lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): O=C(N1CCOCC1)P(=O)(O)O
InChIKey: XUDXDIFMUCLQQH-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 50000 nM (pChEMBL 4.300000190734863)
Descriptors: MW 195.11, ALogP -0.38, HBA 3, HBD 2, PSA 87.07, QED 0.56
Compound (SMILES): Cc1c(C)n(C(C)c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12
InChIKey: LMMWKBUULPTEDR-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 52 nM (pChEMBL 7.28000020980835)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): O=C(NCc1ccccc1)c1cc(Cl)ccc1NS(=O)(=O)c1ccc(Cl)cc1
InChIKey: IYRAMAFSUTZZIW-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 5600 nM (pChEMBL 5.25)
Descriptors: MW 435.33, ALogP 4.72, HBA 3, HBD 2, PSA 75.27, QED 0.59
Compound (SMILES): CCN(CC)Cc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: BWBVBRWUSUPAGL-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 480.06, ALogP 5.9, HBA 5, HBD 2, PSA 60.5, QED 0.4
Compound (SMILES): Oc1cc(-c2ccccc2)nc2ncccc12
InChIKey: IPVMHKHKTQYJIL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Bos taurus
UniProt: P28190
Assay: Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor from bovine brain cortical membranes
Measurement: Ki = 16 nM (pChEMBL 7.800000190734863)
Descriptors: MW 222.25, ALogP 3, HBA 3, HBD 1, PSA 46.01, QED 0.69
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(F)ccc12
InChIKey: JYUCERXIHOMWBK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 1400 nM (pChEMBL 5.849999904632568)
Descriptors: MW 240.24, ALogP 3.14, HBA 3, HBD 1, PSA 46.01, QED 0.66
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Cl)ccc12
InChIKey: JSCUNIPKMPNPFX-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 300 nM (pChEMBL 6.519999980926514)
Descriptors: MW 256.69, ALogP 3.66, HBA 3, HBD 1, PSA 46.01, QED 0.68
Compound (SMILES): CCCCc1nn(-c2ccccc2Cl)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(C)(C)C)cc1
InChIKey: YRHWEGNWYOPJSQ-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 1300 nM (pChEMBL 5.889999866485596)
Descriptors: MW 553.13, ALogP 5.82, HBA 6, HBD 1, PSA 85.99, QED 0.28
Compound (SMILES): O=C(NC1CCCCCC1)P(=O)(O)O
InChIKey: PZCAQCXIXVTXSS-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 221.19, ALogP 1.6, HBA 2, HBD 3, PSA 86.63, QED 0.49
Compound (SMILES): O=C(NCC1CCCCC1)P(=O)(O)O
InChIKey: XBMRQHZMWARLEG-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 221.19, ALogP 1.45, HBA 2, HBD 3, PSA 86.63, QED 0.63
Compound (SMILES): Nc1nc2ccc(C(F)(F)F)cc2s1
InChIKey: WEDYEBJLWMPPOK-UHFFFAOYSA-N
Target: Sodium channel protein type 4 subunit alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P35499
Assay: Inhibition of human Nav 1.4 expressed in HEK293T cells assessed as tonic block at 0.1 Hz by whole cell patch clamp assay
Measurement: IC50 = 58000 nM (pChEMBL 4.239999771118164)
Descriptors: MW 218.2, ALogP 2.9, HBA 3, HBD 1, PSA 38.91, QED 0.74
Compound (SMILES): C[C@H]1CN(CCCOc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QCNAQOMPKAJUEF-PGRDOPGGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 339.48, ALogP 4.46, HBA 3, HBD 1, PSA 32.7, QED 0.79
Compound (SMILES): CCC(=O)NCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)O
InChIKey: FTIYADOJWVZWCI-XQYRJEKGSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation
Measurement: IC50 = 9000 nM (pChEMBL 5.050000190734863)
Descriptors: MW 1052.22
Compound (SMILES): N=C(N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(C(=O)c2ccccc2)cc1)NC(=O)[C@H](Cc1ccc(NC(=N)N)cc1)NC(=O)[C@H](Cc1ccc(F)cc1)NC(=O)/C=C/c1ccccc1)C(=O)N[C@@H](CCCNc1ccc([N+](=O)[O-])c2nonc12)C(=O)O
InChIKey: AMLDCGHYDNTFAE-PEOMNQJNSA-N
Target: Proteinase-activated receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P25116
Assay: Human Thrombin receptor 1 (PAR-1) antagonistic ability to inhibit SFLLRN-NH2 (2.7 uM)-induced platelet aggregation
Measurement: IC50 ~ 90000 nM (pChEMBL 4.046000003814697)
Descriptors: MW 1202.28
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4cncnc4)cc23)CC1
InChIKey: IVQOPWPGYZWSKH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 91 nM (pChEMBL 7.039999961853027)
Descriptors: MW 484.58, ALogP 4.43, HBA 5, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): O=C1NCCN1CCN1CCC(c2cn(-c3ccc(F)cc3)c3ccc(-c4ncccn4)cc23)CC1
InChIKey: TZOUCQOJXCRYRE-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 484.58, ALogP 4.43, HBA 5, HBD 1, PSA 66.29, QED 0.44
