lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: YYEJTQDGUKFSBP-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 79432.82 nM (pChEMBL 4.099999904632568)
Descriptors: MW 360.45, ALogP 2.82, HBA 5, HBD 0, PSA 59.08, QED 0.53
Compound (SMILES): CCCCCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)OCC)CC2)cc1
InChIKey: LSVDVSGWHKKGEU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 2691.53 nM (pChEMBL 5.570000171661377)
Descriptors: MW 432.61, ALogP 5.16, HBA 5, HBD 0, PSA 59.08, QED 0.3
Compound (SMILES): COc1c(O)c(C(=O)Nc2ccc(NC(=N)N)cc2)cc2cc3ccccc3cc12
InChIKey: CWHFSSWDHIQFGD-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 400.44, ALogP 4.26, HBA 4, HBD 5, PSA 120.46, QED 0.2
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(I)c2O)cc1
InChIKey: CMNQRWIDOWCLAC-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 496.31, ALogP 4.86, HBA 3, HBD 5, PSA 111.23, QED 0.12
Compound (SMILES): N=C(N)Nc1ccc(NC(=O)c2cc3cc4ccccc4cc3c(Br)c2O)cc1
InChIKey: JHJNAYDSHWDOOX-UHFFFAOYSA-N
Target: Plasminogen (SINGLE PROTEIN), Homo sapiens
UniProt: P00747
Assay: Inhibition of plasmin
Measurement: Ki > 75000 nM (pChEMBL 4.125)
Descriptors: MW 449.31, ALogP 5.02, HBA 3, HBD 5, PSA 111.23, QED 0.17
Compound (SMILES): CC(C)c1ccc(C(=O)N=C(N)N)cc1S(C)(=O)=O
InChIKey: IWXNYAIICFKCTM-UHFFFAOYSA-N
Target: Sodium/hydrogen exchanger 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P19634
Assay: Inhibition of NHE1 in human Platelet assessed as reduction in 22Na+ uptake
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 283.35, ALogP 0.63, HBA 3, HBD 2, PSA 115.61, QED 0.62
Compound (SMILES): COc1ccc([P@@](=O)(OCCC(F)(F)F)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: SLHHOJZYTMNFRR-WTPASJBYSA-N
Target: Matrix metalloproteinase-9 (SINGLE PROTEIN), Homo sapiens
UniProt: P14780
Assay: Inhibitory constant against recombinant human gelatinase B (Matrix metalloprotease-9)
Measurement: Ki = 411 nM (pChEMBL 6.389999866485596)
Descriptors: MW 458.37, ALogP 3.41, HBA 5, HBD 2, PSA 88.1, QED 0.38
Compound (SMILES): CCOP(=O)(N[C@H](CCC(=O)NCCc1ccccc1)C(=O)NO)c1ccc(OC)cc1
InChIKey: IPBVPRHDESNKFG-FTHRPBJHSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human Matrix metalloprotease-3
Measurement: Ki = 7.29 nM (pChEMBL 8.140000343322754)
Descriptors: MW 463.47, ALogP 2.15, HBA 6, HBD 4, PSA 125.99, QED 0.2
Compound (SMILES): CCCCCN(CCCCC)C(=O)N1CCN(C(=O)N(c2ccccc2)c2ccccc2)[C@@H](C(=O)O)C1
InChIKey: OCZZSQRGBFEJLE-AREMUKBSSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P35351
Assay: Inhibition of Angiotensin II receptor, type 2 in rat midbrain using [125I]-Sar1,Ile8 angiotensin II binding assay
Measurement: IC50 = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 508.66, ALogP 5.82, HBA 3, HBD 1, PSA 84.4, QED 0.39
Compound (SMILES): CC(C)CC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: SREKTZDGSCHVQR-IBWPONPFSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 406.56, ALogP 4.28, HBA 4, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): COC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: SBXPRGGYMRGODQ-IRLDBZIGSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki = 482 nM (pChEMBL 6.320000171661377)
Descriptors: MW 478.51, ALogP 2.71, HBA 7, HBD 3, PSA 130.09, QED 0.35
Compound (SMILES): CCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: RBLCSCFFNCADJO-CLYVBNDRSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory constant against recombinant human Matrix metalloprotease-1
Measurement: Ki = 4.59 nM (pChEMBL 8.34000015258789)
Descriptors: MW 390.38, ALogP 2.48, HBA 5, HBD 2, PSA 88.1, QED 0.45
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@](N)(CC(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: LZYMCZBJTXXZLJ-QHCPKHFHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 420.47, ALogP 2.45, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): Cc1cc(=O)[nH]c2ccccc12
