lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: GABA A receptor alpha-3/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P34903
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha3beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 47.4 nM (pChEMBL 7.320000171661377)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNCC2)cc1
InChIKey: WBZWKNANAPPRNN-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.39, ALogP 4.3, HBA 5, HBD 3, PSA 86.36, QED 0.49
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-SHQCIBLASA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta
Measurement: IC50 = 32000 nM (pChEMBL 4.5)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2)cc1
InChIKey: DZESXFZAOQEIBS-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 469.37, ALogP 5.49, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)N
InChIKey: RTAQWGSGYVZCLM-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.35, ALogP 4.22, HBA 4, HBD 4, PSA 124.2, QED 0.32
Compound (SMILES): CNc1ccc(S(N)(=O)=O)cc1
InChIKey: FJVAYUUWTJKKNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Ki value against human carbonic anhydrase II (hCA II)
Measurement: Ki = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 186.24, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): O=C(CCCNC(=O)CC(c1ccccc1)(c1ccccc1)c1ccccc1)NCCC(=O)NCC1CCCN(CC2CCCCC2)C1
InChIKey: KUKJOLRCPDCJAJ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M5 (SINGLE PROTEIN), Homo sapiens
UniProt: P08912
Assay: Binding affinity (Ki) against binding of [3H]NMS using membranes from CHO cells expressing cloned human Muscarinic acetylcholine receptor M5
Measurement: Ki = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 650.91, ALogP 6.22, HBA 4, HBD 3, PSA 90.54, QED 0.13
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCOCC2)cc1
InChIKey: MFXLFNUKBQSCAW-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.37, ALogP 4.73, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Target: Thromboxane A2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21731
Assay: Antagonist activity at human TBXA2R in an in vitro cell-based assay measured by fluorescence spectroscopy
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.27, ALogP 2.97, HBA 3, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Displacement of [3H]-SCH23390 from wild type human D1R expressed in HEK293 cell membranes incubated for 90 mins by scintillation counting based competition radioligand binding assay
Measurement: Ki = 15 nM (pChEMBL 7.820000171661377)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XUUKJPBPIUZXMS-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.43, ALogP 4.89, HBA 5, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SWZFTDYOTKYQHS-IHKRANBOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-OQHSHRKDSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta
Measurement: IC50 = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIKey: IMHVAYCIQQZEOV-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 527.41, ALogP 5.19, HBA 5, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N
Target: Lysophosphatidylserine lipase ABHD12 (SINGLE PROTEIN), Homo sapiens
UniProt: Q8N2K0
Assay: Inhibition of recombinant ABHD12 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: QWEVSVIZUBGYOE-HXUWFJFHSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 402.5, ALogP 5.37, HBA 3, HBD 3, PSA 82.8, QED 0.42
Compound (SMILES): CNCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HVZQBAZMFIUZBO-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 486.4, ALogP 4.54, HBA 5, HBD 3, PSA 86.36, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: YDDUXXXBYNOVBK-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 555.46, ALogP 5.67, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(F)cc1F
InChIKey: MTBMFGLKEXFYMH-HSZRJFAPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki = 2250 nM (pChEMBL 5.650000095367432)