Compound (SMILES): Cn1nncc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: VHHAXHJBNHCDMA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): CCn1ncc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: NEBSYJAENXRLFM-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 501.61, ALogP 4.25, HBA 6, HBD 1, PSA 71.22, QED 0.41
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: DUTDDZFCPPOWFH-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4CCN4CCOCC4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: ORBDOXUKPRMJQT-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.82 nM (pChEMBL 8.109999656677246)
Descriptors: MW 778.78, ALogP 6.47, HBA 10, HBD 0, PSA 98.6, QED 0.14
Compound (SMILES): Cc1c(C)n(-c2ccccc2)c2nc(-c3ccccc3Cl)nc(N)c12
InChIKey: HSPVAVBSXPWBLK-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 990 nM (pChEMBL 6)
Descriptors: MW 348.84, ALogP 4.94, HBA 4, HBD 1, PSA 56.73, QED 0.56
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2c(OC)c1OC
InChIKey: QVMHMPGAVXLUTK-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 427.46, ALogP 5.67, HBA 7, HBD 1, PSA 85.63, QED 0.41
Compound (SMILES): CN(C)CCN(C)Cc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: HUUSVDCCWNOULF-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 509.1, ALogP 5.05, HBA 6, HBD 2, PSA 63.74, QED 0.4
Compound (SMILES): Oc1cc(-c2ccccc2)nc2nc(Br)ccc12
InChIKey: ZVIMMGQTBAKKGA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 301.14, ALogP 3.76, HBA 3, HBD 1, PSA 46.01, QED 0.7
Compound (SMILES): Cc1ccc2c(O)cc(-c3ccccc3F)nc2n1
InChIKey: AXHXSGOIYWBQTM-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Binding affinity against adenosine A1 receptor in human cortical membranes using [3H]CHA as radioligand
Measurement: Ki = 490 nM (pChEMBL 6.309999942779541)
Descriptors: MW 254.26, ALogP 3.45, HBA 3, HBD 1, PSA 46.01, QED 0.72
Compound (SMILES): CC(C)c1ccccc1Nc1ncnc2c1ncn2[C@H]1OC(CO)C(O)C1O
InChIKey: AEIAQTQSFDKUPO-SRMCDNDASA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Ligand Binding Assay: As Alt et al., 2002. Membranes (20 μg) are incubated in 50 mM Tris-HCl, pH 7.4 with [3H]diprenorphine or [3H]nociceptin in the absence or presence of varying concentrations of test compounds for 60 min in a shaking water bath at 25° C. Nonspecific binding is measured using 10 μM naloxone (MOR, DOR, KOR) or N/OFQ (NOP). Samples are filtered through GF/C glass-fiber filtermats mounted on a Brandel cell harvester and rinsed four times with 4° C. 50 mM Tris-HCl, pH 7.4 buffer. Filtermats are dried and 0.1 ml EcoLume scintillation cocktail added to each sample area to soak the filter. Each filtermat in a heat-sealed bag, is counted in a Wallac 1450 MicroBeta Liquid Scintillation and Luminescence Counter.
Measurement: Ki = 0.08 nM (pChEMBL 10.100000381469727)
Descriptors: MW 385.42, ALogP 1.3, HBA 9, HBD 4, PSA 125.55, QED 0.52
Compound (SMILES): CC(C)(C)c1cc(Sc2nnc(NC#N)s2)cc(C(C)(C)C)c1O
InChIKey: RWYDEIXAYCULGB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for the inhibition of 5-lipoxygenase in intact basophilic rat leukemia cells
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 362.52, ALogP 4.88, HBA 7, HBD 2, PSA 81.83, QED 0.6
Compound (SMILES): O=C(NC1CCCCC1)P(=O)(O)O
InChIKey: QQRCALUVCOFAOX-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 5590 nM (pChEMBL 5.25)
Descriptors: MW 207.17, ALogP 1.21, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CC1(C)N=C(N)N=C(N)N1c1cccc(CCCCc2ccccc2)c1
InChIKey: HIMYFSLMYAONKN-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Escherichia coli
UniProt: P0ABQ4
Assay: Binding affinity to Escherichia coli DHFR at 10 uM using spyro orange reporter dye by differential scanning fluorimetry
Measurement: Kd = 340 nM (pChEMBL 6.46999979019165)
Descriptors: MW 349.48, ALogP 3.44, HBA 5, HBD 2, PSA 80, QED 0.78
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC(C)C)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: BDFLDZUHSDGTRV-CQJMVLFOSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 533.71, ALogP 1.39, HBA 6, HBD 5, PSA 139.87, QED 0.22
Compound (SMILES): CCn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)nn1
InChIKey: CJGRIFQTJRPEFT-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 43 nM (pChEMBL 7.369999885559082)
Descriptors: MW 501.61, ALogP 4.25, HBA 6, HBD 1, PSA 71.22, QED 0.41
Compound (SMILES): Oc1ncnc2c1c1c(n2-c2ccccc2)CCCC1
InChIKey: GPETVGDYWDSMNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 2070 nM (pChEMBL 5.679999828338623)
Descriptors: MW 265.32, ALogP 3, HBA 4, HBD 1, PSA 50.94, QED 0.74