InChIKey: APLVPBUBDFWWAD-UHFFFAOYSA-N
Target: Poly [ADP-ribose] polymerase tankyrase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H2K2
Assay: Inhibition of auto-PARsylation of GST-tagged TNKS2 PARP domain (947 to 1162) (unknown origin) expressed in Escherichia coli BL21(DE3) after 2 hrs by LC/MS analysis
Measurement: IC50 = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 159.19, ALogP 1.84, HBA 1, HBD 1, PSA 32.86, QED 0.62
Compound (SMILES): CN(CC1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2)c1ccccc1
InChIKey: FQCPNKOAAITTSG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: Ki = 12000 nM (pChEMBL 4.920000076293945)
Descriptors: MW 399.47, ALogP 2.11, HBA 5, HBD 1, PSA 86.79, QED 0.78
Compound (SMILES): CCCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-YYEGTTEGSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CCC1([C@@H](O)C/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2C/C=C\CCCC(=O)O)CCC1
InChIKey: IQROZTCDGGUBKB-YJCCYYOKSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 378.51, ALogP 3.64, HBA 4, HBD 3, PSA 94.83, QED 0.38
Compound (SMILES): N=C(N)c1cc2c(I)cccc2s1
InChIKey: YERQOXAYAFWFEJ-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of factor 10 by amidolytic assay
Measurement: Ki = 22000 nM (pChEMBL 4.659999847412109)
Descriptors: MW 302.14, ALogP 2.79, HBA 2, HBD 2, PSA 49.87, QED 0.47
Compound (SMILES): O=C1C(=O)N(Cc2ccccc2)c2ccc([N+](=O)[O-])cc21
InChIKey: KRWGZAGTABTYNO-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 282.25, ALogP 2.32, HBA 4, HBD 0, PSA 80.52, QED 0.49
Compound (SMILES): COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2
InChIKey: SLQMNVJNDYLJSF-VIFPVBQESA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibition of caspase 3
Measurement: IC50 = 84.9 nM (pChEMBL 7.070000171661377)
Descriptors: MW 324.36, ALogP 0.62, HBA 5, HBD 1, PSA 92.78, QED 0.82
Compound (SMILES): CCCCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O
InChIKey: XEYBRNLFEZDVAW-GKEZHNTDSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 352.47, ALogP 3.25, HBA 4, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2CCCCCCC(=O)O)CCC1
InChIKey: PAYNQYXOKJDXAV-PMHJYTGQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Binding affinity towards mouse Prostanoid EP3 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 394.55, ALogP 4.26, HBA 4, HBD 3, PSA 94.83, QED 0.32
Compound (SMILES): CN1C(=O)C(=O)c2cc([N+](=O)[O-])ccc21
InChIKey: JPTDPTOWOMFBRY-UHFFFAOYSA-N
Target: Caspase-2 (SINGLE PROTEIN), Homo sapiens
UniProt: P42575
Assay: Inhibitory activity against caspase-2
Measurement: Ki > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 206.16, ALogP 0.75, HBA 4, HBD 0, PSA 80.52, QED 0.39
Compound (SMILES): Cc1cc(I)c(O)c(C(=O)Nc2ccc(C(=N)N)cc2)c1
InChIKey: JECHDKUWRBFZLB-UHFFFAOYSA-N
Target: Coagulation factor X (SINGLE PROTEIN), Homo sapiens
UniProt: P00742
Assay: Inhibition of coagulation factor X
Measurement: Ki = 460 nM (pChEMBL 6.340000152587891)
Descriptors: MW 395.2, ALogP 2.84, HBA 3, HBD 4, PSA 99.2, QED 0.37
Compound (SMILES): O=C1Nc2ccc(S(=O)(=O)N3CCCC3)cc2C1=O
InChIKey: QKCWUYHXHMXOLG-UHFFFAOYSA-N
Target: Caspase-3 (SINGLE PROTEIN), Homo sapiens
UniProt: P42574
Assay: Inhibitory activity against caspase-3
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 280.31, ALogP 0.61, HBA 4, HBD 1, PSA 83.55, QED 0.8
Compound (SMILES): CCCC1([C@@H](O)C/C=C/C2[C@H](O)CC(=O)[C@@H]2C/C=C/CCCC(=O)O)CCC1
InChIKey: HJVBXPOYFHMZAS-DXLHXWNHSA-N
Target: Prostaglandin E2 receptor EP4 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P32240
Assay: Binding affinity towards mouse Prostanoid EP4 receptor in CHO cells.