Descriptors: MW 441.49, ALogP 5.74, HBA 2, HBD 4, PSA 80.35, QED 0.2
Compound (SMILES): COc1ccc(C(=N)N[C@H](Cc2c[nH]c3ccccc23)c2nc(-c3ccccc3)c[nH]2)cc1
InChIKey: FPROEWGCWWRFDP-XMMPIXPASA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki = 1620 nM (pChEMBL 5.789999961853027)
Descriptors: MW 435.53, ALogP 5.47, HBA 3, HBD 4, PSA 89.58, QED 0.2
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@]1(NC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc2ccc(O)cc2)CCc2ccccc2C1)C(=O)N[C@H](C(=O)NCC(N)=O)[C@@H](C)CC
InChIKey: WNVWQEYGDYDQLY-UHMNGFMKSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P34975
Assay: The binding affinity was measured using [3H]- U-69593 against Opioid receptor kappa 1 of rat brain
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 822.96, ALogP -0.57, HBA 10, HBD 10, PSA 301.24, QED 0.08
Compound (SMILES): NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: DCFDUOQEXJUDGR-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 415.28, ALogP 4.35, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CN(CC(=O)O)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HYRCDHDYZCEOBC-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 487.34, ALogP 4.41, HBA 5, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)c1ccccc1
InChIKey: PBDCKQYPVQLECO-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 532.43, ALogP 6.35, HBA 4, HBD 3, PSA 98.18, QED 0.19
Compound (SMILES): O=C1Nc2ccccc2/C1=C1\CCc2cc(O)ccc21
InChIKey: VZCJCGYMMSXPBM-SSZFMOIBSA-N
Target: Luciferin 4-monooxygenase (SINGLE PROTEIN), Photinus pyralis
UniProt: P08659
Assay: GSK_PKIS: Inhibition of Firefly Luciferase (Data from PubChem: AID 652016) [NIH NCATS]
Measurement: AC50 = 5168.2 nM (pChEMBL 5.289999961853027)
Descriptors: MW 263.3, ALogP 3.2, HBA 2, HBD 2, PSA 49.33, QED 0.72
Compound (SMILES): CCOC(=O)CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GDKRARGNTXXOJO-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 515.4, ALogP 4.89, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): N=C(N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1)c1ccc(C(F)(F)F)cc1
InChIKey: JMEVASSKPVTRFP-HSZRJFAPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki = 2120 nM (pChEMBL 5.670000076293945)
Descriptors: MW 473.5, ALogP 6.48, HBA 2, HBD 4, PSA 80.35, QED 0.17
Compound (SMILES): CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: YUKVIEGEWGDWPM-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 457.36, ALogP 5.34, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WPXKFLHKZJEIDR-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.39, ALogP 5.73, HBA 4, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): O=C(Nc1ccc(F)cc1F)N[C@H](Cc1c[nH]c2ccccc12)c1nc(-c2ccccc2)c[nH]1
InChIKey: JZBDUKNRWKGIPH-HSZRJFAPSA-N
Target: Somatostatin receptor type 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P35346
Assay: Inhibition of human sst5 receptor expressed in CHO cells
Measurement: Ki = 3650 nM (pChEMBL 5.440000057220459)
Descriptors: MW 457.48, ALogP 5.94, HBA 2, HBD 4, PSA 85.6, QED 0.25
Compound (SMILES): CN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IZXOLASPDBAOGH-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 473.36, ALogP 4.32, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C[n+]2ccccc2)cc1
InChIKey: URJLCNVNSLJDKB-UHFFFAOYSA-O
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 478.36, ALogP 5.23, HBA 3, HBD 2, PSA 74.97, QED 0.37
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
InChIKey: NVVUNCYOVFKRLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor delta (SINGLE PROTEIN), Homo sapiens
UniProt: Q03181
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR delta receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.03, ALogP 7.29, HBA 5, HBD 1, PSA 72.56, QED 0.17
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: WLJNZVDCPSBLRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 by DMR assay
