lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): NS(=O)(=O)c1ccc(N/C(S)=N\c2ccc(-c3c4ccc(=O)cc-4oc4cc(O)ccc34)c(C(=O)O)c2)cc1
InChIKey: FJWDQDFFNNIYIC-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 41 nM (pChEMBL 7.389999866485596)
Descriptors: MW 561.6, ALogP 4.65, HBA 7, HBD 5, PSA 172.29, QED 0.09
Compound (SMILES): NS(=O)(=O)c1ccc(C/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: ZSUMNRYQCPFSFL-ACXHZZMFSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 44 nM (pChEMBL 7.360000133514404)
Descriptors: MW 575.62, ALogP 4.16, HBA 7, HBD 5, PSA 171.87, QED 0.14
Compound (SMILES): c1cnc2c(c1)O[C@H]1CCN3CC[C@@]1(C2)C3
InChIKey: SUPRUPHAEXPGPF-QWHCGFSZSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 216.28, ALogP 1.48, HBA 3, HBD 0, PSA 25.36, QED 0.66
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)C(C)C)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: SMRGWTOAIPPICP-AZKXBNKQSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor kappa1 expressed in CHO cells
Measurement: EC50 = 360 nM (pChEMBL 6.440000057220459)
Descriptors: MW 460.52, ALogP 3.64, HBA 8, HBD 0, PSA 109.11, QED 0.49
Compound (SMILES): C[C@H]1[C@H](OC(=O)CCC(=O)O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIKey: FIHJKUPKCHIPAT-AHIGJZGOSA-N
Target: Voltage-dependent L-type calcium channel subunit alpha-1C (SINGLE PROTEIN), Rattus norvegicus
UniProt: P22002
Assay: Compound was evaluated for inhibition of rat Cacna1c in an in vitro assay with cellular components measured by membrane filtration
Measurement: AC50 > 30000 nM (pChEMBL 4.5229997634887695)
Descriptors: MW 384.43, ALogP 2.6, HBA 7, HBD 1, PSA 100.52, QED 0.58
Compound (SMILES): O=C1C(=O)N(Cc2cc3ccccc3s2)c2c(Br)cccc21
InChIKey: UFOWXDUBQLPEOX-UHFFFAOYSA-N
Target: Chymotrypsin-C (SINGLE PROTEIN), Homo sapiens
UniProt: Q99895
Assay: In vitro inhibitory concentration against Chymotrypsin (serine protease)
Measurement: IC50 = 10400 nM (pChEMBL 4.980000019073486)
Descriptors: MW 372.24, ALogP 4.39, HBA 3, HBD 0, PSA 37.38, QED 0.63
Compound (SMILES): CC1CC[C@@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC=C5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: KWVISVAMQJWJSZ-DXZIWIJNSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 207 nM (pChEMBL 6.679999828338623)
Descriptors: MW 413.65, ALogP 5.29, HBA 3, HBD 2, PSA 41.49, QED 0.53
Compound (SMILES): COC(=O)[C@@H]1C[C@H](O)[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: KLGGDJQYLQYXCH-JELYZVLYSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 392.45, ALogP 2.22, HBA 7, HBD 2, PSA 106.2, QED 0.74
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: MQVPACXYSJDEHQ-MVPSLEAZSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 9.6 nM (pChEMBL 8.020000457763672)
Descriptors: MW 1626.89
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: ZWSIFNIMWCIVIU-FTYNLOLUSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta2
Measurement: IC50 = 61 nM (pChEMBL 7.210000038146973)
Descriptors: MW 1641.94
Compound (SMILES): C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCN=C(N)N)C(N)=O
InChIKey: GWMPLPRCVNXVGX-DCVARKJOSA-N
Target: Neuronal acetylcholine receptor subunit alpha-9 (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UGM1
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha9; Range is 100-200 nM
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 1252.48
Compound (SMILES): C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C=O)CS)[C@@H](C)O
InChIKey: LPYOFVQCAYSFSJ-ZPHNVFFWSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha7; Range is 0.3-1.5 nM
Measurement: IC50 = 0.75 nM (pChEMBL 9.119999885559082)
Descriptors: MW 1561.81
Compound (SMILES): CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CN)[C@@H](C)O)C(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C=O)CCCN=C(N)N
InChIKey: UBFPRQOOAXMTBD-JQRIEUKHSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4; Range is 0.3-1.5 nM
Measurement: IC50 = 1.5 nM (pChEMBL 8.819999694824219)
Descriptors: MW 1826.24
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c(C(C)(N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: QNQVRZVVXJSKJS-UHFFFAOYSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Effective concentration against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 780 nM (pChEMBL 6.110000133514404)