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.54, ALogP 4.03, HBA 4, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): CC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: JOFVFDZMGRFHQG-LJQANCHMSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 10964.78 nM (pChEMBL 4.960000038146973)
Descriptors: MW 373.5, ALogP 1.93, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CC(C)C)CC2)cc1
InChIKey: NMTPIRAMYOPHIO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 9549.93 nM (pChEMBL 5.019999980926514)
Descriptors: MW 374.57, ALogP 4.49, HBA 4, HBD 0, PSA 32.78, QED 0.4
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](N)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: DCPYFXNPRQTWHH-CTNGQTDRSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki = 446 nM (pChEMBL 6.349999904632568)
Descriptors: MW 420.47, ALogP 2.31, HBA 6, HBD 3, PSA 117.78, QED 0.42
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@@H](C(=O)NO)N4CCCC4)C3=O)cc2)c2ccccc2n1
InChIKey: FDOUDYUDNHWREP-NOZRDPDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 474.56, ALogP 3.44, HBA 6, HBD 2, PSA 95, QED 0.4
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4cnccn4)CC3)c2)cc1
InChIKey: WVEQYQHSBOYABA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 349.41, ALogP 3, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccc4)CC3)c2)cc1
InChIKey: OCWWFSWSVBBJST-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 347.44, ALogP 4.21, HBA 3, HBD 0, PSA 19.37, QED 0.7
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3Cc3ccccc3-4)CC2)nc1
InChIKey: SRKMMWQNEAUSLE-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 342.45, ALogP 3.37, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: CQTUBBGJACSDPZ-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 349.41, ALogP 3, HBA 5, HBD 0, PSA 45.15, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccc4F)CC3)c2)cc1
InChIKey: YQZMYCFYXGYDEA-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 365.43, ALogP 4.35, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): COc1cccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4cccc(OC)c4n3C)n(C)c12
InChIKey: AHAJMDDSMVHMGD-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Mus musculus
UniProt: Q01279
Assay: Inhibition of epidermal growth factor receptor (EGFR-mediated tyrosine autophosphorylation in mouse fibroblasts.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CCCC)CC2)cc1
InChIKey: CWMROIPYLYIONF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 7585.78 nM (pChEMBL 5.119999885559082)
Descriptors: MW 374.57, ALogP 4.64, HBA 4, HBD 0, PSA 32.78, QED 0.37
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CC3CC3)CC2)cc1
InChIKey: XWOZMTAARRXLLU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 18620.87 nM (pChEMBL 4.730000019073486)
Descriptors: MW 372.55, ALogP 4.25, HBA 4, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccn3C)CC2)cc1
InChIKey: CJXQVUBYAQWRHD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 11748.98 nM (pChEMBL 4.929999828338623)
Descriptors: MW 425.57, ALogP 4.02, HBA 5, HBD 0, PSA 54.78, QED 0.4
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3occc3C)CC2)cc1
InChIKey: KUPWVSPABUWQQB-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 12882.5 nM (pChEMBL 4.889999866485596)
Descriptors: MW 426.56, ALogP 4.58, HBA 5, HBD 0, PSA 62.99, QED 0.39
Compound (SMILES): C[C@@H]([C@H]1CCN(c2ccc(OCc3ccccc3)cc2)C1=O)N(O)C=O
InChIKey: VJDIWGRVXNTKIX-HNAYVOBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 567 nM (pChEMBL 6.245999813079834)
Descriptors: MW 354.41, ALogP 2.85, HBA 4, HBD 1, PSA 70.08, QED 0.47
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccco3)CC2)cc1
InChIKey: GZGINHDPANJTJY-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 19952.62 nM (pChEMBL 4.699999809265137)
Descriptors: MW 412.53, ALogP 4.27, HBA 5, HBD 0, PSA 62.99, QED 0.41
Compound (SMILES): Fc1cccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)c1
InChIKey: HSIMYBORWJJPOY-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccc(F)cc4)CC3)c2)cc1
InChIKey: INZGZBABHYINRR-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 365.43, ALogP 4.35, HBA 3, HBD 0, PSA 19.37, QED 0.69
Compound (SMILES): CCn1c(N2CCNCC2)nc2ccccc21
InChIKey: LQERTCSWJVMEIY-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 230.31, ALogP 1.47, HBA 4, HBD 1, PSA 33.09, QED 0.85
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(CCC)CC2)cc1
InChIKey: YNNQILILZIBLOF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 27542.29 nM (pChEMBL 4.559999942779541)
Descriptors: MW 360.54, ALogP 4.25, HBA 4, HBD 0, PSA 32.78, QED 0.41
Compound (SMILES): Cc1cccc(C[C@H](O)/C=C/[C@H]2[C@H](O)CC(=O)[C@@H]2SCCCSCC(=O)O)c1