Measurement: EC50 = 2.1 nM (pChEMBL 8.680000305175781)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
InChIKey: FBXIHZSULWMHJY-UHFFFAOYSA-N
Target: Coagulation factor XI (SINGLE PROTEIN), Homo sapiens
UniProt: P03951
Assay: Inhibition of human F11a
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 568.87, ALogP 5.43, HBA 8, HBD 2, PSA 105.15, QED 0.39
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P22303
Assay: Compound was evaluated for inhibition of human ACHE in an vitro cell free assay measured by absorbance method
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 2.55, HBA 6, HBD 3, PSA 80.18, QED 0.72
Compound (SMILES): C[N+]1(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CCCC1
InChIKey: BIWNMAJWUHHCTH-UHFFFAOYSA-O
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.41, ALogP 5.63, HBA 3, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: RXXJCAFIVBRMFT-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.41, ALogP 4.82, HBA 5, HBD 3, PSA 100.35, QED 0.45
Compound (SMILES): N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QTXVVWRWTOUXLI-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: Inhibitory activity against trypsin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.66, HBA 5, HBD 3, PSA 107.41, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIKey: CEGMMABBTNUSIO-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.42, ALogP 4.66, HBA 5, HBD 3, PSA 131.25, QED 0.32
Compound (SMILES): O=C(N[C@@H]1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-QRIPLOBPSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-LFHRXCRSSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-RPLLCQBOSA-N
Target: Protein kinase C delta type (SINGLE PROTEIN), Homo sapiens
UniProt: Q05655
Assay: Inhibition of protein kinase C delta
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): C[N+](C)(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QQJRQLNVCYHBED-UHFFFAOYSA-O
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.37, ALogP 5.1, HBA 3, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-OAHLLOKOSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Half-maximal inhibition of [3H]- Ketanserin binding to 5-hydroxytryptamine 2A receptor in rat cerebral cortex homogenate
Measurement: Ki = 1.479 nM (pChEMBL 8.829999923706055)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCN=C2S)cc1
InChIKey: TVYRWIQHXGCPIG-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.41, ALogP 4.99, HBA 5, HBD 3, PSA 86.69, QED 0.42
Compound (SMILES): CC(=O)NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: KTYNKAIXVXBDAA-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 472.33, ALogP 4.03, HBA 5, HBD 4, PSA 112.22, QED 0.39
Compound (SMILES): COC(=O)C1C2CC[C@H](C[C@@H]1OC(=O)c1ccccc1)N2Cc1ccccc1
InChIKey: XYKATAPFAYNVFX-OSIBBQKWSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23977
Assay: Inhibition of [3H]dopamine uptake at dopamine transporter.
Measurement: IC50 = 77 nM (pChEMBL 7.110000133514404)
Descriptors: MW 379.46, ALogP 3.44, HBA 5, HBD 0, PSA 55.84, QED 0.75
Compound (SMILES): Cc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: RLPMXJWKLTTXDD-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31390
Assay: In vitro binding affinity towards Histamine H1 receptor of rat frontal cortex homogenate by using radioligand [3H]pyrilamine
Measurement: Ki = 2.7 nM (pChEMBL 8.569999694824219)
Descriptors: MW 311.45, ALogP 3.46, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): Cc1cc(-c2ccc(N=Nc3c(S(=O)(=O)[O-])cc4cc(S(=O)(=O)[O-])cc(N)c4c3O)c(C)c2)ccc1N=Nc1c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])cc(N)c2c1O.[Na+].[Na+].[Na+].[Na+]
InChIKey: GLNADSQYFUSGOU-UHFFFAOYSA-J
Target: Large T antigen (SINGLE PROTEIN), Simian virus 40
UniProt: P03070
Assay: PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288]
Measurement: IC50  2380 nM (pChEMBL 5.623000144958496)
Descriptors: MW 872.89, ALogP 6.67, HBA 16, HBD 8, PSA 359.42, QED 0.04