Descriptors: MW 409.47, ALogP 4.26, HBA 4, HBD 4, PSA 121.46, QED 0.31
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccsc2)s1
InChIKey: GIUAKHCGCACFRV-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 318.47, ALogP 3.3, HBA 4, HBD 1, PSA 32.34, QED 0.94
Compound (SMILES): C[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)CNC(=O)CN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CS)C(N)=O
InChIKey: URCPIVZAKGXXGX-AOALLVCUSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 0.3 nM (pChEMBL 9.520000457763672)
Descriptors: MW 1712.9
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CCCC3)C(=O)Nc3ccc(C(F)(F)F)c(F)c3)cc2)c1
InChIKey: XEZTZOZLTARYHV-UHFFFAOYSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Antagonist activity at MCHR1 (unknown origin) expressed in CHO cells co-expressing aequorin incubated for 10 mins by luminescence assay
Measurement: IC50 = 5.2 nM (pChEMBL 8.279999732971191)
Descriptors: MW 496.51, ALogP 6.52, HBA 3, HBD 1, PSA 59.37, QED 0.4
Compound (SMILES): Cc1n[nH]c(-c2ccc(O)cc2O)c1-c1ccc2c(c1)OCCO2
InChIKey: SQSSUJCNDQSVLG-UHFFFAOYSA-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
Measurement: IC50 = 4730 nM (pChEMBL 5.329999923706055)
Descriptors: MW 324.34, ALogP 3.23, HBA 5, HBD 3, PSA 87.6, QED 0.67
Compound (SMILES): CC(C)[C@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChIKey: DWAWDSVKAUWFHC-HSZRJFAPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 334.51, ALogP 5.06, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): COc1cc2c3cc1Oc1cccc(c1O)C[C@@H]1c4c(cc(OC)c(O)c4Oc4ccc(cc4)CC3N(C)CC2)CC[N+]1(C)C
InChIKey: UGVZQONVYMSONW-YPJJGMIRSA-O
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: IC50 = 4100 nM (pChEMBL 5.389999866485596)
Descriptors: MW 609.74, ALogP 6.7, HBA 7, HBD 2, PSA 80.62, QED 0.24
Compound (SMILES): CCCc1c(SC2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIKey: CLKFNGKDJYMUPK-UHFFFAOYSA-N
Target: Human immunodeficiency virus type 1 reverse transcriptase (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72547
Assay: Concentration required for 50% inhibition of human immunodeficiency virus type 1 reverse transcriptase mutant type Cys181
Measurement: IC50 = 860 nM (pChEMBL 6.070000171661377)
Descriptors: MW 335.9, ALogP 5.56, HBA 2, HBD 1, PSA 32.86, QED 0.79
Compound (SMILES): C=CCNC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: HXDLECJGRJJMFS-AZKXBNKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki = 6460 nM (pChEMBL 5.190000057220459)
Descriptors: MW 473.52, ALogP 3.35, HBA 8, HBD 1, PSA 121.14, QED 0.39
Compound (SMILES): O=c1c(Br)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIKey: DWDCLEHDNICBMI-JGVFFNPUSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Rattus norvegicus
UniProt: P09483
Assay: Displacement of [3H]epibatidine from rat alpha4beta2 nAChR
Measurement: IC50 = 0.309 nM (pChEMBL 9.510000228881836)
Descriptors: MW 269.14, ALogP 1.32, HBA 3, HBD 1, PSA 34.03, QED 0.77
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@@H](N)COP(=O)(O)O)n2)cc1.O=C(O)C(F)(F)F
InChIKey: ZCSCDRUDJGGNKN-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Effective concentration against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 330 nM (pChEMBL 6.480000019073486)
Descriptors: MW 395.44, ALogP 4.09, HBA 4, HBD 4, PSA 121.46, QED 0.32
Compound (SMILES): CC(C)[C@@](C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChIKey: DWAWDSVKAUWFHC-QHCPKHFHSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 4 nM (pChEMBL 8.399999618530273)
Descriptors: MW 334.51, ALogP 5.06, HBA 2, HBD 0, PSA 27.03, QED 0.64
Compound (SMILES): CC1=C2C[C@H]3[C@@H](CC=C4C[C@@H](O)CC[C@@]43C)[C@@H]2CC[C@]12O[C@]1(C)C[C@H](C)CN[C@H]1[C@H]2C
InChIKey: RAHCWWLGPKNZDP-ZBABXINMSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 425.66, ALogP 5.39, HBA 3, HBD 2, PSA 41.49, QED 0.51
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: RTUKHTWIYVLLMU-HDKIKNFVSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.52, ALogP 3.36, HBA 9, HBD 0, PSA 118.34, QED 0.48