InChIKey: YBAUCGTYXKRKDX-VRDFFRDUSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 100 nM (pChEMBL 7)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): Cc1ccccc1C[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: XOFHGQOZQJBUFN-MNYXPOPXSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 424.58, ALogP 2.71, HBA 6, HBD 3, PSA 94.83, QED 0.37
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3sccc3Cl)CC2)cc1
InChIKey: FFIKBIOXICZKHW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 463.04, ALogP 5.39, HBA 5, HBD 0, PSA 49.85, QED 0.33
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1SCCCSCC(=O)O
InChIKey: IWJGMNXHWPYORN-XPLDUGHQSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Evaluated for its competitive binding affinity towards mouse Prostanoid EP3 receptor in CHO cells expressing prostanoid receptor
Measurement: Ki = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 390.57, ALogP 2.74, HBA 6, HBD 3, PSA 94.83, QED 0.33
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccncc3)CC2)cc1
InChIKey: NQWIESOLCWAUTM-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 22387.21 nM (pChEMBL 4.650000095367432)
Descriptors: MW 423.56, ALogP 4.07, HBA 5, HBD 0, PSA 62.74, QED 0.4
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3ccc(C)s3)CC2)cc1
InChIKey: VJAQRKGFVIGFJD-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 8128.31 nM (pChEMBL 5.090000152587891)
Descriptors: MW 442.63, ALogP 5.05, HBA 5, HBD 0, PSA 49.85, QED 0.36
Compound (SMILES): Fc1ccc(-c2cncc(CN3CCN(c4ccccn4)CC3)c2)cc1
InChIKey: WCHWFNCOZFCZSO-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CN[C@@H](C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1)C(C)C
InChIKey: XSLVAIIZNFBGBI-OAQYLSRUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 48977.88 nM (pChEMBL 4.309999942779541)
Descriptors: MW 401.55, ALogP 2.44, HBA 5, HBD 1, PSA 61.88, QED 0.48
Compound (SMILES): c1ccc2c(c1)nc(N1CCNCC1)n2C1CC1
InChIKey: FMLVXBNJACPTIP-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 242.33, ALogP 1.78, HBA 4, HBD 1, PSA 33.09, QED 0.87
Compound (SMILES): CCCn1c(N2CCNCC2)nc2ccccc21
InChIKey: XDHIOZBDJAHMKX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 244.34, ALogP 1.86, HBA 4, HBD 1, PSA 33.09, QED 0.89
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3cccc(C)c3)cc2)CC1
InChIKey: CHEGJFNZXABNBU-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 3715.35 nM (pChEMBL 5.429999828338623)
Descriptors: MW 410.51, ALogP 3.77, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(C(C)(C)C)cc3)cc2)CC1
InChIKey: VMZMMCADYHQFBW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 1548.82 nM (pChEMBL 5.809999942779541)
Descriptors: MW 452.6, ALogP 4.76, HBA 5, HBD 0, PSA 59.08, QED 0.43
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(OC)cc3)cc2)CC1
InChIKey: NQLCAHXYVYXKBG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 8317.64 nM (pChEMBL 5.079999923706055)
Descriptors: MW 426.51, ALogP 3.47, HBA 6, HBD 0, PSA 68.31, QED 0.45
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3cccs3)CC2)cc1
InChIKey: XIDMFZPTPXURCO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 428.6, ALogP 4.74, HBA 5, HBD 0, PSA 49.85, QED 0.38
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)N4CCOCC4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: YYHIIRGQRSUJIF-NOZRDPDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki = 805 nM (pChEMBL 6.090000152587891)
Descriptors: MW 533.59, ALogP 2.39, HBA 7, HBD 3, PSA 133.33, QED 0.31
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)C(C)(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: VOKDMWUXBXSQQZ-VWNXMTODSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki = 1244 nM (pChEMBL 5.909999847412109)
Descriptors: MW 504.59, ALogP 3.51, HBA 6, HBD 3, PSA 120.86, QED 0.33
Compound (SMILES): CCCCOC(=O)N[C@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O
InChIKey: RGHQIKPHUVHVFH-NOZRDPDXSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki > 305 nM (pChEMBL 6.515999794006348)
Descriptors: MW 520.59, ALogP 3.88, HBA 7, HBD 3, PSA 130.09, QED 0.21
Compound (SMILES): COc1ccc2c(C(=O)Nc3ccccc3)c(SSc3c(C(=O)Nc4ccccc4)c4ccc(OC)cc4n3C)n(C)c2c1
InChIKey: RDOOVEMEWGTJTD-UHFFFAOYSA-N
Target: Platelet-derived growth factor receptor (PROTEIN COMPLEX), Mus musculus
UniProt: P05622
Assay: Inhibition of PDGF receptor autophosphorylation in mouse fibroblasts
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 622.77, ALogP 7.99, HBA 8, HBD 2, PSA 86.52, QED 0.16
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C3CC3)CC2)cc1
InChIKey: UAFWEWMUOVIYPG-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 31622.78 nM (pChEMBL 4.5)
Descriptors: MW 386.54, ALogP 3.77, HBA 4, HBD 0, PSA 49.85, QED 0.43
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)C(C)C)CC2)cc1
