lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): CN(C(=O)[C@H](Cc1ccc(CN)cc1)NS(=O)(=O)c1ccc(C2CCCCC2)cc1)C1CCCC1
InChIKey: TXFBQASYRLLGFY-MHZLTWQESA-N
Target: Serine protease 1 (SINGLE PROTEIN), Bos taurus
UniProt: P00760
Assay: Binding affinity towards bovine trypsin was evaluated in vitro
Measurement: Ki = 4800 nM (pChEMBL 5.320000171661377)
Descriptors: MW 497.71, ALogP 4.48, HBA 4, HBD 2, PSA 92.5, QED 0.53
Compound (SMILES): O=Cc1coc2ccccc2c1=O
InChIKey: FSMYWBQIMDSGQP-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-hydroxyquinoline conversion after 20 mins by fluorometry
Measurement: IC50 = 23500 nM (pChEMBL 4.630000114440918)
Descriptors: MW 174.15, ALogP 1.61, HBA 3, HBD 0, PSA 47.28, QED 0.62
Compound (SMILES): COc1cccc(/C=C/C(=O)N[C@H]2CC[C@H](CCN3CCc4ccc(C#N)cc4CC3)CC2)c1
InChIKey: BMFWFJCGDHHUGP-QHJNGHOISA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: Binding affinity towards human Dopamine receptor D2 by displacement of [125I]iodosulpiride expressed in CHO cells
Measurement: Ki = 630.96 nM (pChEMBL 6.199999809265137)
Descriptors: MW 457.62, ALogP 4.75, HBA 4, HBD 1, PSA 65.36, QED 0.61
Compound (SMILES): CCCC(NC(=O)[C@@H]1[C@H]2CC[C@H](F)[C@H]2CN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)c1cnccn1)C(C)C)C(C)C)C(=O)C(=O)NC1CC1
InChIKey: IEBQRWFUYMNQNT-QYECPVPUSA-N
Target: Human rhinovirus A protease (SINGLE PROTEIN), Human rhinovirus sp.
UniProt: Q4U254
Assay: Cytotoxic activity against Protease in rat liver Huh-7 cells
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 643.76, ALogP 1.08, HBA 8, HBD 4, PSA 179.56, QED 0.22
Compound (SMILES): Oc1ccc2c(c1)S[C@H](C1CCCCCC1)[C@H](c1ccc(OCCN3CCCCC3)cc1)O2
InChIKey: KBVQEEKNQSIIOL-WUFINQPMSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity towards human estrogen receptor beta (ERbeta)
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 467.68, ALogP 6.82, HBA 5, HBD 1, PSA 41.93, QED 0.47
Compound (SMILES): O=C(O)c1cc2ccccc2oc1=O
InChIKey: ACMLKANOGIVEPB-UHFFFAOYSA-N
Target: Thyrotropin receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P16473
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) 
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 190.15, ALogP 1.49, HBA 3, HBD 1, PSA 67.51, QED 0.69
Compound (SMILES): NC1=Nc2c(F)cc(Cl)cc2[C@H]2CCC[C@@H]12
InChIKey: KIZRQQSPWFKPQM-JGVFFNPUSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: In vitro inhibition of endothelial nitric oxide synthase.
Measurement: IC50 = 72000 nM (pChEMBL 4.139999866485596)
Descriptors: MW 238.69, ALogP 3.37, HBA 2, HBD 1, PSA 38.38, QED 0.74
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3ccc(-c4ccccc4)cc3N2O1
InChIKey: RUWZQSJWDUNAEU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 7.943 nM (pChEMBL 8.100000381469727)
Descriptors: MW 370.5, ALogP 5.07, HBA 3, HBD 0, PSA 15.71, QED 0.64
Compound (SMILES): COc1cc(-c2ccc(=O)[nH]n2)ccc1OC(F)F
InChIKey: HJMQDJPMQIHLPB-UHFFFAOYSA-N
Target: 3',5'-cyclic-AMP phosphodiesterase 4D (SINGLE PROTEIN), Homo sapiens
UniProt: Q08499
Assay: Inhibition of human PDE4D
Measurement: IC50 = 390 nM (pChEMBL 6.409999847412109)
Descriptors: MW 268.22, ALogP 2.05, HBA 4, HBD 1, PSA 64.21, QED 0.92
Compound (SMILES): COc1ccc(S(=O)(=O)NCC(=O)NO)cc1
InChIKey: WLZISXXOYYGJNT-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against Matrix metalloprotease-2
Measurement: Ki = 110 nM (pChEMBL 6.960000038146973)
Descriptors: MW 260.27, ALogP -0.52, HBA 5, HBD 3, PSA 104.73, QED 0.49
Compound (SMILES): O=C(CCCN1CCCCC1)c1ccc(F)cc1
InChIKey: LUKOGYUKYPZBFP-UHFFFAOYSA-N
Target: N-acetyltransferase Eis (SINGLE PROTEIN), Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)
UniProt: P9WFK7
Assay: Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin acetylation preincubated for 10 mins followed by substrate addition and measured for 2 to 5 mins using acetyl-CoA as substrate in presence of kanamycin by UV-Vis spectroscopy analysis
Measurement: IC50 = 620 nM (pChEMBL 6.210000038146973)
Descriptors: MW 249.33, ALogP 3.27, HBA 2, HBD 0, PSA 20.31, QED 0.75
Compound (SMILES): COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)NO)cc1
InChIKey: HYKIXGPXDGBTKU-UHFFFAOYSA-N
Target: Meprin A subunit beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q16820
Assay: Inhibition of recombinant human meprin beta expressed in yeast using Abz-YVAEAPK(Dnp)G-OH as substrate by fluorescence assay
Measurement: IC50 = 42900 nM (pChEMBL 4.369999885559082)
Descriptors: MW 364.42, ALogP 1.43, HBA 5, HBD 2, PSA 95.94, QED 0.55
Compound (SMILES): O=C(OC1CC2CCCC1N2)c1ccc([N+](=O)[O-])cc1
InChIKey: BMBATQJOKULRPS-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membrane
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 276.29, ALogP 2.03, HBA 5, HBD 1, PSA 81.47, QED 0.52
Compound (SMILES): CN(C)C(=O)COC(=O)Cc1ccc(OC(=O)c2ccc(NC(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: FSEKIHNIDBATFG-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Val-Leu-Arg-pNA) for pancreatic kallikrein in vitro.