Compound (SMILES): CN[C@@H](C)C/C=C/c1cncc(OC(C)C)c1
InChIKey: RPCVIAXDAUMJJP-PZBABLGHSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 234.34, ALogP 2.88, HBA 3, HBD 1, PSA 34.15, QED 0.82
Compound (SMILES): CN(C)CCN(C(=O)Nc1ccc(F)c(Cl)c1)c1ccc(-c2cccc(C#N)c2)cc1
InChIKey: TWIOADNIUSVZGY-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of 5-hydroxytryptamine reuptake by serotonin transporter
Measurement: Ki = 1076 nM (pChEMBL 5.96999979019165)
Descriptors: MW 436.92, ALogP 5.62, HBA 3, HBD 1, PSA 59.37, QED 0.55
Compound (SMILES): COC(=O)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: NOJSGQIOUDVCAR-VAUWNMAASA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 476.48, ALogP 2.15, HBA 10, HBD 0, PSA 135.41, QED 0.36
Compound (SMILES): c1ccc(-c2cnc3c(c2)CC2(CN4CCC2CC4)O3)cc1
InChIKey: GIRLVGYIIVFTLI-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha4/beta2 (PROTEIN COMPLEX), Homo sapiens
UniProt: P43681
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha4-beta2
Measurement: EC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 292.38, ALogP 3.15, HBA 3, HBD 0, PSA 25.36, QED 0.81
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: JPQCLBRBPPZECE-VOVNARLJSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor kappa1 expressed in CHO cells
Measurement: EC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 468.52, ALogP 2.41, HBA 9, HBD 0, PSA 126.18, QED 0.48
Compound (SMILES): CCCCCCCCCCCCC(C#N)(CCCN(C)CCc1ccccc1)c1ccccc1
InChIKey: KLBJRPVUPJXXCM-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1 nM (pChEMBL 9)
Descriptors: MW 460.75, ALogP 8.71, HBA 2, HBD 0, PSA 27.03, QED 0.2
Compound (SMILES): CC1CC[C@]2(NC1)O[C@H]1C[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C
InChIKey: XYNPYHXGMWJBLV-NYAPYGRYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 81 nM (pChEMBL 7.090000152587891)
Descriptors: MW 415.66, ALogP 5.37, HBA 3, HBD 2, PSA 41.49, QED 0.56
Compound (SMILES): CCCN(CCC)c1nc(N)nc2c1NC(c1ccccc1)CN2
InChIKey: ZDDJPAWAMPLPBE-UHFFFAOYSA-N
Target: Nitric oxide synthase 3 (SINGLE PROTEIN), Homo sapiens
UniProt: P29474
Assay: Inhibitory activity against human Nitric oxide synthase-III with 2 uM H4Bip for 30 min
Measurement: IC50 = 48140 nM (pChEMBL 4.320000171661377)
Descriptors: MW 326.45, ALogP 3.26, HBA 6, HBD 3, PSA 79.1, QED 0.76
Compound (SMILES): CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@H](CO)NC(=O)[C@H](CS)NC(=O)[C@H](CS)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CC(=O)O)C(C)C)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CS)C(N)=O
InChIKey: BGMUZBOFMKWKCS-AUGUZLKCSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha3-beta4; Range is 0.7-1 nM
Measurement: IC50 = 1 nM (pChEMBL 9)
Descriptors: MW 1829.14
Compound (SMILES): CCCCCCCCCCCCCN1C[C@@H](C)O[C@@H](C)C1
InChIKey: YTOPFCCWCSOHFV-KDURUIRLSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 0.04 nM (pChEMBL 10.399999618530273)
Descriptors: MW 297.53, ALogP 5.41, HBA 2, HBD 0, PSA 12.47, QED 0.45
Compound (SMILES): O=C(NC1CN2CCC1CC2)c1ccc(-c2ccccn2)s1
InChIKey: UUSSDOJBSVGPEU-UHFFFAOYSA-N
Target: Neuronal acetylcholine receptor; alpha3/beta4 (PROTEIN COMPLEX), Homo sapiens
UniProt: P32297
Assay: Effective concentration against Nicotinic acetylcholine receptor alpha3-beta4
Measurement: EC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 313.43, ALogP 2.63, HBA 4, HBD 1, PSA 45.23, QED 0.95
Compound (SMILES): CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C(=O)Nc2ccc(O)cc2)C(C)(C)CCC1n1ccnc1
InChIKey: JHEWGPADVYIQFU-LBTWASEZSA-N
Target: Cytochrome P450 26A1 (SINGLE PROTEIN), Homo sapiens
UniProt: O43174
Assay: Inhibition of ATRA-induced CYP26 in human T47D cells assessed as ATRA metabolism using [11.12-3H]-ATRA
Measurement: IC50 = 24 nM (pChEMBL 7.619999885559082)
Descriptors: MW 457.62, ALogP 6.91, HBA 4, HBD 2, PSA 67.15, QED 0.27
Compound (SMILES): CN1CCC[C@H]1COc1cnc(Cl)c(-c2ccc(Cl)cc2)c1
InChIKey: XEKZEACGPKAUFE-AWEZNQCLSA-N
Target: Neuronal acetylcholine receptor subunit alpha-7 (SINGLE PROTEIN), Homo sapiens
UniProt: P36544
Assay: Inhibitory concentration against Nicotinic acetylcholine receptor alpha 7