InChIKey: UVFIYINSVIEJKT-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 29512.09 nM (pChEMBL 4.53000020980835)
Descriptors: MW 388.55, ALogP 4.02, HBA 4, HBD 0, PSA 49.85, QED 0.42
Compound (SMILES): N[C@H](Cc1cc2ccccc2s1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: DRCFWAFIBAFOCV-RUZDIDTESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 15135.61 nM (pChEMBL 4.820000171661377)
Descriptors: MW 491.66, ALogP 3.98, HBA 6, HBD 1, PSA 75.87, QED 0.34
Compound (SMILES): N[C@H](Cc1cccc2ccccc12)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: BWVYMOZIPOAYMY-MUUNZHRXSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 20892.96 nM (pChEMBL 4.679999828338623)
Descriptors: MW 485.63, ALogP 3.92, HBA 5, HBD 1, PSA 75.87, QED 0.35
Compound (SMILES): O=C1C[C@@H](N2CCN(CCCOc3ccc(C(=O)C4CC4)cc3)CC2)N1
InChIKey: FDVYBGCVXDDGND-GOSISDBHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 357.45, ALogP 1.51, HBA 5, HBD 1, PSA 61.88, QED 0.43
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)[C@@H]3CCN3)CC2)cc1)C1CC1
InChIKey: KMEARAZYHMRMGA-IBGZPJMESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 12302.69 nM (pChEMBL 4.909999847412109)
Descriptors: MW 371.48, ALogP 1.55, HBA 5, HBD 1, PSA 61.88, QED 0.56
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)/C=C/c3cccnc3)cc2)CC1
InChIKey: OHFUDGRGQOZMIF-IZZDOVSWSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 25118.86 nM (pChEMBL 4.599999904632568)
Descriptors: MW 423.51, ALogP 3.52, HBA 6, HBD 0, PSA 71.97, QED 0.35
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)CCC)CC2)cc1
InChIKey: AWRHPMGJQNISSW-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 22908.68 nM (pChEMBL 4.639999866485596)
Descriptors: MW 388.55, ALogP 4.16, HBA 4, HBD 0, PSA 49.85, QED 0.4
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3cccc(F)c3F)cc2)CC1
InChIKey: GNMIPEYDMWERLO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 17378.01 nM (pChEMBL 4.760000228881836)
Descriptors: MW 432.47, ALogP 3.74, HBA 5, HBD 0, PSA 59.08, QED 0.47
Compound (SMILES): CCOC(=O)N1CCN(CCCOc2ccc(C(=O)c3ccc(F)cc3)cc2)CC1
InChIKey: JAUZYQXKUMRTOO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 42657.95 nM (pChEMBL 4.369999885559082)
Descriptors: MW 414.48, ALogP 3.6, HBA 5, HBD 0, PSA 59.08, QED 0.49
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)N3CCCC3)CC2)cc1
InChIKey: BHZVLTKKVOPLTE-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 415.58, ALogP 4.05, HBA 4, HBD 0, PSA 53.09, QED 0.43
Compound (SMILES): N[C@H](Cc1nccs1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: OBMUCKQULKBRME-HXUWFJFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 97723.72 nM (pChEMBL 4.010000228881836)
Descriptors: MW 442.59, ALogP 2.22, HBA 7, HBD 1, PSA 88.76, QED 0.45
Compound (SMILES): N[C@H](Cc1ccc(F)cc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: MYYDLAXWFPHASV-XMMPIXPASA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 39810.72 nM (pChEMBL 4.400000095367432)
Descriptors: MW 453.56, ALogP 2.9, HBA 5, HBD 1, PSA 75.87, QED 0.44
Compound (SMILES): N[C@H](Cc1ccsc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: AXEYQIQVIRZLKE-JOCHJYFZSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 46773.51 nM (pChEMBL 4.329999923706055)
Descriptors: MW 441.6, ALogP 2.82, HBA 6, HBD 1, PSA 75.87, QED 0.45
Compound (SMILES): c1cnc(N2CCN(Cc3cccc4c3-c3ccccc3C4)CC2)nc1
InChIKey: GARRNCFUWHSEJV-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 342.45, ALogP 3.37, HBA 4, HBD 0, PSA 32.26, QED 0.57
Compound (SMILES): CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: KIUNCIUUHAZFFW-HSZRJFAPSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 50118.72 nM (pChEMBL 4.300000190734863)
Descriptors: MW 485.63, ALogP 3.59, HBA 6, HBD 0, PSA 79.39, QED 0.41
Compound (SMILES): Fc1ccccc1-c1cccc(CN2CCN(c3ncccn3)CC2)c1
InChIKey: MZCVVBNYRQNALN-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 348.42, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): C[C@@H](CN)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: IPWACKIXHGZBDD-INIZCTEOSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 10232.93 nM (pChEMBL 4.989999771118164)
Descriptors: MW 373.5, ALogP 1.79, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): C[C@H](CN)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: IPWACKIXHGZBDD-MRXNPFEDSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 373.5, ALogP 1.79, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CC[C@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: JOFVFDZMGRFHQG-IBGZPJMESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 10715.19 nM (pChEMBL 4.96999979019165)
Descriptors: MW 373.5, ALogP 1.93, HBA 5, HBD 1, PSA 75.87, QED 0.53
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)NCC)CC2)cc1