Measurement: IC50 = 34100 nM (pChEMBL 4.46999979019165)
Descriptors: MW 398.42, ALogP 1.39, HBA 6, HBD 3, PSA 134.81, QED 0.28
Compound (SMILES): COc1cccc(C#CCO/N=C2\CN3CCC2C3)c1
InChIKey: FXBXWJPMXQHOGD-WUKNDPDISA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Compound was tested for its potency towards Muscarinic acetylcholine receptor M2 by inhibiting forskolin induced c-AMP formation in CHO-M2 cells
Measurement: EC50 = 26700 nM (pChEMBL 4.570000171661377)
Descriptors: MW 270.33, ALogP 1.75, HBA 4, HBD 0, PSA 34.06, QED 0.48
Compound (SMILES): O=C(OC1CC2CCCC1N2)C1CCCCC1
InChIKey: MITFBVJTVLMZJU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membrane
Measurement: Ki = 3600 nM (pChEMBL 5.440000057220459)
Descriptors: MW 237.34, ALogP 2.39, HBA 3, HBD 1, PSA 38.33, QED 0.75
Compound (SMILES): CCCN(CCC)C1Cc2cccc(O)c2C1
InChIKey: CJKPENGZQFFKLK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P19327
Assay: Binding affinity towards 5-hydroxytryptamine 1A receptor
Measurement: Ki = 19.5 nM (pChEMBL 7.710000038146973)
Descriptors: MW 233.35, ALogP 2.98, HBA 2, HBD 1, PSA 23.47, QED 0.84
Compound (SMILES): COc1ccc2[nH]c3c(c2c1)CCn1c-3nc2ccccc2c1=O
InChIKey: JNHSRGXMKPJTEV-UHFFFAOYSA-N
Target: NPC intracellular cholesterol transporter 1 (SINGLE PROTEIN), Homo sapiens
UniProt: O15118
Assay: PUBCHEM_BIOASSAY: qHTS Assay for NPC1 Promoter Activators. (Class of assay: confirmatory) 
Measurement: Potency = 199.5 nM (pChEMBL 6.699999809265137)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-GOSISDBHSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibition of MMP2 using (7-methoxycoumarin-4-yl)acetyl-Pro-Leu-Gly-Leu-(3-(2,4-dinitrophenyl)-L-2,3-diaminopropionyl)Ala-Arg-NH2 as substrate incubated for 30 mins prior to substrate addition measured for 10 mins by fluorometry
Measurement: Ki = 11 nM (pChEMBL 7.960000038146973)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): C[C@H](NC(=O)C(CS)Cc1ccccc1)C(=O)O
InChIKey: OKNXEECYUOGSBZ-FTNKSUMCSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 267.35, ALogP 1.36, HBA 3, HBD 3, PSA 66.4, QED 0.68
Compound (SMILES): O=C(c1ccc(Cl)cc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: PMQYZWMILDAHGO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 483.84, ALogP 6.41, HBA 2, HBD 0, PSA 23.55, QED 0.42
Compound (SMILES): CN1CC[C@]23c4c5ccc(-c6ccoc6)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChIKey: WPMZRKCFTBNYRK-ZCZMFWIKSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding to delta opioid receptor by using [3H]DPDPE as radioligand in guinea pig brain minus cerebellum
Measurement: IC50 = 7400 nM (pChEMBL 5.130000114440918)
Descriptors: MW 335.4, ALogP 2.75, HBA 4, HBD 1, PSA 45.84, QED 0.81
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)NO)CC1CCCCC1)C(=O)O
InChIKey: DNUOXRXNSVLBFU-GXSJLCMTSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 300.36, ALogP 1.06, HBA 4, HBD 4, PSA 115.73, QED 0.41
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C(=O)NO)C(C)C)cc1
InChIKey: ZGSTVUAZFACDLH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of MMP1
Measurement: IC50 = 42.66 nM (pChEMBL 7.369999885559082)
Descriptors: MW 392.48, ALogP 2.42, HBA 5, HBD 2, PSA 95.94, QED 0.53
Compound (SMILES): C[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: OJCFZTVYDSKXNM-GXSJLCMTSA-N
Target: Endothelin-converting enzyme 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P42892
Assay: Inhibitory activity against human bronchiolar smooth muscle Endothelin-converting enzyme 1
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 294.31, ALogP 0.33, HBA 4, HBD 4, PSA 115.73, QED 0.43
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCCC[C@H]1C(=O)O)NO
InChIKey: JWBDKOVIYGTOQN-KGLIPLIRSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 334.37, ALogP 1.21, HBA 4, HBD 3, PSA 106.94, QED 0.54
Compound (SMILES): CS(=O)(=O)O.N=C(N)Nc1ccc(C(=O)Oc2ccc(CC(=O)O)cc2)cc1
InChIKey: JXMOPIDYHUYOED-UHFFFAOYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Pro-Phe-Arg-pNA) for plasma kallikrein in vitro.