Measurement: IC50 = 8500 nM (pChEMBL 5.070000171661377)
Descriptors: MW 337.25, ALogP 4.53, HBA 3, HBD 0, PSA 25.36, QED 0.77
Compound (SMILES): COc1cc2c(cc1OC)C1Cc3ccc(OC)c(OC)c3CN1CC2
InChIKey: AEQDJSLRWYMAQI-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 355.43, ALogP 3.38, HBA 5, HBD 0, PSA 40.16, QED 0.84
Compound (SMILES): COc1cc(OC)c(C(=O)CCCN2CCCC2)c(OC)c1
InChIKey: OWYLAEYXIQKAOL-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1290 nM (pChEMBL 5.889999866485596)
Descriptors: MW 307.39, ALogP 2.77, HBA 5, HBD 0, PSA 48, QED 0.69
Compound (SMILES): CC[N+](CC)(CC)CCOc1ccc(/C=C/c2ccccc2)cc1
InChIKey: YIMFXBPXUPTIEJ-OUKQBFOZSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 19952.6 nM (pChEMBL 4.699999809265137)
Descriptors: MW 324.49, ALogP 5.11, HBA 1, HBD 0, PSA 9.23, QED 0.46
Compound (SMILES): CCC(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: UPFVFWZGNRKYFG-ZWLNRFIDSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor kappa1 expressed in CHO cells
Measurement: EC50 = 140 nM (pChEMBL 6.849999904632568)
Descriptors: MW 446.5, ALogP 3.39, HBA 8, HBD 0, PSA 109.11, QED 0.51
Compound (SMILES): CC/C(=C(/CC)c1ccc(OCCN(CC)CC)cc1)c1ccc(OCCN(CC)CC)cc1
InChIKey: LDSOWTPRMHWTOP-QVIHXGFCSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 466.71, ALogP 6.86, HBA 4, HBD 0, PSA 24.94, QED 0.25
Compound (SMILES): CNC(=O)Oc1cccc(C(C)N(C)C)c1.Cl
InChIKey: SXVZMCIGRIYWTD-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human serum butyrylcholinesterase activity
Measurement: IC50 = 406 nM (pChEMBL 6.389999866485596)
Descriptors: MW 222.29, ALogP 2.03, HBA 3, HBD 1, PSA 41.57, QED 0.85
Compound (SMILES): N#Cc1cccc(-c2ccc(N(CCN3CC[C@@H](O)C3)C(=O)Nc3ccc(F)c(C(F)(F)F)c3)cc2)c1
InChIKey: HQHBDTOJHLOXRD-HSZRJFAPSA-N
Target: Melanin-concentrating hormone receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99705
Assay: Inhibition constant for human Melanin concentrating hormone receptor 1
Measurement: Ki = 8.9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 512.51, ALogP 5.49, HBA 4, HBD 2, PSA 79.6, QED 0.43
Compound (SMILES): CCN(CC)CCOc1ccc(C(O)(Cc2ccc(Cl)cc2)c2ccc(C)cc2)cc1
InChIKey: SYHDSBBKRLVLFF-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 438.01, ALogP 5.85, HBA 3, HBD 1, PSA 32.7, QED 0.43
Compound (SMILES): CCCCCCCOc1ccccc1NC(=O)OC(C)CN(CC)CC
InChIKey: PYSAVFUPLJMDHW-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 364.53, ALogP 5.31, HBA 4, HBD 1, PSA 50.8, QED 0.48
Compound (SMILES): CN(c1nc2ccccc2s1)C1CCN(CCCCOc2ccccc2)C1
InChIKey: VVPJKZNOOONNDJ-UHFFFAOYSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 1.3 nM (pChEMBL 8.890000343322754)
Descriptors: MW 381.55, ALogP 4.67, HBA 5, HBD 0, PSA 28.6, QED 0.53
Compound (SMILES): CNC(=O)Oc1cccc2c1OCC1CCN(C)C21
InChIKey: UKFCIGJAJAIROZ-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human serum butyrylcholinesterase activity
Measurement: IC50 = 59.4 nM (pChEMBL 7.230000019073486)
Descriptors: MW 262.31, ALogP 1.79, HBA 4, HBD 1, PSA 50.8, QED 0.84
Compound (SMILES): CNC(=O)Oc1cccc2c1CCC1CCN(C)C21
InChIKey: RPFDRSCDZJIZNM-UHFFFAOYSA-N
Target: Cholinesterase (SINGLE PROTEIN), Homo sapiens
UniProt: P06276
Assay: Inhibitory concentration against human serum butyrylcholinesterase activity
Measurement: IC50 = 24.5 nM (pChEMBL 7.610000133514404)
Descriptors: MW 260.34, ALogP 2.34, HBA 3, HBD 1, PSA 41.57, QED 0.84
Compound (SMILES): NS(=O)(=O)c1ccc(CC/N=C(S)/N=C2/C=CC(=C3c4ccc(O)cc4Oc4cc(O)ccc43)C(C(=O)O)=C2)cc1
InChIKey: UPBUSTCZXVGKMP-KYHGBAKBSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 45 nM (pChEMBL 7.349999904632568)
Descriptors: MW 589.65, ALogP 4.2, HBA 7, HBD 5, PSA 171.87, QED 0.13
Compound (SMILES): CCN(C/C=C/c1ccc(C2CCCCC2)c(Cl)c1)C1CCCCC1
InChIKey: MYKJVLTXPNIGOV-MDZDMXLPSA-N
Target: Sigma non-opioid intracellular receptor 1 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99720
Assay: Affinity for sigma receptor type 1 of guinea pig using [3H]ifenprodil or (+)-[3H]pentazocine radioligand
Measurement: Ki = 3 nM (pChEMBL 8.520000457763672)
Descriptors: MW 359.99, ALogP 7.06, HBA 1, HBD 0, PSA 3.24, QED 0.53
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@@H](N)COP(O)(O)=S)n2)cc1.O=C(O)C(F)(F)F