InChIKey: TWDZILVPGOSJTO-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 23442.29 nM (pChEMBL 4.630000114440918)
Descriptors: MW 389.54, ALogP 3.57, HBA 4, HBD 1, PSA 61.88, QED 0.46
Compound (SMILES): CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: ALQYYBXQKWSMNS-HHHXNRCGSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 535.69, ALogP 4.33, HBA 6, HBD 1, PSA 88.18, QED 0.34
Compound (SMILES): Fc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: GVYUEZFLXAHJAB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 348.43, ALogP 3.6, HBA 4, HBD 0, PSA 32.26, QED 0.72
Compound (SMILES): CCCN(CCC)C1CCc2c(C)ccc(O)c2C1
InChIKey: BNMXVEWINKAJLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Displacement of [3H]8-OH-DPAT from rat hippocampal 5-hydroxytryptamine 1A receptor
Measurement: Ki = 30.8 nM (pChEMBL 7.510000228881836)
Descriptors: MW 261.41, ALogP 3.68, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): COc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: GNPGYSPKCSSKDQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)[C@H]3CCCN3)CC2)cc1)C1CC1
InChIKey: JZOQPCYGADPKSS-HXUWFJFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 53703.18 nM (pChEMBL 4.269999980926514)
Descriptors: MW 385.51, ALogP 1.94, HBA 5, HBD 1, PSA 61.88, QED 0.55
Compound (SMILES): N[C@H](CCc1ccccc1)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: VCYFASOCVKPRSB-RUZDIDTESA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 10000 nM (pChEMBL 5)
Descriptors: MW 449.6, ALogP 3.15, HBA 5, HBD 1, PSA 75.87, QED 0.42
Compound (SMILES): CC(C)Oc1cccnc1N(C)C1CCN(Cc2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIKey: KPYPLDPMBWPEBO-BTJKTKAUSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 339.48, ALogP 3.97, HBA 4, HBD 0, PSA 28.6, QED 0.8
Compound (SMILES): O=C(c1ccc(OCCCN2CCN(C(=O)C[C@H]3CCCN3)CC2)cc1)C1CC1
InChIKey: ABEZUHIZVKNNOT-HXUWFJFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 89125.09 nM (pChEMBL 4.050000190734863)
Descriptors: MW 399.54, ALogP 2.33, HBA 5, HBD 1, PSA 61.88, QED 0.51
Compound (SMILES): CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1CSCCCCC(=O)O
InChIKey: CWUOLAUUOCLFCW-ZVBMZXMJSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 372.53, ALogP 3.04, HBA 5, HBD 3, PSA 94.83, QED 0.34
Compound (SMILES): Cc1cc(C[C@H](O)/C=C/[C@@H]2[C@@H](C/C=C/CCCC(=O)O)[C@H](Cl)C[C@H]2O)ccc1O
InChIKey: RVZYLDOSYAWBKP-CNMKTADYSA-N
Target: Prostaglandin E2 receptor EP3 subtype (SINGLE PROTEIN), Mus musculus
UniProt: P30557
Assay: Affinity for mouse Prostanoid EP3 receptor expressed in CHO cells
Measurement: Ki = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 422.95, ALogP 3.97, HBA 4, HBD 4, PSA 97.99, QED 0.26
Compound (SMILES): CC1(C)CC2(CC(C)(C)c3cc(O)c(O)cc32)c2cc(O)c(O)cc21
InChIKey: POFMQEVZKZVAPQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of 3'-processing (TC) in the presence of Mn2+ in vitro 
Measurement: IC50 = 17000 nM (pChEMBL 4.769999980926514)
Descriptors: MW 340.42, ALogP 4.16, HBA 4, HBD 4, PSA 80.92, QED 0.54
Compound (SMILES): Cc1cc(COc2ccc(N3CC[C@H]([C@H](NC(=O)c4ccccc4)C(=O)NO)C3=O)cc2)c2ccccc2n1
InChIKey: OWZWNKSSYNZLEH-VPUSJEBWSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: In vitro inhibition of Matrix metalloprotease-2
Measurement: Ki = 435 nM (pChEMBL 6.360000133514404)
Descriptors: MW 524.58, ALogP 3.78, HBA 6, HBD 3, PSA 120.86, QED 0.24
Compound (SMILES): Cc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: VEFKMPXOOGXXSQ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 306.41, ALogP 2.8, HBA 4, HBD 1, PSA 33.09, QED 0.81
Compound (SMILES): COc1ccc(-c2cccc(CN3CCN(c4ncccn4)CC3)c2)cc1
InChIKey: MNVXJRRRFDLIDB-UHFFFAOYSA-N
Target: D(4) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21917
Assay: Binding affinity to cloned human Dopamine receptor D4 expressed in CHO cells using [3H]spiperone
Measurement: IC50 = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 360.46, ALogP 3.47, HBA 5, HBD 0, PSA 41.49, QED 0.7
Compound (SMILES): COc1cccc2c1nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: XJFVRGTXVRPNMX-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 322.41, ALogP 2.5, HBA 5, HBD 1, PSA 42.32, QED 0.8
Compound (SMILES): CCC[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: ZRMVWXJDKQRJLR-HXUWFJFHSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 60255.96 nM (pChEMBL 4.21999979019165)
Descriptors: MW 387.52, ALogP 2.32, HBA 5, HBD 1, PSA 75.87, QED 0.49
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)[C@H](Cc3ccncc3)NC(=O)OC(C)(C)C)CC2)cc1
InChIKey: VTWBFMFJUOTCOL-NDEPHWFRSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 14791.08 nM (pChEMBL 4.829999923706055)
Descriptors: MW 566.74, ALogP 4.89, HBA 7, HBD 1, PSA 101.07, QED 0.26
Compound (SMILES): Clc1ccc2c(c1)nc(N1CCNCC1)n2Cc1ccccc1