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I
InChIKey: AAORACFZMYMFCG-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 = 7943.28 nM (pChEMBL 5.099999904632568)
Descriptors: MW 419.3, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNC2=O)cc1
InChIKey: YPBGZCLFPSBVFK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.42, HBA 4, HBD 3, PSA 103.43, QED 0.48
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2=O)cc1
InChIKey: VLXLMPYSBVXLCX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.36, ALogP 5.02, HBA 4, HBD 2, PSA 91.4, QED 0.52
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCS1
InChIKey: ADGAJIWADBZGQI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 514.44, ALogP 5.43, HBA 6, HBD 2, PSA 86.69, QED 0.46
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCO1
InChIKey: ANDLTDXLDXVFIY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.37, ALogP 4.71, HBA 6, HBD 2, PSA 95.92, QED 0.51
Compound (SMILES): CN(CCN(C)C(=N)N)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: UGACPOVJDYQPKA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 528.44, ALogP 4.15, HBA 5, HBD 4, PSA 127.44, QED 0.24
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C1=NCCN1
InChIKey: LKRLIBXSIGYTGP-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 497.39, ALogP 4.28, HBA 6, HBD 3, PSA 98.72, QED 0.47
Compound (SMILES): C/N=C(/NC)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: OLGYOUAJYXOHRV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.53, HBA 4, HBD 3, PSA 98.72, QED 0.34
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(O)CC2)cc1
InChIKey: ZFXIPUDGJMMPJY-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 499.4, ALogP 4.85, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): CC(=N)N(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: NOISQJMTOKEJSD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 527.46, ALogP 5.25, HBA 5, HBD 3, PSA 101.42, QED 0.26
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1
InChIKey: FPPFXZVOJMZPIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase CSK (SINGLE PROTEIN), Homo sapiens
UniProt: P41240
Assay: Tested for inhibition of protein tyrosine kinase Csk phosphorylation in intact cells
Measurement: IC50 > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 417.47, ALogP 2.33, HBA 7, HBD 3, PSA 115.29, QED 0.43
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCCC2)cc1
InChIKey: NSLIMXNKWQGFHB-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 483.4, ALogP 5.88, HBA 4, HBD 2, PSA 74.33, QED 0.46
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNVTXUPCTQRIEV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 443.33, ALogP 4.95, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): Nc1nc2[nH]c(S)nc2c(=O)[nH]1
InChIKey: JHEKNTQSGTVPAO-UHFFFAOYSA-N
Target: Dihydropteroate synthase (SINGLE PROTEIN), Bacteria
UniProt: P0AC13
Assay: Binding affinity to Escherichia coli DHPS by surface plasmon resonance analysis
Measurement: Kd = 76200 nM (pChEMBL 4.119999885559082)
Descriptors: MW 183.2, ALogP -0.48, HBA 5, HBD 4, PSA 100.45, QED 0.41
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccccc32)CC1
InChIKey: JFLBTRDHDHTNGX-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: In vitro binding affinity towards Dopamine receptor D2 in rat tissue homogenate using [3H]-spiperone as radioligand
Measurement: Ki = 17 nM (pChEMBL 7.769999980926514)
Descriptors: MW 297.43, ALogP 3.16, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C/N=C(/N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZZWYWUIPVCUVLM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.38, ALogP 4.27, HBA 4, HBD 3, PSA 112.71, QED 0.36
Compound (SMILES): CC(=O)C1=C(O)C=C2Oc3c(C(C)=O)c(O)c(C)c(O)c3[C@@]2(C)C1=O
InChIKey: WEYVVCKOOFYHRW-SFHVURJKSA-N
Target: Enoyl-[acyl-carrier-protein] reductase [NADH] FabI (SINGLE PROTEIN), Escherichia coli K-12
UniProt: P0AEK4