InChIKey: GREOYFYASKLCKA-LMOVPXPDSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Effective concentration against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 690 nM (pChEMBL 6.159999847412109)
Descriptors: MW 411.51, ALogP 4.21, HBA 4, HBD 4, PSA 104.39, QED 0.31
Compound (SMILES): CCCCCCCCc1ccc(-c2c[nH]c([C@H](N)CO)n2)cc1.O=C(O)C(F)(F)F
InChIKey: VQYAXJOIXAPPBA-UNTBIKODSA-N
Target: Sphingosine 1-phosphate receptor 3 (SINGLE PROTEIN), Homo sapiens
UniProt: Q99500
Assay: Effective concentration against sphingosine 1-phosphate receptor 3 determined by a [c-35S]-GTP binding assay
Measurement: EC50 = 2700 nM (pChEMBL 5.570000171661377)
Descriptors: MW 315.46, ALogP 3.97, HBA 3, HBD 3, PSA 74.93, QED 0.58
Compound (SMILES): C=C(C)C(=O)O[C@H]1C[C@@H](C(=O)OC)[C@]2(C)CC[C@H]3C(=O)O[C@H](c4ccoc4)C[C@]3(C)[C@H]2C1=O
InChIKey: ITSKLKVKISMXJX-AZKXBNKQSA-N
Target: Delta-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41143
Assay: Inhibition of [125I]- IOXY binding to human Opioid receptor delta1
Measurement: Ki = 8880 nM (pChEMBL 5.050000190734863)
Descriptors: MW 458.51, ALogP 3.56, HBA 8, HBD 0, PSA 109.11, QED 0.38
Compound (SMILES): COC(=O)[C@@H]1C[C@H](OC(=O)c2cccnc2)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](c3ccoc3)C[C@]21C
InChIKey: VAQGZHWWAOIWTA-ARAVYLIXSA-N
Target: Kappa-type opioid receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P41145
Assay: Stimulation of [35S]GTP-gamma-S, binding to Opioid receptor kappa1 expressed in CHO cells
Measurement: EC50 = 5740 nM (pChEMBL 5.239999771118164)
Descriptors: MW 495.53, ALogP 3.69, HBA 9, HBD 0, PSA 122, QED 0.46
Compound (SMILES): Cn1cccc1C(=O)C(N)c1ccccc1
InChIKey: KKAIAGHGMNUUAL-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 214.27, ALogP 1.91, HBA 3, HBD 1, PSA 48.02, QED 0.79
Compound (SMILES): Cn1cccc1C(O)C(c1ccccc1)N1CCCCC1
InChIKey: DQAVBXMQWRMXOR-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki = 9220 nM (pChEMBL 5.039999961853027)
Descriptors: MW 284.4, ALogP 3.29, HBA 3, HBD 1, PSA 28.4, QED 0.93
Compound (SMILES): CCc1ccc(Sc2ccccc2CNC)c(N)c1
InChIKey: XIVFNOGFYONSDE-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 272.42, ALogP 3.7, HBA 3, HBD 2, PSA 38.05, QED 0.82
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(CSCC(=O)N2CCCCC2)C1
InChIKey: VXDYZTDYUKVXNJ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 4.5 nM (pChEMBL 8.350000381469727)
Descriptors: MW 380.99, ALogP 4.12, HBA 3, HBD 0, PSA 23.55, QED 0.77
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(N)=O)C1
InChIKey: KWTQOCIUBIQPRT-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 5790 nM (pChEMBL 5.239999771118164)
Descriptors: MW 328.86, ALogP 1.61, HBA 3, HBD 1, PSA 69.39, QED 0.83
Compound (SMILES): CCCCCCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: MSQATXNWZSMZKT-ZIADKAODSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 2
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 446.66, ALogP 7.8, HBA 2, HBD 0, PSA 34.14, QED 0.22
Compound (SMILES): COC(=O)CSCC1CNCCC1c1ccc(Cl)cc1
InChIKey: QJCSFENQSHMLKU-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 13 nM (pChEMBL 7.889999866485596)
Descriptors: MW 313.85, ALogP 2.94, HBA 4, HBD 1, PSA 38.33, QED 0.85
Compound (SMILES): NC(=O)CSCC1CNCCC1c1ccc(Cl)cc1
InChIKey: ZAVZXAPSKRLFJQ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 170 nM (pChEMBL 6.769999980926514)
Descriptors: MW 298.84, ALogP 2.25, HBA 3, HBD 2, PSA 55.12, QED 0.88
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccsc1
InChIKey: DQKXGDKZDMLTJK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 345.43, ALogP 4.85, HBA 4, HBD 1, PSA 46.92, QED 0.57
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccccc1N
InChIKey: USOGSVQPPWDNQD-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki = 279 nM (pChEMBL 6.550000190734863)
Descriptors: MW 258.39, ALogP 3.48, HBA 3, HBD 1, PSA 29.26, QED 0.85
Compound (SMILES): C=Cc1ccc(Sc2ccccc2CN(C)C)c(N)c1
InChIKey: ROARIPXQVCVHPS-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki = 962 nM (pChEMBL 6.019999980926514)
Descriptors: MW 284.43, ALogP 4.12, HBA 3, HBD 1, PSA 29.26, QED 0.84