Measurement: IC50 = 2320 nM (pChEMBL 5.630000114440918)
Descriptors: MW 313.31, ALogP 1.84, HBA 4, HBD 4, PSA 125.5, QED 0.29
Compound (SMILES): CCC(=O)OC1CC2CCCC1N2C
InChIKey: TUIVYXUOOMYSLZ-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 1200 nM (pChEMBL 5.920000076293945)
Descriptors: MW 197.28, ALogP 1.56, HBA 3, HBD 0, PSA 29.54, QED 0.63
Compound (SMILES): C=CCN(CC(=O)O)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: VFBJLSMNFHRHPA-GVYCEHEKSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Val-Leu-Arg-pNA) for pancreatic kallikrein in vitro.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 421.45, ALogP 2.69, HBA 5, HBD 3, PSA 133.78, QED 0.14
Compound (SMILES): C=CCN(CC(=O)OCC)C(=O)/C(C)=C/c1ccc(C(=O)Oc2ccc(C(=N)N)cc2)cc1.CS(=O)(=O)O
InChIKey: PKBZGVVSSNNHGY-INTLEYBYSA-N
Target: Kallikrein-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P06870
Assay: Concentration required to inhibit enzymatic cleavage of the chromogenic substrate (H-D-Val-Leu-Arg-pNA) for pancreatic kallikrein in vitro.
Measurement: IC50 = 15700 nM (pChEMBL 4.800000190734863)
Descriptors: MW 449.51, ALogP 3.17, HBA 6, HBD 2, PSA 122.78, QED 0.14
Compound (SMILES): Cc1ccc2c(c1)Cc1ccccc1N1OC(CN(C)C)CC21
InChIKey: LDUDMYAXGOQOGO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3ccccc3Cc3cccc(Cl)c3N2O1
InChIKey: IRIGJBAWLKWASO-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 15.49 nM (pChEMBL 7.809999942779541)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): Cc1cccc2c1C1CC(CN(C)C)ON1c1ccccc1C2
InChIKey: ZTXJDBYCWAXXCA-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 11.75 nM (pChEMBL 7.929999828338623)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): Cc1ccc2c(c1)N1OC(CN(C)C)CC1c1ccccc1C2
InChIKey: IEMJYQZKJFERDW-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 5.888 nM (pChEMBL 8.229999542236328)
Descriptors: MW 308.43, ALogP 3.71, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CCc1c(C(=O)NCc2ccccc2)[nH]c2ccc(CCN3C(=O)CNC3=O)cc12
InChIKey: XNYZVNPZYYCDAU-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 2C receptor in rat cortex homogenates.
Measurement: Ki = 1905.46 nM (pChEMBL 5.71999979019165)
Descriptors: MW 447.54, ALogP 2.3, HBA 4, HBD 3, PSA 97.54, QED 0.44
Compound (SMILES): CCC(=O)OC1CC2CCCC1N2
InChIKey: GSTSHGWHXRRCHO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- oxotremorine-M binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membranes
Measurement: Ki = 190 nM (pChEMBL 6.71999979019165)
Descriptors: MW 183.25, ALogP 1.22, HBA 3, HBD 1, PSA 38.33, QED 0.65
Compound (SMILES): CN(C)CC1CC2c3cccc(Cl)c3Cc3ccccc3N2O1
InChIKey: YDCWINJIBUMKOY-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 328.84, ALogP 4.06, HBA 3, HBD 0, PSA 15.71, QED 0.83
Compound (SMILES): COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C(=O)NO)cc1
InChIKey: JRCGNOYYZQLNTH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against matrix metalloprotease-1
Measurement: Ki = 58 nM (pChEMBL 7.239999771118164)
Descriptors: MW 364.42, ALogP 1.78, HBA 5, HBD 2, PSA 95.94, QED 0.58
Compound (SMILES): COc1ccc(S(=O)(=O)N(CC(=O)NO)CC(C)C)cc1
InChIKey: JIRXORZYIXSWOB-UHFFFAOYSA-N
Target: Stromelysin-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P08254
Assay: Inhibition of MMP3 (unknown origin)
Measurement: IC50 = 6500 nM (pChEMBL 5.190000057220459)
Descriptors: MW 316.38, ALogP 0.85, HBA 5, HBD 2, PSA 95.94, QED 0.57
Compound (SMILES): C[C@@H](C(=O)O)N(C)C(=O)[C@@H](CC(=O)NO)Cc1ccccc1
InChIKey: YHRYSPKQPIQJCW-CMPLNLGQSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 308.33, ALogP 0.67, HBA 4, HBD 3, PSA 106.94, QED 0.51
Compound (SMILES): CCOC(=O)c1cnc2c(cnn2CC(Cl)c2ccccc2)c1N1CCCC1
InChIKey: JYZVRXBAEBBEHF-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against rat Adenosine A1 receptor
Measurement: Ki = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 398.89, ALogP 4.19, HBA 6, HBD 0, PSA 60.25, QED 0.46
Compound (SMILES): O=C(C[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O)NO
InChIKey: SQKJVVHTCNZPPO-OLZOCXBDSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme (ACE)
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 320.35, ALogP 0.82, HBA 4, HBD 3, PSA 106.94, QED 0.53
Compound (SMILES): CSCC[C@@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccccc1)C(=O)O
InChIKey: FRHDJQUHENOISQ-CHWSQXEVSA-N
Target: Angiotensin-converting enzyme (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P12822
Assay: Inhibitory activity against rabbit lung angiotensin-converting enzyme(ACE)
Measurement: IC50 = 20000 nM (pChEMBL 4.699999809265137)