Assay: Inhibition of Escherichia coli FabI using 2-dodecenoyl-CoA as substrate at pH 8
Measurement: IC50 = 47000 nM (pChEMBL 4.329999923706055)
Descriptors: MW 344.32, ALogP 2.13, HBA 7, HBD 3, PSA 121.13, QED 0.55
Compound (SMILES): C#Cc1ccc2c(c1)C(c1ccccc1)=NCC(=O)N2C
InChIKey: FESCSZDQOFYRDR-UHFFFAOYSA-N
Target: Gamma-aminobutyric acid receptor subunit alpha-5/beta-2/gamma-2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P18507
Assay: Displacement of [3H]flunitrazepam from human recombinant alpha5beta2gamma2 GABAA receptor expressed in HEK cell membrane by competitive radioligand binding assay
Measurement: Ki = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 274.32, ALogP 2.48, HBA 2, HBD 0, PSA 32.67, QED 0.74
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCNCC2)cc1
InChIKey: WBZWKNANAPPRNN-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.39, ALogP 4.3, HBA 5, HBD 3, PSA 86.36, QED 0.49
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-SHQCIBLASA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCCC2)cc1
InChIKey: DZESXFZAOQEIBS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 469.37, ALogP 5.49, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)N
InChIKey: RTAQWGSGYVZCLM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.35, ALogP 4.22, HBA 4, HBD 4, PSA 124.2, QED 0.32
Compound (SMILES): CNc1ccc(S(N)(=O)=O)cc1
InChIKey: FJVAYUUWTJKKNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Ki value against human carbonic anhydrase XII (hCA XII)
Measurement: Ki = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 186.24, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCOCC2)cc1
InChIKey: MFXLFNUKBQSCAW-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 485.37, ALogP 4.73, HBA 5, HBD 2, PSA 83.56, QED 0.53
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Target: Adenosine receptor A3 (SINGLE PROTEIN), Homo sapiens
UniProt: P0DMS8
Assay: Binding affinity towards human ADORA3 (agonistic activity) in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.27, ALogP 2.97, HBA 3, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-UHFFFAOYSA-N
Target: D(1B) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21918
Assay: Agonist activity at D5R (unknown origin) expressed in HEK293 cells assessed as effect on cAMP accumulation incubated for 10 mins by Gs-cAMP Glosensor assay
Measurement: EC50 = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): CN(C)CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: XUUKJPBPIUZXMS-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.43, ALogP 4.89, HBA 5, HBD 2, PSA 77.57, QED 0.44
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SWZFTDYOTKYQHS-IHKRANBOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon
Measurement: IC50 = 480 nM (pChEMBL 6.320000171661377)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-OQHSHRKDSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCC(C(=O)O)CC2)cc1
InChIKey: IMHVAYCIQQZEOV-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 527.41, ALogP 5.19, HBA 5, HBD 3, PSA 111.63, QED 0.39
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N
Target: Neutral cholesterol ester hydrolase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q6PIU2
Assay: Inhibition of recombinant KIAA1363 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): CNCCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HVZQBAZMFIUZBO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 486.4, ALogP 4.54, HBA 5, HBD 3, PSA 86.36, QED 0.41
Compound (SMILES): CCOC(=O)C1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: YDDUXXXBYNOVBK-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 555.46, ALogP 5.67, HBA 6, HBD 2, PSA 100.63, QED 0.35
Compound (SMILES): NCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: DCFDUOQEXJUDGR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 415.28, ALogP 4.35, HBA 4, HBD 3, PSA 97.11, QED 0.58