Compound (SMILES): C[C@H](OC(=O)NCc1ccccc1-c1ccccc1C(=O)NCCc1ccccn1)c1ccccc1
InChIKey: INIUOCWMNJACSH-QFIPXVFZSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 479.58, ALogP 5.71, HBA 4, HBD 2, PSA 80.32, QED 0.32
Compound (SMILES): CC(C)CCNS(=O)(=O)c1cc(C(=O)NC2CCc3ccccc32)c(Cl)cc1Cl
InChIKey: UENWWIRFGMDEQJ-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 455.41, ALogP 4.74, HBA 3, HBD 2, PSA 75.27, QED 0.63
Compound (SMILES): COc1cc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2cc1OC
InChIKey: DMWVGXGXHPOEPT-UHFFFAOYSA-N
Target: Ephrin type-B receptor 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P29323
Assay: Equilibrium binding constant for EPH receptor B2
Measurement: Kd = 58400 nM (pChEMBL 4.230000019073486)
Descriptors: MW 373.41, ALogP 5.18, HBA 6, HBD 1, PSA 65.5, QED 0.5
Compound (SMILES): COc1cccc(-n2c(C)c(C)c3c(N)ncnc32)c1OC
InChIKey: RRZLVVDBXSMRRG-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 54300 nM (pChEMBL 4.260000228881836)
Descriptors: MW 298.35, ALogP 2.64, HBA 6, HBD 1, PSA 75.19, QED 0.8
Compound (SMILES): CN(C)CCNCc1cc(NC(=O)CN2CCCCC2)cc(Nc2ccnc3cc(Cl)ccc23)c1
InChIKey: ABGNTYKAEGHSCJ-UHFFFAOYSA-N
Target: Amyloid-beta precursor protein (SINGLE PROTEIN), Homo sapiens
UniProt: P05067
Assay: Modulation of human wild-type APP695 expressed in SH-SY5Y cells assessed as inhibition of amyloid beta (1 to 40 residues) production measured after 24 hrs
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 495.07, ALogP 4.71, HBA 6, HBD 3, PSA 72.53, QED 0.35
Compound (SMILES): CCN(CC)C(=O)P(=O)(O)O
InChIKey: DCJBWQGCBUBISK-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 30000 nM (pChEMBL 4.519999980926514)
Descriptors: MW 181.13, ALogP 0.63, HBA 2, HBD 2, PSA 77.84, QED 0.63
Compound (SMILES): NS(=O)(=O)c1ccc(-n2nc(C(F)(F)F)c3c2-c2ccccc2CS3)cc1
InChIKey: FOTJKGZGHZQSLX-UHFFFAOYSA-N
Target: Prostaglandin G/H synthase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: P23219
Assay: Inhibition of Prostaglandin G/H synthase 1 (COX-1)
Measurement: IC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 411.43, ALogP 3.81, HBA 5, HBD 1, PSA 77.98, QED 0.7
Compound (SMILES): O=C(NC1CC1)P(=O)(O)O
InChIKey: XNEFJXZBPPJDHR-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 165.09, ALogP 0.04, HBA 2, HBD 3, PSA 86.63, QED 0.5
Compound (SMILES): CCC(CC)NC(=O)P(=O)(O)O
InChIKey: NBDIMGROXSSYHE-UHFFFAOYSA-N
Target: Carbonic anhydrase 12 (SINGLE PROTEIN), Homo sapiens
UniProt: O43570
Assay: Inhibition of human Carbonic anhydrase 12-mediated CO2 hydration by stopped-flow method
Measurement: IC50 = 4650 nM (pChEMBL 5.329999923706055)
Descriptors: MW 195.16, ALogP 1.06, HBA 2, HBD 3, PSA 86.63, QED 0.59
Compound (SMILES): CCC(C)NC(=O)P(=O)(O)O
InChIKey: FRMUISNHCCQMGM-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: In vitro inhibitory activity against recombinant matrix metalloprotease-1 was determined
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 181.13, ALogP 0.67, HBA 2, HBD 3, PSA 86.63, QED 0.56
Compound (SMILES): CC(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)CN(CC1CCCCC1)NC(=O)[C@@H](NC(C)=O)C(C)C)C(C)C
InChIKey: JNBVLGDICHLLTN-DZUOILHNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: In vitro inhibition of HIV-1 protease at pH 6 using 164 uM peptide substrate
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 573.78, ALogP 2.31, HBA 6, HBD 5, PSA 139.87, QED 0.2
Compound (SMILES): Nc1ccc2nc(N)sc2c1
InChIKey: HYBCFWFWKXJYFT-UHFFFAOYSA-N
Target: Rac GTPase-activating protein 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H0H5
Assay: PubChem BioAssay. Discovery of small molecule inhibitors of the oncogenic and cytokinetic protein MgcRacGAP - Primary and Confirmatory Screens. (Class of assay: confirmatory) 
Measurement: IC50  9570 nM (pChEMBL 5.019000053405762)
Descriptors: MW 165.22, ALogP 1.46, HBA 4, HBD 2, PSA 64.93, QED 0.58
Compound (SMILES): C[C@H]1CN(CCc2cccc(F)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: HCCVFSPHCNXGBG-HRAATJIYSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 3.2 nM (pChEMBL 8.489999771118164)
Descriptors: MW 327.44, ALogP 4.37, HBA 2, HBD 1, PSA 23.47, QED 0.9
Compound (SMILES): C[C@H]1CN(CCc2ccc(Cl)c(Cl)c2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: UOXOBPULBGPOLT-YCRPNKLZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 50 nM (pChEMBL 7.300000190734863)
Descriptors: MW 378.34, ALogP 5.54, HBA 2, HBD 1, PSA 23.47, QED 0.76
