 4.76, HBA 3, HBD 1, PSA 74.13, QED 0.43
Compound (SMILES): N=C(N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
InChIKey: MIDRZAUOYQDRRT-QGZVFWFLSA-N
Target: Urokinase plasminogen activator surface receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P49616
Assay: Enzyme Assay: Inhibition constant of the compound against Plasminogen activator urokinase
Measurement: Ki = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 447.52, ALogP -0.82, HBA 6, HBD 6, PSA 174.47, QED 0.19
Compound (SMILES): C[C@H](NC(=O)[C@@H](CO)NS(=O)(=O)Cc1ccccc1)C(=O)NCc1ccc(C(=N)N)cc1
InChIKey: QJNHUFOFEMCMGR-KBXCAEBGSA-N
Target: Tissue-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00750
Assay: Inhibition of recombinant tPA using H-D-Ile-Pro-Arg-pNA.2HCl as substrate preincubated for 15 mins prior substrate addition measured for 10 mins by spectrophotometry
Measurement: Ki = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 461.54, ALogP -0.43, HBA 6, HBD 6, PSA 174.47, QED 0.2
Compound (SMILES): CSc1ccc(-c2ccc(S(=O)(=O)N[C@@H](C(=O)O)C(C)C)cc2)cc1
InChIKey: JDHBSANRAFEDMI-QGZVFWFLSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Homo sapiens
UniProt: P12821
Assay: Inhibitory activity against Angiotensin I converting enzyme
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 379.5, ALogP 3.46, HBA 4, HBD 2, PSA 83.47, QED 0.72
Compound (SMILES): Clc1ccc(-c2cc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XUJSRSRKGLTVPA-UHFFFAOYSA-N
Target: Mitogen-activated protein kinase 14 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16539
Assay: Inhibitory activity against p38-alpha kinase
Measurement: IC50 = 160 nM (pChEMBL 6.800000190734863)
Descriptors: MW 365.26, ALogP 6.72, HBA 1, HBD 1, PSA 28.68, QED 0.43