Compound (SMILES): CN(CC(=O)O)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: HYRCDHDYZCEOBC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 487.34, ALogP 4.41, HBA 5, HBD 3, PSA 111.63, QED 0.43
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)c1ccccc1
InChIKey: PBDCKQYPVQLECO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 532.43, ALogP 6.35, HBA 4, HBD 3, PSA 98.18, QED 0.19
Compound (SMILES): CCOC(=O)CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: GDKRARGNTXXOJO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 515.4, ALogP 4.89, HBA 6, HBD 2, PSA 100.63, QED 0.39
Compound (SMILES): CCN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: YUKVIEGEWGDWPM-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 457.36, ALogP 5.34, HBA 4, HBD 2, PSA 74.33, QED 0.5
Compound (SMILES): CCN(CC)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: WPXKFLHKZJEIDR-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 471.39, ALogP 5.73, HBA 4, HBD 2, PSA 74.33, QED 0.44
Compound (SMILES): CN(CCO)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: IZXOLASPDBAOGH-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 473.36, ALogP 4.32, HBA 5, HBD 3, PSA 94.56, QED 0.45
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(C[n+]2ccccc2)cc1
InChIKey: URJLCNVNSLJDKB-UHFFFAOYSA-O
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 478.36, ALogP 5.23, HBA 3, HBD 2, PSA 74.97, QED 0.37
Compound (SMILES): CCCc1c(OCCCSc2ccc(CC(=O)O)cc2Cl)ccc2c(-c3ccccc3)noc12
InChIKey: NVVUNCYOVFKRLC-UHFFFAOYSA-N
Target: Peroxisome proliferator-activated receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: Q07869
Assay: Agonistic activity was determined in COS1 cells transfected with GAL 4-PPAR alpha receptor
Measurement: EC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 496.03, ALogP 7.29, HBA 5, HBD 1, PSA 72.56, QED 0.17
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: WLJNZVDCPSBLRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO-K1 cells after 90 mins by beta-arrestin 2 recruitment assay
Measurement: EC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
InChIKey: FBXIHZSULWMHJY-UHFFFAOYSA-N
Target: Urokinase-type plasminogen activator (SINGLE PROTEIN), Homo sapiens
UniProt: P00749
Assay: Inhibition of human urokinase
Measurement: Ki > 5000 nM (pChEMBL 5.301000118255615)
Descriptors: MW 568.87, ALogP 5.43, HBA 8, HBD 2, PSA 105.15, QED 0.39
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Binding affinity towards human SLC6A2 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 2.55, HBA 6, HBD 3, PSA 80.18, QED 0.72
Compound (SMILES): C[N+]1(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CCCC1
InChIKey: BIWNMAJWUHHCTH-UHFFFAOYSA-O
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.41, ALogP 5.63, HBA 3, HBD 2, PSA 71.09, QED 0.45
Compound (SMILES): NC1CCN(Cc2ccc(C(=O)Nc3ccc(Cl)cc3C(=O)Nc3ccc(Cl)cn3)cc2)CC1
InChIKey: RXXJCAFIVBRMFT-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 498.41, ALogP 4.82, HBA 5, HBD 3, PSA 100.35, QED 0.45
Compound (SMILES): N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QTXVVWRWTOUXLI-UHFFFAOYSA-N
Target: Vitamin K-dependent protein C (SINGLE PROTEIN), Homo sapiens
UniProt: P04070
Assay: Inhibitory activity against activated protein C
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.66, HBA 5, HBD 3, PSA 107.41, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIKey: CEGMMABBTNUSIO-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q01177
Assay: Inhibitory activity against plasmin was determined
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 551.42, ALogP 4.66, HBA 5, HBD 3, PSA 131.25, QED 0.32
Compound (SMILES): O=C(N[C@@H]1CNCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: YIZRPXUMLQCIMQ-QRIPLOBPSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon
Measurement: IC50 = 10 nM (pChEMBL 8)
Descriptors: MW 522.47, ALogP 1.37, HBA 10, HBD 7, PSA 202.72, QED 0.17