Descriptors: MW 354.43, ALogP 1.06, HBA 5, HBD 4, PSA 115.73, QED 0.37
Compound (SMILES): COc1ccc(-n2nc(CCC(=O)N(C)O)cc2-c2ccc(Cl)cc2)cc1
InChIKey: XYKWNRUXCOIMFZ-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Ovis aries
UniProt: P05979
Assay: Inhibition of ovine COX-1 using arachidonic acid as substrate preincubated for 10 mins followed by substrate addition and measured after 2 mins by EIA
Measurement: IC50 = 2850 nM (pChEMBL 5.539999961853027)
Descriptors: MW 385.85, ALogP 3.98, HBA 5, HBD 1, PSA 67.59, QED 0.51
Compound (SMILES): CN1C2CCCC1C(OC(=O)c1ccccc1)C2
InChIKey: ARWACDLWRNGONO-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membrane
Measurement: Ki = 260 nM (pChEMBL 6.579999923706055)
Descriptors: MW 245.32, ALogP 2.47, HBA 3, HBD 0, PSA 29.54, QED 0.75
Compound (SMILES): COc1cc(Br)c(C(=O)N[C@@H](Cc2cccc(Oc3ccccc3)c2)[C@@H](O)CN(CCc2ccc(Cl)cc2Cl)C(=O)CCN2C(=O)c3ccccc3C2=O)cc1OC
InChIKey: DQHKQRXAVNDAFY-UWXQCODUSA-N
Target: Cathepsin D (SINGLE PROTEIN), Homo sapiens
UniProt: P07339
Assay: Inhibition of cathepsin D (unknown origin)
Measurement: IC50 = 85 nM (pChEMBL 7.070000171661377)
Descriptors: MW 889.63, ALogP 8.03, HBA 8, HBD 2, PSA 134.71, QED 0.09
Compound (SMILES): COc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: KFECAAIEDLDQPJ-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1cccc2c(=O)n3c(nc12)-c1[nH]c2ccccc2c1CC3
InChIKey: HUQHSJJIKVPMHA-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 71 nM (pChEMBL 7.150000095367432)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): COc1ccc(N(C(=O)c2ccccc2)C2CCN(Cc3ccccc3)CC2)cc1
InChIKey: KFLSUTLOMIEDAI-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 400.52, ALogP 5.01, HBA 3, HBD 0, PSA 32.78, QED 0.58
Compound (SMILES): CN1C2CCCC1C(OC(=O)OCC(Cl)(Cl)Cl)C2
InChIKey: RZSWLEFBXTVYMU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membrane
Measurement: Ki = 820 nM (pChEMBL 6.090000152587891)
Descriptors: MW 316.61, ALogP 3.14, HBA 4, HBD 0, PSA 38.77, QED 0.58
Compound (SMILES): CN1C2CCCC1C(OC(=O)C1CCCCC1)C2
InChIKey: OALBGXZFCMPEGE-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Inhibition of [3H]- quinuclidinyl benzilate binding to human Muscarinic acetylcholine receptor M2 expressed in CHO cell membrane
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 251.37, ALogP 2.74, HBA 3, HBD 0, PSA 29.54, QED 0.71
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(-c4ccccc4)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: XOIYTVPNOPJGPV-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Inhibition of human glucagon receptor expressed in CHO cell membranes by radioligand displacement assay
Measurement: IC50 = 3303.7 nM (pChEMBL 5.480000019073486)
Descriptors: MW 407.9, ALogP 7.13, HBA 2, HBD 1, PSA 41.57, QED 0.34
Compound (SMILES): COc1ccc2c3c([nH]c2c1)-c1nc2ccccc2c(=O)n1CC3
InChIKey: POMASUJAYQAJQZ-UHFFFAOYSA-N
Target: Cytochrome P450 1A2 (SINGLE PROTEIN), Homo sapiens
UniProt: P05177
Assay: Inhibition of Cytochrome P450 1A2 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 1980 nM (pChEMBL 5.699999809265137)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(I)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: VRSHGZMFXJHCDY-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 457.7, ALogP 6.06, HBA 2, HBD 1, PSA 41.57, QED 0.38
Compound (SMILES): Oc1c2ccccc2nc2c3nc4ccccc4c-3ccn12
InChIKey: QOVHTUGVMJSCMP-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 69 nM (pChEMBL 7.159999847412109)
Descriptors: MW 285.31, ALogP 3.85, HBA 4, HBD 1, PSA 50.42, QED 0.44
Compound (SMILES): CC(=O)c1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChIKey: GIHASMBCZZCZMC-HZMZCJTDSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Binding to delta opioid receptor by using [3H]DPDPE as radioligand in guinea pig brain minus cerebellum
Measurement: IC50 = 7900 nM (pChEMBL 5.099999904632568)
Descriptors: MW 311.38, ALogP 1.7, HBA 4, HBD 1, PSA 49.77, QED 0.63
Compound (SMILES): C#C/C(C)=C/CO/N=C1\CN2CCC1C2
InChIKey: GUIAADODPXLDMB-HILYARATSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 6010 nM (pChEMBL 5.21999979019165)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): O=C(c1ccc([N+](=O)[O-])s1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: JOPXNGPVIWEQPF-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 1000 nM (pChEMBL 6)
Descriptors: MW 500.42, ALogP 5.73, HBA 5, HBD 0, PSA 66.69, QED 0.32
Compound (SMILES): O=C(C1CCC1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: KROLNNVAILXBJV-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 427.39, ALogP 5.25, HBA 2, HBD 0, PSA 23.55, QED 0.65