Compound (SMILES): Cn1cnnc1-c1ccc2c(c1)c(C1CCN(CCN3CCNC3=O)CC1)cn2-c1ccc(F)cc1
InChIKey: FGCMVLRDXLMALY-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 487.58, ALogP 3.77, HBA 6, HBD 1, PSA 71.22, QED 0.45
Compound (SMILES): Cn1cc(-c2ccc3c(c2)c(C2CCN(CCN4CCNC4=O)CC2)cn3-c2ccc(F)cc2)cn1
InChIKey: BJICDRUQIDTHQQ-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P61169
Assay: Displacement of [3H]spiperone (0.5 nM) from rat corpus striatum dopamine D2 receptor
Measurement: Ki = 570 nM (pChEMBL 6.239999771118164)
Descriptors: MW 486.6, ALogP 4.37, HBA 5, HBD 1, PSA 58.33, QED 0.44
Compound (SMILES): Cl.NCC(=O)[C@@H]1CCC[C@H]1C(=O)O
InChIKey: QALRCZZLZWMYQG-KGZKBUQUSA-N
Target: Xaa-Pro dipeptidase (SINGLE PROTEIN), Homo sapiens
UniProt: P12955
Assay: Inhibitory activity against porcine kidney prolidase
Measurement: Ki = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 171.2, ALogP 0.02, HBA 3, HBD 2, PSA 80.39, QED 0.63
Compound (SMILES): COc1cccc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc12
InChIKey: CKEHNTQJROCGHV-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 367.41, ALogP 5.65, HBA 5, HBD 1, PSA 67.17, QED 0.49
Compound (SMILES): Cc1c(C)n(C(C)c2ccccc2)c2nc(-c3cccc(Cl)c3)nc(N)c12
InChIKey: AUONECWBDHODLJ-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 376.89, ALogP 5.56, HBA 4, HBD 1, PSA 56.73, QED 0.51
Compound (SMILES): C=CCn1c(C)c(C)c2c(N)ncnc21
InChIKey: MQKQWVPBLVBURA-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 49000 nM (pChEMBL 4.309999942779541)
Descriptors: MW 202.26, ALogP 1.82, HBA 4, HBD 1, PSA 56.73, QED 0.76
Compound (SMILES): CCCCCCn1c(C)c(C)c2c(N)ncnc21
InChIKey: RGPDNZHZYSQNNL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 60000 nM (pChEMBL 4.21999979019165)
Descriptors: MW 246.36, ALogP 3.21, HBA 4, HBD 1, PSA 56.73, QED 0.82
Compound (SMILES): O=C(NCCc1ccccc1)C1(Cc2ccccc2)CCc2ccc(Cc3ccccc3)cc21
InChIKey: IDVYVVGIQIVDOX-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]BH-SP binding to tachykinin NK1 receptor in human IM-9 cells
Measurement: IC50 = 2400 nM (pChEMBL 5.619999885559082)
Descriptors: MW 445.61, ALogP 6.06, HBA 1, HBD 1, PSA 29.1, QED 0.35
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(C)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)CC
InChIKey: ZYNCQGUPXUKGPO-CCAWOAKWSA-N
Target: Endothelin-1 receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25101
Assay: Inhibition of ET-1 binding to Endothelin A receptor in cultured rabbit renal artery vascular smooth muscle cells
Measurement: IC50 = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 887.05, ALogP 3.06, HBA 8, HBD 10, PSA 280.78, QED 0.05
Compound (SMILES): COC(=O)C1(Cc2ccccc2)CCc2ccc(Cc3ccccc3)cc21
InChIKey: SCIFAMUXVONJNS-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Inhibition of [125I]BH-SP binding to tachykinin NK1 receptor in human IM-9 cells
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 356.47, ALogP 4.88, HBA 2, HBD 0, PSA 26.3, QED 0.61
Compound (SMILES): CC(C)(C)c1cc(Sc2nnc(O)o2)cc(C(C)(C)C)c1O
InChIKey: SSVOPRSYXZWOLB-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for the inhibition of 5-lipoxygenase in intact basophilic rat leukemia cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 322.43, ALogP 4.23, HBA 6, HBD 2, PSA 79.38, QED 0.86
Compound (SMILES): C[C@H]1CN(CCOc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: REBPJSIVAMSPEC-LAUBAEHRSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 325.45, ALogP 4.07, HBA 3, HBD 1, PSA 32.7, QED 0.9
Compound (SMILES): Cc1[nH]c2nc(-c3cccc(Cl)c3)nc(N)c2c1C
InChIKey: VQBZEVMABJZLSV-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 730 nM (pChEMBL 6.139999866485596)
Descriptors: MW 272.74, ALogP 3.48, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): Cc1[nH]c2nc(-c3ccc(Cl)cc3)nc(N)c2c1C
InChIKey: MCZJYBZXFJOYHL-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 1240 nM (pChEMBL 5.909999847412109)
Descriptors: MW 272.74, ALogP 3.48, HBA 3, HBD 2, PSA 67.59, QED 0.71
Compound (SMILES): Cc1[nH]c2nc(-c3ccccc3)nc(N)c2c1C
InChIKey: RPVNONVBMHXBQS-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 1490 nM (pChEMBL 5.829999923706055)
Descriptors: MW 238.29, ALogP 2.82, HBA 3, HBD 2, PSA 67.59, QED 0.68
Compound (SMILES): O=C(CN(CCc1ccc(F)cc1)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO
InChIKey: GIVHLLLIKQPKOB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 40000 nM (pChEMBL 4.400000095367432)
Descriptors: MW 598.68, ALogP 5.66, HBA 5, HBD 3, PSA 111.21, QED 0.13