Compound (SMILES): O=C(N[C@@H]1c2ccccc2CC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-LFHRXCRSSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon
Measurement: IC50 = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-RPLLCQBOSA-N
Target: Protein kinase C epsilon type (SINGLE PROTEIN), Homo sapiens
UniProt: Q02156
Assay: Inhibition of protein kinase C epsilon
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): C[N+](C)(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QQJRQLNVCYHBED-UHFFFAOYSA-O
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 458.37, ALogP 5.1, HBA 3, HBD 2, PSA 71.09, QED 0.51
Compound (SMILES): CN1CCN([C@@H]2Cn3cccc3Sc3ccc(Cl)cc32)CC1
InChIKey: YQXNPUPTPJOJOV-OAHLLOKOSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Half-maximal inhibition of [3H]-SCH- 23390 binding to Dopamine receptor D1 in rat striatal homogenate
Measurement: Ki = 16.22 nM (pChEMBL 7.789999961853027)
Descriptors: MW 333.89, ALogP 3.59, HBA 4, HBD 0, PSA 11.41, QED 0.79
Compound (SMILES): O=C(Nc1ccc(Cl)cc1C(=O)Nc1ccc(Cl)cn1)c1ccc(CN2CCN=C2S)cc1
InChIKey: TVYRWIQHXGCPIG-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 500.41, ALogP 4.99, HBA 5, HBD 3, PSA 86.69, QED 0.42
Compound (SMILES): CC(=O)NNCc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: KTYNKAIXVXBDAA-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 472.33, ALogP 4.03, HBA 5, HBD 4, PSA 112.22, QED 0.39
Compound (SMILES): Cc1ccc2n1C=C(N1CCN(C)CC1)c1ccccc1S2
InChIKey: RLPMXJWKLTTXDD-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: In vitro binding affinity towards M1 receptor of rat frontal cortex homogenate by using radioligand [3H]QNB
Measurement: Ki = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 311.45, ALogP 3.46, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): CCCCCCCCC(=O)NCc1cc(OC)c(O)cc1I
InChIKey: AAORACFZMYMFCG-UHFFFAOYSA-N
Target: Cytochrome P450 3A4 (SINGLE PROTEIN), Homo sapiens
UniProt: P08684
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 3162.28 nM (pChEMBL 5.5)
Descriptors: MW 419.3, ALogP 4.37, HBA 3, HBD 2, PSA 58.56, QED 0.44
Compound (SMILES): COc1cccc(-c2cn(-c3ccc(CC(=O)NCCO)cc3)c3ncnc(N)c23)c1
InChIKey: FPPFXZVOJMZPIB-UHFFFAOYSA-N
Target: Proto-oncogene tyrosine-protein kinase Src (SINGLE PROTEIN), Homo sapiens
UniProt: P12931
Assay: Inhibition of c-Src
Measurement: IC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 417.47, ALogP 2.33, HBA 7, HBD 3, PSA 115.29, QED 0.43
Compound (SMILES): CN(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: MNVTXUPCTQRIEV-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibitory activity against Coagulation factor X
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 443.33, ALogP 4.95, HBA 4, HBD 2, PSA 74.33, QED 0.57
Compound (SMILES): CN1CCN(C2=Cn3cccc3Sc3ccccc32)CC1
InChIKey: JFLBTRDHDHTNGX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Homo sapiens
UniProt: P28223
Assay: In vitro binding affinity towards 5-hydroxytryptamine 2A receptor in human using [3H]ketanserin as radioligand
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 297.43, ALogP 3.16, HBA 4, HBD 0, PSA 11.41, QED 0.8
Compound (SMILES): C/N=C(/N)N(C)Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: ZZWYWUIPVCUVLM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 485.38, ALogP 4.27, HBA 4, HBD 3, PSA 112.71, QED 0.36
Compound (SMILES): O=C(N[C@@H]1c2ccccc2C[C@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: NNVINYYJNCKGRA-SHQCIBLASA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of protein kinase C eta
Measurement: IC50 = 35000 nM (pChEMBL 4.460000038146973)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): CN(Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1)C(=N)N
InChIKey: RTAQWGSGYVZCLM-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: In vitro inhibitory activity against Coagulation factor X
Measurement: Ki = 0.1 nM (pChEMBL 10)
Descriptors: MW 471.35, ALogP 4.22, HBA 4, HBD 4, PSA 124.2, QED 0.32
Compound (SMILES): CNc1ccc(S(N)(=O)=O)cc1