Compound (SMILES): C#C/C(C)=C\CO/N=C1\CN2CCC1C2
InChIKey: GUIAADODPXLDMB-FCHMPZTMSA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 1900 nM (pChEMBL 5.71999979019165)
Descriptors: MW 204.27, ALogP 1.27, HBA 3, HBD 0, PSA 24.83, QED 0.39
Compound (SMILES): C[C@@H](NCc1cc(Br)cc2nc(O)c(O)nc12)P(=O)(O)O
InChIKey: DPFHVUSPVHRVFL-YFKPBYRVSA-N
Target: Cytochrome P450 2C9 (SINGLE PROTEIN), Homo sapiens
UniProt: P11712
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 2C9. (Class of assay: confirmatory) [Related pubchem assays: 885, 884, 410 ]
Measurement: Potency = 631 nM (pChEMBL 6.199999809265137)
Descriptors: MW 378.12, ALogP 1.42, HBA 6, HBD 5, PSA 135.8, QED 0.5
Compound (SMILES): C[C@@H]1C[C@H]2O[C@@H]2/C=C\C=C\C(=O)Cc2c(Cl)c(O)cc(O)c2C(=O)O1
InChIKey: WYZWZEOGROVVHK-GTMNPGAYSA-N
Target: Heat shock protein HSP 90-alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P07900
Assay: Inhibitory concentration against activity of Hsp90 was determined by fluorescence polarization (FP) assay(n=2)
Measurement: IC50 = 150 nM (pChEMBL 6.820000171661377)
Descriptors: MW 364.78, ALogP 2.69, HBA 6, HBD 2, PSA 96.36, QED 0.54
Compound (SMILES): O=C(c1cccs1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: JFUYPMPSSHRFOG-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 39.81 nM (pChEMBL 7.400000095367432)
Descriptors: MW 410.97, ALogP 5.71, HBA 3, HBD 0, PSA 23.55, QED 0.54
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Cl)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: XJOWNNNBRMDSFK-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 12.59 nM (pChEMBL 7.900000095367432)
Descriptors: MW 404.94, ALogP 5.65, HBA 2, HBD 0, PSA 23.55, QED 0.55
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: CHMIKIFFWBMPHB-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 5.012 nM (pChEMBL 8.300000190734863)
Descriptors: MW 449.39, ALogP 5.76, HBA 2, HBD 0, PSA 23.55, QED 0.49
Compound (SMILES): CCc1c(-c2ccc(O)cc2)oc(-c2ccc(O)cc2)c1-c1ccc(OCCN2CCCCC2)cc1
InChIKey: OAJSYSKCXTXABR-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Inhibitory activity against Estrogen receptor alpha
Measurement: IC50 = 65 nM (pChEMBL 7.190000057220459)
Descriptors: MW 483.61, ALogP 7.12, HBA 5, HBD 2, PSA 66.07, QED 0.28
Compound (SMILES): O=C(CCCN1CCC(C(=O)c2ccc(F)cc2)CC1)c1ccc(F)cc1
InChIKey: WCIBOXFOUGQLFC-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 2C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08909
Assay: Binding affinity against 5-hydroxytryptamine 1C receptor in rat using [3H]mesulergine as radioligand
Measurement: Ki = 345 nM (pChEMBL 6.460000038146973)
Descriptors: MW 371.43, ALogP 4.52, HBA 3, HBD 0, PSA 37.38, QED 0.67
Compound (SMILES): CC(C)C[C@H](CN)CC(=O)O
InChIKey: AYXYPKUFHZROOJ-ZETCQYMHSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [3H]-nisoxetine from human NET expressed in HEK293 cell membranes incubated for 60 mins by scintillation counting method
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 159.23, ALogP 1.08, HBA 2, HBD 2, PSA 63.32, QED 0.63
Compound (SMILES): CN(C)CC1CC2c3cccc(C(F)(F)F)c3Cc3ccccc3N2O1
InChIKey: MMEQHMVQEKIHIG-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 37.15 nM (pChEMBL 7.429999828338623)
Descriptors: MW 362.39, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): CN(C)CC1CC2c3cc(C(F)(F)F)ccc3Cc3ccccc3N2O1
InChIKey: WPLHYZJLPBROHU-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 > 1000 nM (pChEMBL 6)
Descriptors: MW 362.39, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CO2)cc1
InChIKey: JFMAZBIWGGSVJX-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 321.42, ALogP 2.65, HBA 4, HBD 0, PSA 28.07, QED 0.87
Compound (SMILES): COc1ccc2c(c1)C1CC(CN(C)C)ON1c1ccccc1C2
InChIKey: RTEBNFQOFLORPE-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 14.45 nM (pChEMBL 7.840000152587891)
Descriptors: MW 324.42, ALogP 3.41, HBA 4, HBD 0, PSA 24.94, QED 0.86
Compound (SMILES): CN(C)CC1CC2c3cccc(F)c3Cc3ccccc3N2O1
InChIKey: LHTXSHOSMCEFFX-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 2.291 nM (pChEMBL 8.640000343322754)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3cc(F)ccc3Cc3ccccc3N2O1
InChIKey: PWJDUASUWRTROR-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 3.802 nM (pChEMBL 8.420000076293945)
Descriptors: MW 312.39, ALogP 3.54, HBA 3, HBD 0, PSA 15.71, QED 0.84
Compound (SMILES): CN(C)CC1CC2c3c(cccc3C(F)(F)F)Cc3ccccc3N2O1
InChIKey: ZNWOCPPAOLYORT-UHFFFAOYSA-N
Target: Histamine H1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35367
Assay: Binding affinity at human cloned Histamine H1 receptor expressed in CHO cells by [3H]pyrilamine displacement.