Compound (SMILES): CCCCCN(CC(=O)NO)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1
InChIKey: JPXVSGRVNQTELH-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 100000 nM (pChEMBL 4)
Descriptors: MW 546.67, ALogP 5.47, HBA 5, HBD 3, PSA 111.21, QED 0.13
Compound (SMILES): COc1cc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2cc1OCCN1CCOCC1
InChIKey: UPMOASVPWGHSCQ-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 25 nM (pChEMBL 7.599999904632568)
Descriptors: MW 496.57, ALogP 5.36, HBA 8, HBD 1, PSA 88.87, QED 0.33
Compound (SMILES): N#Cc1cnc2cc(OCCCN3CCOCC3)ccc2c1Nc1ccc(Oc2ccccc2)cc1
InChIKey: NRIBQLACPGHUAA-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 68 nM (pChEMBL 7.170000076293945)
Descriptors: MW 480.57, ALogP 5.74, HBA 7, HBD 1, PSA 79.64, QED 0.31
Compound (SMILES): COc1ccc(OC)c2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc12
InChIKey: RKMDESNWRDHGIX-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): COc1cc(OC)c2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2c1
InChIKey: VYURVPVEVBZGHS-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 185 nM (pChEMBL 6.730000019073486)
Descriptors: MW 397.43, ALogP 5.66, HBA 6, HBD 1, PSA 76.4, QED 0.45
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccccc3)C2)cc(OC)c1OC
InChIKey: VDAMCZUHIJCJPK-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.47 nM (pChEMBL 8.130000114440918)
Descriptors: MW 704.84, ALogP 7.02, HBA 8, HBD 0, PSA 86.13, QED 0.13
Compound (SMILES): CCOCCn1c(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: JPUGXAMECQJERZ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.51 nM (pChEMBL 8.119999885559082)
Descriptors: MW 737.73, ALogP 7.17, HBA 9, HBD 0, PSA 95.36, QED 0.1
Compound (SMILES): CC(C)(C)c1cc(Sc2nnc(S)s2)cc(C(C)(C)C)c1O
InChIKey: AOZAHKUGJGJVQY-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for the inhibition of 5-lipoxygenase in intact basophilic rat leukemia cells
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 354.57, ALogP 5.28, HBA 6, HBD 2, PSA 46.01, QED 0.72
Compound (SMILES): CC(C)(C)c1cc(/C=C/c2nnc(S)s2)cc(C(C)(C)C)c1O
InChIKey: ZWGTUOQMKRRRNZ-BQYQJAHWSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for the inhibition of 5-lipoxygenase in intact basophilic rat leukemia cells
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 348.54, ALogP 5.3, HBA 5, HBD 2, PSA 46.01, QED 0.72
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5n4Cc4ccc(F)cc4)CC3)(c3ccc4c(c3)OCO4)C2)cc(OC)c1OC
InChIKey: USQNYIPSWUNBEC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 6.84 nM (pChEMBL 8.15999984741211)
Descriptors: MW 748.85, ALogP 6.75, HBA 10, HBD 0, PSA 104.59, QED 0.13
Compound (SMILES): COc1cc(C(=O)N2CCC(CCN3CCC(C(=O)c4nc5ccccc5[nH]4)CC3)(c3ccc(Cl)c(Cl)c3)C2)cc(OC)c1OC
InChIKey: BSVGNAQMDXJFNE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.27 nM (pChEMBL 8.140000343322754)
Descriptors: MW 665.62, ALogP 6.66, HBA 7, HBD 1, PSA 96.99, QED 0.19
Compound (SMILES): COc1ccc(N(C)C)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: BGXQNEJEOAGRKU-FPOVZHCZSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Antagonist activity for Tachykinin receptor 1 as displacement of [3H]-Substance P in human IM-9 cells
Measurement: IC50 = 0.56 nM (pChEMBL 9.25)
Descriptors: MW 339.48, ALogP 3.34, HBA 4, HBD 2, PSA 36.53, QED 0.85
Compound (SMILES): COc1ccc(OC(F)(F)F)cc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChIKey: ZIWFCOIGUNPHPM-HKUYNNGSSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Displacement of [125I]-labeled SP from the human Tachykinin receptor 1 expressed in CHO cells
Measurement: IC50 = 0.14 nM (pChEMBL 9.850000381469727)
Descriptors: MW 380.41, ALogP 4.18, HBA 4, HBD 2, PSA 42.52, QED 0.79
Compound (SMILES): Sc1nc(S)c2c3c(n(-c4ccccc4)c2n1)CCCC3
InChIKey: SMYZWAOVOBCSNO-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25099
Assay: Binding affinity against Adenosine A1 receptor from rat brain membrane using [3H]R-PIA as radioligand
Measurement: Ki = 84800 nM (pChEMBL 4.070000171661377)
Descriptors: MW 313.45, ALogP 3.88, HBA 5, HBD 2, PSA 30.71, QED 0.41
Compound (SMILES): N#Cc1cnc2ccccc2c1Nc1ccc(Oc2ccccc2)cc1
InChIKey: NOUNORLHGGWAFT-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 680 nM (pChEMBL 6.170000076293945)
Descriptors: MW 337.38, ALogP 5.64, HBA 4, HBD 1, PSA 57.94, QED 0.52
Compound (SMILES): COc1ccc2c(Nc3ccc(Oc4ccccc4)cc3)c(C#N)cnc2c1
InChIKey: HVBPQPROGXXCLH-UHFFFAOYSA-N