InChIKey: RDAXAGXJSCEYLT-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 326.83, ALogP 3.15, HBA 4, HBD 1, PSA 33.09, QED 0.8
Compound (SMILES): Oc1ccc2nc(N3CCNCC3)n(Cc3ccccc3)c2c1
InChIKey: HLYAGHNCWJSUKC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: In vitro by displacement of [3H]GR-113808 from 5-hydroxytryptamine 4 receptor on guinea pig striatal membrane
Measurement: Ki < 1000 nM (pChEMBL 6)
Descriptors: MW 308.38, ALogP 2.2, HBA 5, HBD 2, PSA 53.32, QED 0.78
Compound (SMILES): CCOP(=O)(N[C@H](CC(C)C)C(=O)NO)c1ccc(OC)cc1
InChIKey: KTCRMROJXXSPQJ-PDNQZYNLSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of recombinant human Matrix metalloprotease-3
Measurement: Ki = 69.8 nM (pChEMBL 7.159999847412109)
Descriptors: MW 344.35, ALogP 2.06, HBA 5, HBD 3, PSA 96.89, QED 0.36
Compound (SMILES): CC(C)(C)C[C@@H](N)C(=O)N1CCN(CCCOc2ccc(C(=O)C3CC3)cc2)CC1
InChIKey: LYZKHJXQSGMRGZ-OAQYLSRUSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity towards Histamine H2 receptor from human membranes
Measurement: Ki = 57543.99 nM (pChEMBL 4.239999771118164)
Descriptors: MW 415.58, ALogP 2.96, HBA 5, HBD 1, PSA 75.87, QED 0.5
Compound (SMILES): CCCCCC(=O)c1ccc(OCCCN2CCN(C(=O)c3c[nH]cn3)CC2)cc1
InChIKey: IVCVMDSHKKVJIF-UHFFFAOYSA-N
Target: Histamine H2 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25021
Assay: Binding affinity for the human Histamine H2 receptor
Measurement: Ki = 19498.45 nM (pChEMBL 4.710000038146973)
Descriptors: MW 412.53, ALogP 3.4, HBA 5, HBD 1, PSA 78.53, QED 0.45
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H](c2ccccc2)C1
InChIKey: GOTMKOSCLKVOGG-HNNXBMFYSA-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 = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 287.79, ALogP 3.67, HBA 2, HBD 1, PSA 23.47, QED 0.87
Compound (SMILES): CCOC(=O)/C=C/[C@H](C[C@@H]1CCNC1=O)NC(=O)C1=Cc2cc(Cl)ccc2OC1
InChIKey: FUDPGCHBEDGBSA-HMBFSZGFSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: 50% effective concentration required to inhibit Human Rhinovirus 1A Protease 3C
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 418.88, ALogP 2.25, HBA 5, HBD 2, PSA 93.73, QED 0.52
Compound (SMILES): CCCCCCCNc1c2c(nc3cc(Cl)ccc13)CCCC2
InChIKey: XUHVEOJQELBGLL-UHFFFAOYSA-N
Target: Acetylcholinesterase (SINGLE PROTEIN), Electrophorus electricus
UniProt: O42275
Assay: Inhibition of electric eel AChE using acetylthiocholine as substrate preincubated for 10 mins prior to substrate addition measured every 30 seconds for 30 mins by Ellman's method
Measurement: IC50 = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 330.9, ALogP 6.15, HBA 2, HBD 1, PSA 24.92, QED 0.62
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CC[C@@H]2C3)c1
InChIKey: FXBXWJPMXQHOGD-UVTIVQHFSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Amplification of transfected NIH3T3 cells was measured in Muscarinic acetylcholine receptor M2 required to produce half maximal effect
Measurement: ED50 = 1283 nM (pChEMBL 5.889999866485596)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): c1ccc(CN2CCC3(CCCc4ccccc43)CC2)cc1
InChIKey: MLDCBJPLHBPJET-UHFFFAOYSA-N
Target: Cytochrome P450 2C19 (SINGLE PROTEIN), Homo sapiens
UniProt: P33261
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C19. (Class of assay: confirmatory) [Related pubchem assays: 410 ]
Measurement: Potency = 10000 nM (pChEMBL 5)
Descriptors: MW 291.44, ALogP 4.56, HBA 1, HBD 0, PSA 3.24, QED 0.78
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@@H]1CCCC[C@@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-MSOLQXFVSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity towards Dopamine receptor D2 using [3H]SULP in rat
Measurement: Ki = 14039 nM (pChEMBL 4.849999904632568)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): CN(C(=O)Cc1ccc(Cl)c(Cl)c1)[C@H]1CCCC[C@H]1N1CCCC1
InChIKey: VQLPLYSROCPWFF-ZWKOTPCHSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Compound was evaluated for binding affinity towards Dopamine receptor D2 using [3H]SULP in rat
Measurement: Ki = 3726 nM (pChEMBL 5.429999828338623)
Descriptors: MW 369.34, ALogP 4.4, HBA 2, HBD 0, PSA 23.55, QED 0.79
Compound (SMILES): COc1ccc(NCCNC(=O)[C@H](CC(C)C)NC(=O)c2cccc(C)c2)cc1
InChIKey: BCHIMBJKORTZTR-NRFANRHFSA-N
Target: Cathepsin S (SINGLE PROTEIN), Homo sapiens
UniProt: P25774
Assay: Inhibitory concentration against recombinant human Cathepsin S at 37 degree C at pH 5.5
Measurement: Ki = 62 nM (pChEMBL 7.210000038146973)
Descriptors: MW 397.52, ALogP 3.38, HBA 4, HBD 3, PSA 79.46, QED 0.54
Compound (SMILES): c1ccc2c(c1)COC21CCN(CCCCc2c[nH]c3ccccc23)CC1
InChIKey: GOIYUNROIAKNAE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Binding affinity towards Dopamine receptor D2 binding site using [3H]spiroperidol.