Measurement: IC50 = 47.86 nM (pChEMBL 7.320000171661377)
Descriptors: MW 362.39, ALogP 4.42, HBA 3, HBD 0, PSA 15.71, QED 0.79
Compound (SMILES): C(#Cc1ccccc1)CO/N=C1\CN2CCC1C2
InChIKey: PXNORIDOJLRDSM-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration for HMPA (human muscarinic inositol phosphate accumulation) activity measured in CHO cells expressing Muscarinic acetylcholine receptor M1
Measurement: EC50 = 3300 nM (pChEMBL 5.480000019073486)
Descriptors: MW 240.31, ALogP 1.75, HBA 3, HBD 0, PSA 24.83, QED 0.45
Compound (SMILES): O=C1c2ccccc2C2(c3ccccc3)NCCN12
InChIKey: VHOLDVWNAVAZQQ-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Inhibitory activity against HIV-1 reverse transcriptase (HIV-RT)
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 250.3, ALogP 1.95, HBA 2, HBD 1, PSA 32.34, QED 0.84
Compound (SMILES): C#CCC#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: ARTPBFFTEWVQHK-FOCLMDBBSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration for HMPA (human muscarinic inositol phosphate accumulation) activity measured in CHO cells expressing Muscarinic acetylcholine receptor M1
Measurement: EC50 = 5100 nM (pChEMBL 5.289999961853027)
Descriptors: MW 240.31, ALogP 1.11, HBA 3, HBD 0, PSA 24.83, QED 0.41
Compound (SMILES): C#C/C=C/CO/N=C1\CN2CCC1C2
InChIKey: PNGMPCNVGUFXDA-NEVCXRMESA-N
Target: Muscarinic acetylcholine receptor M2 (SINGLE PROTEIN), Homo sapiens
UniProt: P08172
Assay: Binding affinity of [3H]QNB to CHO cells expressing human Muscarinic acetylcholine receptor M2
Measurement: IC50 = 519 nM (pChEMBL 6.289999961853027)
Descriptors: MW 190.25, ALogP 0.88, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): O=c1c2ccc(Cl)cc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: MOCSLOZYIMTBSL-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 37 nM (pChEMBL 7.429999828338623)
Descriptors: MW 321.77, ALogP 3.75, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): COc1ccc2nc3n(c(=O)c2c1OC)CCc1c-3[nH]c2ccccc12
InChIKey: GOTQXTBYAQVBOG-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): COc1cc(OC)c2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIKey: RNAOBSOFOJMVER-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): COc1ccc2c(=O)n3c(nc2c1)-c1[nH]c2ccccc2c1CC3
InChIKey: JDYVBLKLNUFKBD-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 317.35, ALogP 3.11, HBA 4, HBD 1, PSA 59.91, QED 0.59
Compound (SMILES): CN1CCC[C@H]1COc1cccnc1
InChIKey: MVLJPWPLDPHKST-JTQLQIEISA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Tested for functional activity against neuronal nicotinic acetylcholine receptor(nAChR) expressed in K177 cells using isotopic rubidium efflux assay.
Measurement: EC50 = 750 nM (pChEMBL 6.119999885559082)
Descriptors: MW 192.26, ALogP 1.55, HBA 3, HBD 0, PSA 25.36, QED 0.73
Compound (SMILES): COc1ccc2c(=O)n3c(nc2c1OC)-c1[nH]c2ccccc2c1CC3
InChIKey: QZAPJPSJZSHXDR-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 2402 nM (pChEMBL 5.619999885559082)
Descriptors: MW 347.37, ALogP 3.12, HBA 5, HBD 1, PSA 69.14, QED 0.6
Compound (SMILES): O=c1c2ccccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N
Target: Protein deacetylase HDAC6 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UBN7
Assay: Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 with custom peptide substrate
Measurement: IC50 = 731.9 nM (pChEMBL 6.139999866485596)
Descriptors: MW 287.32, ALogP 3.1, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): C[n+]1c2n(c(=O)c3ccccc31)CCc1c-2[nH]c2ccccc12
InChIKey: VXHNSVKJHXSKKM-UHFFFAOYSA-O
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 302.36, ALogP 2.53, HBA 2, HBD 1, PSA 41.67, QED 0.5
Compound (SMILES): CN1c2ccccc2C(=O)N2CCc3c([nH]c4ccccc34)C21
InChIKey: TXDUTHBFYKGSAH-UHFFFAOYSA-N
Target: Transient receptor potential cation channel subfamily V member 1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: O35433
Assay: Agonist activity at rat TRPV1 channel expressed in HEK293 cells assessed as induction of channel current at -60 mV holding potential by whole-cell patch-clamp method
Measurement: EC50 = 600 nM (pChEMBL 6.21999979019165)
Descriptors: MW 303.36, ALogP 3.31, HBA 2, HBD 1, PSA 39.34, QED 0.69
Compound (SMILES): O=c1c2cc(Br)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: JYRZNTDXOMXNIW-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 120 nM (pChEMBL 6.920000076293945)
Descriptors: MW 366.22, ALogP 3.86, HBA 3, HBD 1, PSA 50.68, QED 0.51
Compound (SMILES): O=C1NC(=O)/C(=C/c2ccccc2)S1
InChIKey: SGIZECXZFLAGBW-VURMDHGXSA-N
Target: Serine/threonine-protein kinase pim-2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9P1W9