Compound (SMILES): COc1ccc(-c2c(C)n[nH]c2-c2cc(Cl)c(O)cc2O)cc1
InChIKey: NOPCVCOFHGDYAB-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 1700 nM (pChEMBL 5.769999980926514)
Descriptors: MW 330.77, ALogP 4.13, HBA 4, HBD 3, PSA 78.37, QED 0.67
Compound (SMILES): COc1ccc(-c2c(-c3cc(Cl)c(O)cc3O)n[nH]c2C(=O)O)cc1
InChIKey: VIBPEGKTQCWOSK-UHFFFAOYSA-N
Target: ATP-dependent molecular chaperone HSC82 (SINGLE PROTEIN), Saccharomyces cerevisiae S288c
UniProt: P15108
Assay: Inhibitory concentration against ATPase activity of Hsp90 of Saccharomyces cerevisiae was determined by ATPase activity assay
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 360.75, ALogP 3.52, HBA 5, HBD 4, PSA 115.67, QED 0.57
Compound (SMILES): NS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(N/C(S)=N\c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)cc1
InChIKey: XQXLDTMLIZQSJA-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 730.8, ALogP 5.12, HBA 9, HBD 6, PSA 218.46, QED 0.05
Compound (SMILES): NS(=O)(=O)c1nnc(NS(=O)(=O)c2ccc(N/C(S)=N\c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)cc2)s1
InChIKey: BSPIBNAXTIUUSM-UHFFFAOYSA-N
Target: Carbonic anhydrase 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P00918
Assay: Inhibition constant against human (cloned) isozyme (hCA II) by CO2 hydration method
Measurement: Ki = 27 nM (pChEMBL 7.570000171661377)
Descriptors: MW 724.78, ALogP 4.3, HBA 12, HBD 6, PSA 244.24, QED 0.06
Compound (SMILES): Cc1cccc(C(=O)Nc2cc(-c3ccccc3)nn2-c2ccccc2)c1
InChIKey: ZHJHRQRNTYRLFA-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 353.43, ALogP 5.1, HBA 3, HBD 1, PSA 46.92, QED 0.55
Compound (SMILES): COCCNCCOc1ccc(COc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)cc1
InChIKey: MLAYQZHQPOWWIL-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 230 nM (pChEMBL 6.639999866485596)
Descriptors: MW 527.63, ALogP 4.75, HBA 10, HBD 2, PSA 119.14, QED 0.24
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1cnccn1
InChIKey: LWILQFQZBKEWQK-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 400 nM (pChEMBL 6.400000095367432)
Descriptors: MW 341.37, ALogP 3.58, HBA 5, HBD 1, PSA 72.7, QED 0.62
Compound (SMILES): CC1=C(CCCCc2nnnn2CCC#N)C(=O)c2ccccc2C1=O
InChIKey: YPNNFMWQOGXFLX-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human glutathione reductase
Measurement: IC50 = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 349.39, ALogP 2.7, HBA 7, HBD 0, PSA 101.53, QED 0.71
Compound (SMILES): COCC[S+]([O-])CC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: UDEOFPYIOISAAV-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 469 nM (pChEMBL 6.329999923706055)
Descriptors: MW 329.89, ALogP 2.77, HBA 3, HBD 0, PSA 35.53, QED 0.75
Compound (SMILES): CC(=O)OCCSCC1CN(C)CCC1c1ccc(Cl)cc1
InChIKey: NGCOVFQZQYNLNZ-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 57 nM (pChEMBL 7.239999771118164)
Descriptors: MW 341.9, ALogP 3.67, HBA 4, HBD 0, PSA 29.54, QED 0.58
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccc(Cl)cc3)cc12
InChIKey: BPQNNNJTAPOCKJ-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): Oc1ccc(-c2nn3c(C(F)(F)F)cc(C(F)(F)F)nc3c2-c2ccccc2)cc1
InChIKey: WTGPATKANXGRQA-UHFFFAOYSA-N
Target: Estrogen receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: Q92731
Assay: Binding affinity to ERbeta
Measurement: Ki = 122 nM (pChEMBL 6.909999847412109)
Descriptors: MW 423.32, ALogP 5.81, HBA 4, HBD 1, PSA 50.42, QED 0.41
Compound (SMILES): CCCCOC(=O)NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(Cn2ccnc2)cc1
InChIKey: XTEOJPUYZWEXFI-UHFFFAOYSA-N
Target: Type-1 angiotensin II receptor A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P25095
Assay: Displacement of [125]Ang2 from AT1 receptor in rat liver membrane
Measurement: Ki > 10000 nM (pChEMBL 5)
Descriptors: MW 475.64, ALogP 5.07, HBA 7, HBD 1, PSA 90.29, QED 0.41
Compound (SMILES): CN(C)c1ccc2nc3ccc(=[N+](C)C)cc-3sc2c1
InChIKey: RBTBFTRPCNLSDE-UHFFFAOYSA-N
Target: ATP-dependent DNA helicase Q1 (SINGLE PROTEIN), Homo sapiens
UniProt: P46063