Target: Dual specificity mitogen-activated protein kinase kinase 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q02750
Assay: Inhibition of ERK-phosphorylation by MEK-ERK in direct ELISA
Measurement: IC50 = 125 nM (pChEMBL 6.900000095367432)
Descriptors: MW 367.41, ALogP 5.65, HBA 5, HBD 1, PSA 67.17, QED 0.49
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccc(F)cc2)cc1
InChIKey: HZIBLUNQSCPVRC-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.68 nM (pChEMBL 9.170000076293945)
Descriptors: MW 652.67, ALogP 6.37, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2F)cc1
InChIKey: VQNOTIYWHVRPAM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.13 nM (pChEMBL 9.890000343322754)
Descriptors: MW 652.67, ALogP 6.37, HBA 7, HBD 1, PSA 103.06, QED 0.18
Compound (SMILES): CC1CC1Cc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1
InChIKey: CCJJBAOBCOBULM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 646.69, ALogP 6.09, HBA 7, HBD 1, PSA 103.06, QED 0.21
Compound (SMILES): O=C(NS(=O)(=O)c1ccccc1-c1ccc(Cn2c(CCCC(F)(F)F)nn(-c3ccccc3C(F)(F)F)c2=O)cc1)c1ccccc1
InChIKey: VSSNYYVTPWFYPM-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 688.65, ALogP 6.77, HBA 7, HBD 1, PSA 103.06, QED 0.16
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2(C)CC2)cc1
InChIKey: QNLLWVNFFXLKJP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.8 nM (pChEMBL 9.100000381469727)
Descriptors: MW 612.67, ALogP 5.72, HBA 7, HBD 1, PSA 103.06, QED 0.25
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCCCCC2)cc1
InChIKey: FTJIFYIITVETKU-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 654.75, ALogP 6.89, HBA 7, HBD 1, PSA 103.06, QED 0.19
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCCCC2)cc1
InChIKey: KLYVARHCIOHMIV-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.15 nM (pChEMBL 9.819999694824219)
Descriptors: MW 640.73, ALogP 6.5, HBA 7, HBD 1, PSA 103.06, QED 0.21
Compound (SMILES): CCCCc1nn(-c2ccccc2C(F)(F)F)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)C2CCCC2)cc1
InChIKey: BPMHTBBVCZRJAP-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 0.32 nM (pChEMBL 9.489999771118164)
Descriptors: MW 626.7, ALogP 6.11, HBA 7, HBD 1, PSA 103.06, QED 0.23
Compound (SMILES): CCCCN(C)C(=O)CCCCCC/C=C\CCC(c1ccc(O)c(C(C)C)c1)c1c(C)cc(OCC(=O)O)cc1C
InChIKey: HGCHTOCFDDIWOI-QBFSEMIESA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity towards thyroid hormone receptor (hTR alpha 1)
Measurement: Kd = 240 nM (pChEMBL 6.619999885559082)
Descriptors: MW 579.82, ALogP 8.66, HBA 4, HBD 2, PSA 87.07, QED 0.13
Compound (SMILES): O=C(CN(CCCc1ccccc1)C(=O)CN(Cc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO
InChIKey: ZWSBOQGJEGJBLB-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 43000 nM (pChEMBL 4.369999885559082)
Descriptors: MW 566.66, ALogP 5.48, HBA 5, HBD 3, PSA 111.21, QED 0.15
Compound (SMILES): CC[C@@H](NC(=O)c1ccccc1NS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIKey: UGGBROYYZSXTRR-OAQYLSRUSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 408.52, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.6
Compound (SMILES): CC(=O)N1CCN(c2ccc(OC[C@H]3CO[C@@](Cn4ccnc4)(c4ccc(Cl)cc4Cl)O3)cc2)CC1
InChIKey: XMAYWYJOQHXEEK-JYFHCDHNSA-N
Target: Lanosterol 14-alpha demethylase (SINGLE PROTEIN), Rattus norvegicus
UniProt: Q64654
Assay: Inhibition of lanosterol 14 alpha-demethylase cytochrome P450 51A
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 531.44, ALogP 4.21, HBA 7, HBD 0, PSA 69.06, QED 0.46
Compound (SMILES): CCCCc1nn(CC(C)(C)C)c(=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)NC(=O)c2ccccc2)cc1.ClCCl
InChIKey: DYHSIHALENTIHI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor (SINGLE PROTEIN), Oryctolagus cuniculus
UniProt: P34976
Assay: In vitro inhibitory activity against angiotensin II rabbit aorta AT1 receptor using radioligand [125I]-Sar Ile-AII
Measurement: IC50 = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 560.72, ALogP 5.27, HBA 7, HBD 1, PSA 103.06, QED 0.28
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)NC(c2ccccc2)C2CC2)cc1
InChIKey: SQHRMUUVYVJDQX-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 420.53, ALogP 4.68, HBA 3, HBD 2, PSA 75.27, QED 0.58
Compound (SMILES): O=C(CN(CCCc1ccccc1)C(=O)CN(CCCc1ccccc1)C(=O)Nc1ccc(Oc2ccccc2)cc1)NO
InChIKey: WWORPQDFFFNCBZ-UHFFFAOYSA-N
Target: 72 kDa type IV collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P08253
Assay: Inhibitory activity against matrix metalloprotease-2 (MMP-2).