Assay: Inhibition of human PIM2 using FITC-(AHX)RSRHSSYPAGT-COOH as substrate after 90 mins by mobility shift assay in presence of 50 uM ATP
Measurement: IC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 205.24, ALogP 2.01, HBA 3, HBD 1, PSA 46.17, QED 0.71
Compound (SMILES): O=c1c2cc(Cl)ccc2nc2n1CCc1c-2[nH]c2ccccc12
InChIKey: PXJKYEMXHIFINY-UHFFFAOYSA-N
Target: Cytochrome P450 1B1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16678
Assay: Inhibition of Cytochrome P450 1B1 enzyme in bacterial membrane expressing human P450s
Measurement: IC50 = 90 nM (pChEMBL 7.050000190734863)
Descriptors: MW 321.77, ALogP 3.75, HBA 3, HBD 1, PSA 50.68, QED 0.54
Compound (SMILES): CCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: SYZJEOIBDYXQLR-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 1% bovine serum albumin (BSA)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 437.54, ALogP 3.97, HBA 4, HBD 3, PSA 116.71, QED 0.28
Compound (SMILES): C#CCC#CCO/N=C1\CN2CCC1C2
InChIKey: IVALIPSTPXYJMQ-OUKQBFOZSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration for HMPA (human muscarinic inositol phosphate accumulation) activity measured in CHO cells expressing Muscarinic acetylcholine receptor M1
Measurement: EC50 = 4700 nM (pChEMBL 5.329999923706055)
Descriptors: MW 202.26, ALogP 0.72, HBA 3, HBD 0, PSA 24.83, QED 0.37
Compound (SMILES): C#CCO/N=C1\CN2CCC1C2
InChIKey: NBYBORGTFLJPJT-MDZDMXLPSA-N
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Homo sapiens
UniProt: P11229
Assay: Effective concentration for HMPA (human muscarinic inositol phosphate accumulation) activity measured in CHO cells expressing Muscarinic acetylcholine receptor M1
Measurement: EC50 = 890 nM (pChEMBL 6.050000190734863)
Descriptors: MW 164.21, ALogP 0.33, HBA 3, HBD 0, PSA 24.83, QED 0.33
Compound (SMILES): CO/N=C1\CN2CCC1C2
InChIKey: JFFWZDZAUYUZOI-BQYQJAHWSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Homo sapiens
UniProt: P20309
Assay: Effective concentration for MIPA (muscarinic-stimulated inositol phosphate accumulation) activity in SK-N-SH neuroblastoma cells expressing human muscarinic M3 receptor
Measurement: EC50 = 14600 nM (pChEMBL 4.840000152587891)
Descriptors: MW 140.19, ALogP 0.32, HBA 3, HBD 0, PSA 24.83, QED 0.49
Compound (SMILES): Clc1ccc(-c2nc(-c3ccc(Cl)cc3)c(-c3ccncc3)[nH]2)cc1
InChIKey: AWHRFPLTQPNOTD-UHFFFAOYSA-N
Target: Glucagon receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P47871
Assay: Affinity for human glucagon receptor in presence of Mg2+
Measurement: IC50 = 2200 nM (pChEMBL 5.659999847412109)
Descriptors: MW 366.25, ALogP 6.11, HBA 2, HBD 1, PSA 41.57, QED 0.48
Compound (SMILES): Cc1ccc(-n2nc(C(C)(C)C)cc2NC(=O)Nc2cccc3ccccc23)cc1
InChIKey: RHSMFYIHIIADSH-UHFFFAOYSA-N
Target: Discoidin domain-containing receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q16832
Assay: Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before substrate addition by FRET assay
Measurement: IC50 >= 100000 nM (pChEMBL 4)
Descriptors: MW 398.51, ALogP 6.28, HBA 3, HBD 2, PSA 58.95, QED 0.43
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4ccc5ccc(N)nc5c4)C3=O)cc2c1
InChIKey: GNTNSRYJKQNLHJ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibitory activity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): Fc1ccccc1-c1nnc2c3ccccc3nc(Oc3ccc(Cl)cc3Cl)n12
InChIKey: IKZFMOOVTIQLDS-UHFFFAOYSA-N
Target: Hypoxanthine-guanine phosphoribosyltransferase (SINGLE PROTEIN), Homo sapiens
UniProt: P00492
Assay: Kinetic inhibition constant of compound with bacterial Hypoxanthine Phosphoribosyltransferase (HPRT)
Measurement: Ki = 48100 nM (pChEMBL 4.320000171661377)
Descriptors: MW 425.25, ALogP 6.18, HBA 5, HBD 0, PSA 52.31, QED 0.35
Compound (SMILES): CC(C)(C)NC(=O)[C@@H]1C[C@@H]2CCCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIKey: LYMBPRXTWAXSBF-VMAPGKTHSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition of HIV1 protease
Measurement: IC50 >= 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 501.71, ALogP 4.28, HBA 5, HBD 3, PSA 90.9, QED 0.52
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)N[C@H]3CCN(Cc4ccc5ccnc(N)c5c4)C3=O)cc2c1
InChIKey: FBXKQKLNWKCKSK-QHCPKHFHSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibitory activity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 476.56, ALogP 3.06, HBA 6, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): COc1ccc2ccc(S(=O)(=O)NC3CCN(Cc4cc5c(N)nccc5s4)C3=O)cc2c1
InChIKey: UEHSPPUZTYSQIQ-UHFFFAOYSA-N
Target: Serine protease 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P07477
Assay: In vitro evaluation of inhibitory activity against trypsin