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1). (Class of assay: confirmatory) [Related pubchem assays: 594 (Rhodamine region spectral profiling screen), 593 (Fluorescein region spectral profiling screen), 2367 (Probe Development Summary for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1)), 2353 (qHTS Validation Assay for Inhibitors of RecQ-Like Dna Helicase 1 (RECQ1))]
Measurement: Potency = 14125.4 nM (pChEMBL 4.849999904632568)
Descriptors: MW 284.41, ALogP 2.5, HBA 3, HBD 0, PSA 19.14, QED 0.51
Compound (SMILES): Cc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: OPKBQFYRRGHWFI-KOZAUXTDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 349.39, ALogP 0.45, HBA 9, HBD 4, PSA 125.55, QED 0.63
Compound (SMILES): OCc1nc(NC2CCCCC2)c2ncn([C@@H]3O[C@H](O)[C@@H](O)[C@H]3O)c2n1
InChIKey: CUPJMKNEEUGEMN-KOZAUXTDSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 365.39, ALogP -0.37, HBA 10, HBD 5, PSA 145.78, QED 0.49
Compound (SMILES): CC(C)Cc1ccc([C@@H](C)C(=O)NS(C)(=O)=O)cc1
InChIKey: KQDRVXQXKZXMHP-LLVKDONJSA-N
Target: C-X-C chemokine receptor type 2 (SINGLE PROTEIN), Homo sapiens
UniProt: P25025
Assay: Binding affinity to CXCR2
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 283.39, ALogP 2.06, HBA 3, HBD 1, PSA 63.24, QED 0.9
Compound (SMILES): Cc1ccc(-n2cc3c(O)nc4ccccc4c3n2)cc1
InChIKey: XQEYFHATXLFKKX-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 275.31, ALogP 3.59, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): COc1cc(C(=N)NC2CCC(CC3CCC(/N=C(\N)c4ccc(OCc5ccccc5)c(OC)c4)CC3)CC2)ccc1OCc1ccccc1
InChIKey: MZBNAQKRINJZSF-UHFFFAOYSA-N
Target: Trypanothione reductase (SINGLE PROTEIN), Trypanosoma cruzi
UniProt: P28593
Assay: Inhibition of Trypanosoma cruzi recombinant trypanothione reductase by spectrophotometry-based mixed inhibition type assay
Measurement: Ki = 16000 nM (pChEMBL 4.800000190734863)
Descriptors: MW 688.91, ALogP 8.69, HBA 6, HBD 3, PSA 111.18, QED 0.09
Compound (SMILES): N[C@@H](CCC(=O)N[C@@H](CSSC[C@H](NC(=O)CC[C@H](N)C(=O)O)C(=O)NCC(=O)O)C(=O)NCC(=O)O)C(=O)O
InChIKey: YPZRWBKMTBYPTK-BJDJZHNGSA-N
Target: Microtubule-associated protein tau (SINGLE PROTEIN), Homo sapiens
UniProt: P10636
Assay: PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ]
Measurement: Potency = 31622.8 nM (pChEMBL 4.5)
Descriptors: MW 612.64, ALogP -3.88, HBA 12, HBD 10, PSA 317.64, QED 0.04
Compound (SMILES): CN1CCC(c2ccc(Cl)cc2)C(C[S+]([O-])CC(=O)N(C)C)C1
InChIKey: MHTHGYXELORNEW-UHFFFAOYSA-N
Target: Sodium-dependent serotonin transporter (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31652
Assay: Inhibition of high affinity uptake by the serotonin transporter (5-HT) from rat synaptosomal nerve endings by using [3H]5-HT as radioligand
Measurement: Ki = 924 nM (pChEMBL 6.03000020980835)
Descriptors: MW 356.92, ALogP 2.21, HBA 3, HBD 0, PSA 46.61, QED 0.76
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccccc1F
InChIKey: VOSOBDPCWNHRAP-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 357.39, ALogP 4.93, HBA 3, HBD 1, PSA 46.92, QED 0.56
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccc(OC(C)=O)cc1
InChIKey: GSVYNSQUYAMYGY-RQZHXJHFSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 2
Measurement: IC50 = 1100 nM (pChEMBL 5.960000038146973)
Descriptors: MW 448.58, ALogP 6.16, HBA 4, HBD 0, PSA 60.44, QED 0.24
Compound (SMILES): COc1cc([C@@H](O)[C@@H](C)N)c(OC)cc1Br
InChIKey: YLLHAHHNKOUOSR-KBUNVGBDSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells
Measurement: EC50 = 100 nM (pChEMBL 7)
Descriptors: MW 290.16, ALogP 1.85, HBA 4, HBD 2, PSA 64.71, QED 0.89
Compound (SMILES): COc1cc([C@@H](OC)[C@H](C)N)c(OC)cc1Br
InChIKey: JZRYUHHXNUHBTB-MADCSZMMSA-N
Target: 5-hydroxytryptamine receptor 2A (SINGLE PROTEIN), Rattus norvegicus
UniProt: P14842
Assay: Serotonin 5-HT2A receptor-mediated intracellular calcium [Ca2+] mobilization in rat A7r5 cells
Measurement: EC50 = 5040 nM (pChEMBL 5.300000190734863)
Descriptors: MW 304.18, ALogP 2.5, HBA 4, HBD 1, PSA 53.71, QED 0.91
Compound (SMILES): O=C(Nc1ccc(Br)cc1CN1C(=O)c2ccccc2C1=O)c1ccccn1
InChIKey: JGXUCEXYUKMDKB-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Homo sapiens
UniProt: P41594
Assay: Effective concentration against metabotropic glutamate receptor 5 of human transfected into CHO cells