InChIKey: FJVAYUUWTJKKNC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition of carbonic anhydrase II (unknown origin)
Measurement: Ki = 141.25 nM (pChEMBL 6.849999904632568)
Descriptors: MW 186.24, ALogP 0.38, HBA 3, HBD 2, PSA 72.19, QED 0.7
Compound (SMILES): CC(C(=O)O)c1ccc2c(c1)Cc1cccnc1O2
InChIKey: TVQZAMVBTVNYLA-UHFFFAOYSA-N
Target: Histamine H3 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: Q9Y5N1
Assay: Binding affinity towards human HRH3 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 255.27, ALogP 2.97, HBA 3, HBD 1, PSA 59.42, QED 0.76
Compound (SMILES): Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1
InChIKey: GHWJEDJMOVUXEC-UHFFFAOYSA-N
Target: Survival motor neuron protein (SINGLE PROTEIN), Homo sapiens
UniProt: Q16637
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) 
Measurement: Potency = 35481.3 nM (pChEMBL 4.449999809265137)
Descriptors: MW 289.76, ALogP 3.03, HBA 3, HBD 3, PSA 52.49, QED 0.71
Compound (SMILES): O=C(N[C@@H]1Cc2ccccc2C1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: SWZFTDYOTKYQHS-IHKRANBOSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of protein kinase C eta
Measurement: IC50 < 25 nM (pChEMBL 7.6020002365112305)
Descriptors: MW 569.52, ALogP 3.69, HBA 9, HBD 6, PSA 190.69, QED 0.14
Compound (SMILES): O=C(N[C@@H]1CCCC1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
InChIKey: IRGJDPZJEUYSKS-OQHSHRKDSA-N
Target: Protein kinase C eta type (SINGLE PROTEIN), Homo sapiens
UniProt: P24723
Assay: Inhibition of protein kinase C eta
Measurement: IC50 = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 521.48, ALogP 2.95, HBA 9, HBD 6, PSA 190.69, QED 0.2
Compound (SMILES): CCCCCCCCCCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](CC(C)C)NC=O
InChIKey: AHLBNYSZXLDEJQ-FWEHEUNISA-N
Target: Platelet-activating factor acetylhydrolase (SINGLE PROTEIN), Homo sapiens
UniProt: Q13093
Assay: Inhibition of recombinant PLA2g7 transfected in HEK293T cells by SDS-PAGE using rhodamine-tagged FP probe
Measurement: IC50 = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 495.75, ALogP 6.88, HBA 5, HBD 1, PSA 81.7, QED 0.09
Compound (SMILES): O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIKey: WLJNZVDCPSBLRP-UHFFFAOYSA-N
Target: G-protein coupled receptor 35 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9HC97
Assay: Agonist activity at human GPR35 expressed in CHO-K1 cells by DMR assay
Measurement: EC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.38, ALogP 4.39, HBA 4, HBD 4, PSA 115.06, QED 0.41
Compound (SMILES): COc1cc(Cl)cc(C(=O)Nc2ccc(Cl)cn2)c1NC(=O)c1scc(CN(C)C2=NCCO2)c1Cl
InChIKey: FBXIHZSULWMHJY-UHFFFAOYSA-N
Target: Coagulation factor V (SINGLE PROTEIN), Homo sapiens
UniProt: P12259
Assay: Inhibition of human aPC
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 568.87, ALogP 5.43, HBA 8, HBD 2, PSA 105.15, QED 0.39
Compound (SMILES): COc1cc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
InChIKey: RGVPOXRFEPSFGH-AWEZNQCLSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P31645
Assay: Binding affinity towards human SLC6A4 in an in vitro assay with cellular components measured by scintillation counting
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 345.4, ALogP 2.55, HBA 6, HBD 3, PSA 80.18, QED 0.72
Compound (SMILES): N=C1OCCN1Cc1ccc(C(=O)Nc2ccc(Cl)cc2C(=O)Nc2ccc(Cl)cn2)cc1
InChIKey: QTXVVWRWTOUXLI-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibitory activity against plasmin.
Measurement: IC50 > 11000 nM (pChEMBL 4.959000110626221)
Descriptors: MW 484.34, ALogP 4.66, HBA 5, HBD 3, PSA 107.41, QED 0.47
Compound (SMILES): NS(=O)(=O)c1ccccc1-c1ccc(C(=O)Nc2ccccc2C(=O)Nc2ccc(Br)cn2)cc1
InChIKey: CEGMMABBTNUSIO-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Inhibitory activity against kallikrein was determined
Measurement: IC50 = 2100 nM (pChEMBL 5.679999828338623)
Descriptors: MW 551.42, ALogP 4.66, HBA 5, HBD 3, PSA 131.25, QED 0.32