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 360.5, ALogP 5.01, HBA 2, HBD 1, PSA 28.26, QED 0.65
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCNC3=O
InChIKey: PWARHDUWOJUADN-UHFFFAOYSA-N
Target: Aldehyde dehydrogenase 1A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00352
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))]
Measurement: Potency = 28183.8 nM (pChEMBL 4.550000190734863)
Descriptors: MW 216.24, ALogP 1.46, HBA 2, HBD 2, PSA 54.12, QED 0.76
Compound (SMILES): CSCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
InChIKey: DDROKKYSSQPXQO-FWEHEUNISA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Affinity against Cholecystokinin type B receptor expressed in CHO cells on rat brain.
Measurement: EC50 = 1 nM (pChEMBL 9)
Descriptors: MW 696.83, ALogP 2.01, HBA 8, HBD 7, PSA 221.81, QED 0.11
Compound (SMILES): O=C(CCc1cccc(O)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: QHVYHCDWMCLHQB-KRWDZBQOSA-N
Target: Trypsin (SINGLE PROTEIN), Sus scrofa
UniProt: P00761
Assay: Inhibitory activity against porcine pancreatic trypsin (TRP)
Measurement: IC50 = 75000 nM (pChEMBL 4.119999885559082)
Descriptors: MW 345.83, ALogP 2.86, HBA 3, HBD 2, PSA 66.4, QED 0.72
Compound (SMILES): O=C(CCc1cccc(C(F)(F)F)c1)N[C@@H](Cc1ccccc1)C(=O)CCl
InChIKey: ZTODQCQSAAIXEK-KRWDZBQOSA-N
Target: Chymotrypsin-like elastase family member 2A (SINGLE PROTEIN), Sus scrofa
UniProt: P08419
Assay: Inhibitory activity against porcine pancreatic elastase (PPE)
Measurement: IC50 = 37000 nM (pChEMBL 4.429999828338623)
Descriptors: MW 397.82, ALogP 4.17, HBA 2, HBD 1, PSA 46.17, QED 0.68
Compound (SMILES): Cc1ccc(S(=O)(=O)N[C@@H](Cc2ccccc2)C(=O)CCl)cc1
InChIKey: MQUQNUAYKLCRME-INIZCTEOSA-N
Target: Ras-related protein Rab-9A (SINGLE PROTEIN), Homo sapiens
UniProt: P51151
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 73078 nM (pChEMBL 4.139999866485596)
Descriptors: MW 351.86, ALogP 2.69, HBA 3, HBD 1, PSA 63.24, QED 0.78
Compound (SMILES): Fc1ccc(C2=CC3CCC(C2)N3CCCCc2cn(-c3ccc(F)cc3)c3ccccc23)cc1
InChIKey: NRZHEKZOMMPQDG-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Binding affinity towards 5-hydroxytryptamine 2A receptor binding site using [3H]ketanserin. 
Measurement: IC50 = 3700 nM (pChEMBL 5.429999828338623)
Descriptors: MW 468.59, ALogP 7.55, HBA 2, HBD 0, PSA 8.17, QED 0.25
Compound (SMILES): O=C(/C=C/c1ccc(Cl)cc1)NCCc1ccccc1
InChIKey: UIVHFGGSZLLTNW-DHZHZOJOSA-N
Target: NACHT, LRR and PYD domains-containing protein 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q96P20
Assay: Inhibition of NLRP3 in PMA-differentiated human THP-1 cells assessed as inhibition of LPS/nigericin induced IL-1beta production by ELISA
Measurement: IC50 = 27300 nM (pChEMBL 4.559999942779541)
Descriptors: MW 285.77, ALogP 3.71, HBA 1, HBD 1, PSA 29.1, QED 0.83
Compound (SMILES): CN(C)CCOC(=O)COc1ccc(Cl)cc1
InChIKey: XZTYGFHCIAKPGJ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active
Measurement: AC50 = 15848.93 nM (pChEMBL 4.800000190734863)
Descriptors: MW 257.72, ALogP 1.82, HBA 4, HBD 0, PSA 38.77, QED 0.73