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 594.71, ALogP 5.91, HBA 5, HBD 3, PSA 111.21, QED 0.12
Compound (SMILES): CC(C)(C)c1cc(Sc2nnc(S)o2)cc(C(C)(C)C)c1O
InChIKey: JXUIROAWHGNJNN-UHFFFAOYSA-N
Target: Polyunsaturated fatty acid 5-lipoxygenase (SINGLE PROTEIN), Rattus norvegicus
UniProt: P12527
Assay: The compound was tested for the inhibition of 5-lipoxygenase in intact basophilic rat leukemia cells
Measurement: IC50 = 2000 nM (pChEMBL 5.699999809265137)
Descriptors: MW 338.5, ALogP 4.81, HBA 6, HBD 2, PSA 59.15, QED 0.77
Compound (SMILES): CO[C@H]1[C@@H](O)[C@H](n2ccc(=O)[nH]c2=O)O[C@@H]1[C@@H](O[C@H]1OC(C(=O)N[C@H]2CCCCNC2=O)=C[C@H](O)[C@@H]1O)C(N)=O
InChIKey: BISOEENGZHMDEO-RLXIHFJVSA-N
Target: UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9H3H5
Assay: Inhibition of human DPAGT1 expressed in HEK293 (Expi293) cells incubated for 2 hrs using UDP-GlcN-Cg-FITC and alpha-dihydroundecap-renyl phosphate by reversed-phase HPLC analysis
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 569.52, ALogP -4.57, HBA 13, HBD 7, PSA 253.76, QED 0.16
Compound (SMILES): C[C@H](CN1CCN(c2cc(F)c(F)cc2F)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: WCWNYVYNQAPOOX-OAHLLOKOSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity for human Alpha-1A adrenergic receptor
Measurement: Ki = 14900 nM (pChEMBL 4.829999923706055)
Descriptors: MW 423.48, ALogP 3.32, HBA 4, HBD 0, PSA 43.86, QED 0.55
Compound (SMILES): CCCCCCCCCOc1ccc2[nH]cc(CCN)c2c1
InChIKey: YHSMSRREJYOGQJ-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was measured on 5-hydroxytryptamine 1A receptor in AK cells transfected with human 5-HT1A gene labeled with [3H]-8-OH-DPAT
Measurement: Ki = 315 nM (pChEMBL 6.5)
Descriptors: MW 302.46, ALogP 4.8, HBA 2, HBD 2, PSA 51.04, QED 0.59
Compound (SMILES): C[C@H]1CN(CCCCc2ccccc2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: KUHRKDRJGGTHKQ-WMZHIEFXSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 337.51, ALogP 5.01, HBA 2, HBD 1, PSA 23.47, QED 0.75
Compound (SMILES): C[C@@H]1CN(CCCc2cccs2)CC[C@]1(C)c1cccc(O)c1
InChIKey: QKKOFEVVROUWFB-UZLBHIALSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 1.8 nM (pChEMBL 8.739999771118164)
Descriptors: MW 329.51, ALogP 4.69, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccccn1)C(=O)N[C@H](C)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O
InChIKey: PTZCFOXVZZQWSC-LOMOANGOSA-N
Target: Gonadotropin-releasing hormone receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30969
Assay: Concentration of the peptide which displaces 50% of 125 I-[D-Lys6] gonadotropin-releasing hormone bound to rat pituitary membranes
Measurement: IC50 = 28 nM (pChEMBL 7.550000190734863)
Descriptors: MW 981.56, ALogP 0.41, HBA 10, HBD 9, PSA 315.29, QED 0.03
Compound (SMILES): CCOC(=O)CCCn1c(C(=O)C2CCN(CCC3(c4ccc(Cl)c(Cl)c4)CCN(C(=O)c4cc(OC)c(OC)c(OC)c4)C3)CC2)nc2ccccc21
InChIKey: CUKBOHPSSFJJFQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.57 nM (pChEMBL 8.119999885559082)
Descriptors: MW 779.76, ALogP 7.48, HBA 10, HBD 0, PSA 112.43, QED 0.09
Compound (SMILES): COC(=O)c1ccc(Cn2c(C(=O)C3CCN(CCC4(c5ccc(OC)c(OC)c5)CCN(C(=O)c5cc(OC)c(OC)c(OC)c5)C4)CC3)nc3ccccc32)cc1
InChIKey: RBJZEZVXAVEQFQ-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P30547
Assay: Antagonistic activity against Tachykinin receptor 1
Measurement: IC50 = 7.63 nM (pChEMBL 8.119999885559082)
Descriptors: MW 804.94, ALogP 6.68, HBA 12, HBD 0, PSA 130.89, QED 0.08
Compound (SMILES): N#Cc1ccc(C(=O)Nc2ccccc2N2CCCCC2)cc1
InChIKey: PXVUSVBMHDUSCU-UHFFFAOYSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibition of human recombinant MMP-I
Measurement: IC50 = 55000 nM (pChEMBL 4.260000228881836)
Descriptors: MW 305.38, ALogP 3.8, HBA 3, HBD 1, PSA 56.13, QED 0.94
Compound (SMILES): C=CCC(c1ccc(O)c(C(C)C)c1)c1c(C)cc(OCC(=O)O)cc1C
InChIKey: AWOYKHJWMXPCTQ-UHFFFAOYSA-N