Measurement: Ki > 2900 nM (pChEMBL 5.538000106811523)
Descriptors: MW 482.59, ALogP 3.12, HBA 7, HBD 2, PSA 114.62, QED 0.44
Compound (SMILES): CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1/C(C)=C/c1ccccc1
InChIKey: QZPDCXJUBPDVED-HOQBHHMFSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated in vitro for the inhibition of human leukocyte elastase(HLE)
Measurement: IC50 = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 259.31, ALogP 1.86, HBA 3, HBD 0, PSA 46.61, QED 0.78
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(Cl)c(Cl)c1)C1CCN(Cc2ccccc2)CC1
InChIKey: PHXFLZQXEBYAEU-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 15.85 nM (pChEMBL 7.800000190734863)
Descriptors: MW 439.39, ALogP 6.3, HBA 2, HBD 0, PSA 23.55, QED 0.47
Compound (SMILES): O=C(c1ccccc1)N(c1ccc(O)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: GUQRTYIJUZWIBN-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 25.12 nM (pChEMBL 7.599999904632568)
Descriptors: MW 386.5, ALogP 4.7, HBA 3, HBD 1, PSA 43.78, QED 0.69
Compound (SMILES): O=C(c1cccs1)N(c1ccc(Br)cc1)C1CCN(Cc2ccccc2)CC1
InChIKey: MMFZKXHXJMXHLL-UHFFFAOYSA-N
Target: Muscarinic acetylcholine receptor M3 (SINGLE PROTEIN), Cavia porcellus
UniProt: Q8VH26
Assay: Antagonism of Muscarinic M3 receptors as displacement of concentration response curve of carbachol on isolated guinea-pig urinary bladder
Measurement: Kd = 31.62 nM (pChEMBL 7.5)
Descriptors: MW 455.42, ALogP 5.82, HBA 3, HBD 0, PSA 23.55, QED 0.48
Compound (SMILES): CCCCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: QIUNVEBLUOXDKU-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 1% bovine serum albumin (BSA)
Measurement: IC50 = 80 nM (pChEMBL 7.099999904632568)
Descriptors: MW 451.57, ALogP 4.36, HBA 4, HBD 3, PSA 116.71, QED 0.25
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(N)=O)(c4ccccc4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: WZMVQZJKOVPVGZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Binding affinity for NK1 receptor in guinea pig lung was determined by using [125 I]-Bolton Hunter labeled SP
Measurement: IC50 = 5.88 nM (pChEMBL 8.229999542236328)
Descriptors: MW 640.61, ALogP 5.71, HBA 6, HBD 1, PSA 94.33, QED 0.31
Compound (SMILES): c1ccc(C2=N[C@@H](CN3CCN(c4ccccc4)CC3)CS2)cc1
InChIKey: GZMWGZHXHSTIMC-SFHVURJKSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 720 nM (pChEMBL 6.139999866485596)
Descriptors: MW 337.49, ALogP 3.37, HBA 4, HBD 0, PSA 18.84, QED 0.85
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)CO1
InChIKey: LKDKZDZBTSCLCY-KRWDZBQOSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 900 nM (pChEMBL 6.050000190734863)
Descriptors: MW 430.35, ALogP 3.43, HBA 5, HBD 0, PSA 37.3, QED 0.73
Compound (SMILES): C[C@@H]1OC(c2ccccc2)=N[C@H]1CN1CCN(c2ccccc2)CC1
InChIKey: JNZNIWXTQKSJBP-PXNSSMCTSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 320 nM (pChEMBL 6.5)
Descriptors: MW 335.45, ALogP 3.04, HBA 4, HBD 0, PSA 28.07, QED 0.86
Compound (SMILES): COc1ccc(Br)cc1C1=N[C@@H](CN2CCN(c3ccccc3)CC2)[C@@H](C)O1
InChIKey: XHTCEJWQQIHAOR-UZLBHIALSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P14416
Assay: In vitro for its ability to displace [3H]- spiperone from cloned human dopamine D2 short receptor expressed in CHO cells
Measurement: Ki = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 444.37, ALogP 3.81, HBA 5, HBD 0, PSA 37.3, QED 0.7
Compound (SMILES): CO[C@@H]1C(=O)N(C(C)=O)[C@@H]1C(C)=O
InChIKey: ANAUDZOIXHBUAB-RQJHMYQMSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: The compound was evaluated in vitro for the inhibition of human leukocyte elastase(HLE)
Measurement: IC50 = 94000 nM (pChEMBL 4.03000020980835)
Descriptors: MW 185.18, ALogP -0.65, HBA 4, HBD 0, PSA 63.68, QED 0.54
Compound (SMILES): COc1ccc(C2=NNC(=O)C3CC=CCC23)cc1OC
InChIKey: MRBFFQVXMIGKST-UHFFFAOYSA-N
Target: Sodium-dependent noradrenaline transporter (SINGLE PROTEIN), Homo sapiens
UniProt: P23975
Assay: Displacement of [125I]RTI55 from human recombinant NET expressed in HEK293 cells
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 286.33, ALogP 2.12, HBA 4, HBD 1, PSA 59.92, QED 0.87
Compound (SMILES): CCOCCCC(CC(=O)O)N1CCc2cc(OCc3ccc(C(=N)N)cc3)ccc2C1=O
InChIKey: OZUJBTSZPLKRCK-UHFFFAOYSA-N
Target: Integrin alpha-IIb/beta-3 (PROTEIN COMPLEX), Homo sapiens
UniProt: P08514
Assay: Inhibition of fibrinogen binding to purified Human alphaIIb-beta3 integrin in ELISA with 1% bovine serum albumin (BSA)
Measurement: IC50 = 73 nM (pChEMBL 7.139999866485596)
Descriptors: MW 453.54, ALogP 3.21, HBA 5, HBD 3, PSA 125.94, QED 0.26