Target: Thyroid hormone receptor alpha (SINGLE PROTEIN), Homo sapiens
UniProt: P10827
Assay: Binding affinity towards thyroid hormone receptor (hTR alpha 1)
Measurement: Kd = 430 nM (pChEMBL 6.369999885559082)
Descriptors: MW 368.47, ALogP 5.3, HBA 3, HBD 2, PSA 66.76, QED 0.62
Compound (SMILES): Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)N(Cc2ccccc2)Cc2cc[nH]n2)cc1
InChIKey: DHWNQGUFUBMYBV-UHFFFAOYSA-N
Target: Potassium voltage-gated channel subfamily A member 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P22460
Assay: Inhibitory effect against human voltage-gated potassium channel subunit Kv1.5 expressed in Xenopus oocytes
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 460.56, ALogP 4.36, HBA 4, HBD 2, PSA 95.16, QED 0.41
Compound (SMILES): C[C@H](N)C(=S)N1CCSC1
InChIKey: NRUOPZCNSMPDPG-YFKPBYRVSA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Dipeptidyl Peptidase II (Quiescent cell proline peptidase)
Measurement: Ki = 277 nM (pChEMBL 6.559999942779541)
Descriptors: MW 176.31, ALogP 0.67, HBA 3, HBD 1, PSA 29.26, QED 0.59
Compound (SMILES): C[C@H](N)C(=S)N1CCCC1
InChIKey: JUPUJRCJICHRIW-LURJTMIESA-N
Target: Dipeptidyl peptidase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UHL4
Assay: Inhibition of Dipeptidyl Peptidase II (Quiescent cell proline peptidase)
Measurement: Ki = 1430 nM (pChEMBL 5.840000152587891)
Descriptors: MW 158.27, ALogP 0.76, HBA 2, HBD 1, PSA 29.26, QED 0.57
Compound (SMILES): Cn1cnc(-c2ccc3c(c2)c(C2CCN(CCn4c(=O)[nH]c5ccccc5c4=O)CC2)cn3-c2ccc(F)cc2)n1
InChIKey: SQHPLCBBYWXCOO-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Bos taurus
UniProt: P18130
Assay: Displacement of [3H]prazosin (0.3 nM) from bovine Alpha-1A adrenergic receptor expressed in BHK cells
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 563.64, ALogP 4.45, HBA 8, HBD 1, PSA 93.74, QED 0.32
Compound (SMILES): CCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1C
InChIKey: CRJUJZNGVQRIJL-UHFFFAOYSA-N
Target: Potassium-transporting ATPase alpha chain 1 (SINGLE PROTEIN), Sus scrofa
UniProt: P19156
Assay: In vitro inhibition of H+/K+ ATPase activity was determined in gastric vesicles of pig using ATPase assay with pH 7
Measurement: IC50 = 850 nM (pChEMBL 6.070000171661377)
Descriptors: MW 336.39, ALogP 4.47, HBA 5, HBD 1, PSA 60.45, QED 0.7
Compound (SMILES): CCCCCCCN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1
InChIKey: JGTZSCABIIBTAA-FXAWDEMLSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 0.62 nM (pChEMBL 9.210000038146973)
Descriptors: MW 303.49, ALogP 4.96, HBA 2, HBD 1, PSA 23.47, QED 0.72
Compound (SMILES): C[C@H]1CN(CCCc2cccs2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: QKKOFEVVROUWFB-OXJNMPFZSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 0.2 nM (pChEMBL 9.699999809265137)
Descriptors: MW 329.51, ALogP 4.69, HBA 3, HBD 1, PSA 23.47, QED 0.86
Compound (SMILES): C[C@H]1CN(Cc2ccco2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: WDGFJRLYWYWLLP-KBXCAEBGSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu opioid receptor by displacement of [3H]NAL from rat brain homogenates
Measurement: Ki = 5.8 nM (pChEMBL 8.239999771118164)
Descriptors: MW 285.39, ALogP 3.78, HBA 3, HBD 1, PSA 36.61, QED 0.93
Compound (SMILES): C[C@H]1CN(CC2CCCO2)CC[C@@]1(C)c1cccc(O)c1
InChIKey: YTCFSEQUWGPVLS-HXFVUSARSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P33535
Assay: Binding affinity towards mu-opioid receptor by displacement of [3H]NAL at 10 nM from rat brain homogenates
Measurement: Ki = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 289.42, ALogP 3.17, HBA 3, HBD 1, PSA 32.7, QED 0.93
Compound (SMILES): CCc1ccc2nc(N)sc2c1
InChIKey: XSDOQGXRBLPHHU-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 = 2238.7 nM (pChEMBL 5.650000095367432)
Descriptors: MW 178.26, ALogP 2.44, HBA 3, HBD 1, PSA 38.91, QED 0.73