Measurement: EC50 = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 436.26, ALogP 3.89, HBA 4, HBD 1, PSA 79.37, QED 0.63
Compound (SMILES): O=C(Nc1cc(-c2ccccc2)nn1-c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIKey: KFZBTHNKNHZQIS-UHFFFAOYSA-N
Target: Metabotropic glutamate receptor 5 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P31424
Assay: Effective concentration against metabotropic glutamate receptor 5 of rat
Measurement: EC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 407.39, ALogP 5.81, HBA 3, HBD 1, PSA 46.92, QED 0.46
Compound (SMILES): CN1CCN(C(C(=O)c2cccn2C)c2ccccc2)CC1
InChIKey: KCRSMHNGPNCCPX-UHFFFAOYSA-N
Target: Amine oxidase [flavin-containing] B (SINGLE PROTEIN), Homo sapiens
UniProt: P27338
Assay: Inhibitory concentration for human Monoamine oxidase B
Measurement: Ki > 100000 nM (pChEMBL 4)
Descriptors: MW 297.4, ALogP 2.2, HBA 4, HBD 0, PSA 28.48, QED 0.81
Compound (SMILES): CCCCN(CC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O)C(C)=O
InChIKey: JKPCTIHGIAFIKV-KFIZHRIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 2.512 nM (pChEMBL 8.600000381469727)
Descriptors: MW 904.09, ALogP -1.56, HBA 10, HBD 11, PSA 344.21, QED 0.02
Compound (SMILES): CCCC[C@H](NC(C)=O)C(=O)NCC(=O)N(CCCCN)CC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(N)=O
InChIKey: KUNGBRWETVSHKU-KFIZHRIMSA-N
Target: Melanocortin receptor 4 (SINGLE PROTEIN), Homo sapiens
UniProt: P32245
Assay: Effective concentration against human melanocortin receptor-4 expressed in 293 HEK cells
Measurement: EC50 = 19.95 nM (pChEMBL 7.699999809265137)
Descriptors: MW 862.05, ALogP -0.87, HBA 10, HBD 10, PSA 305.83, QED 0.04
Compound (SMILES): O[C@H]1[C@@H](O)CN[C@@H]1CN[C@H](c1ccccc1)[C@@H](O)c1ccccc1
InChIKey: MAKKYIXPCPJUFC-MTHXSQLBSA-N
Target: Endoplasmic reticulum mannosyl-oligosaccharide 1,2-alpha-mannosidase (SINGLE PROTEIN), Homo sapiens
UniProt: Q9UKM7
Assay: Inhibition of human ER alpha mannosidase 1
Measurement: Ki = 790 nM (pChEMBL 6.099999904632568)
Descriptors: MW 328.41, ALogP 0.74, HBA 5, HBD 5, PSA 84.75, QED 0.54
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(S)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIKey: WLMUGDGQTTUWEC-FJYGSUJZSA-N
Target: Cholecystokinin receptor type A (SINGLE PROTEIN), Homo sapiens
UniProt: P32238
Assay: Inhibition of CCK-induced inositol phosphate in Cos-7 cells expressing mutant CCK1R (I329A)
Measurement: IC50 = 128.8 nM (pChEMBL 6.889999866485596)
Descriptors: MW 577.75, ALogP 4.2, HBA 6, HBD 4, PSA 106.77, QED 0.32
Compound (SMILES): CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(c3cccc4ccccc34)C(=O)C[C@@H]12
InChIKey: ZILYTDLSNXITMI-XQFUHLNNSA-N
Target: Gastrin/cholecystokinin type B receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P30553
Assay: Inhibition of [3H]pCCK-8 specific binding cholecystokinin type B receptor in rat cerebral cortex membranes
Measurement: IC50 > 10000 nM (pChEMBL 5)
Descriptors: MW 595.7, ALogP 5.26, HBA 5, HBD 3, PSA 123.84, QED 0.28
Compound (SMILES): Oc1nc2ccccc2c2nn(-c3ccccc3Cl)cc12
InChIKey: SOCZDGNLSOOGLD-UHFFFAOYSA-N
Target: Adenosine receptor A2a (SINGLE PROTEIN), Homo sapiens
UniProt: P29274
Assay: Inhibition of [3H]ZM-241385 binding to human adenosine A2a receptor expressed in CHO cells; (n=3 - 6)
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 295.73, ALogP 3.93, HBA 4, HBD 1, PSA 50.94, QED 0.58
Compound (SMILES): CN1CCN(CCCOc2ccccc2Nc2nc(C#N)nc3c2ncn3C2CCCC2)CC1
InChIKey: VWGLHPDSAYQVRM-UHFFFAOYSA-N
Target: Procathepsin L (SINGLE PROTEIN), Homo sapiens
UniProt: P07711
Assay: Inhibitory concentration against recombinant human cathepsin L by using Z-Phe-Arg-AMC as synthetic substrate
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 460.59, ALogP 3.57, HBA 9, HBD 1, PSA 95.13, QED 0.51
Compound (SMILES): O=C(O)[C@H](Cc1ccccc1)Oc1ccc(-c2ccc(-c3c(Cc4ccccc4)oc4ccccc34)cc2)cc1
InChIKey: CBAKPPAEHFOGJA-UMSFTDKQSA-N
Target: Tyrosine-protein phosphatase non-receptor type 7 (SINGLE PROTEIN), Homo sapiens
UniProt: P35236
Assay: Inhibition of HEPTP (unknown origin)
Measurement: IC50 = 7100 nM (pChEMBL 5.150000095367432)
Descriptors: MW 524.62, ALogP 8.43, HBA 3, HBD 1, PSA 59.67, QED 0.21
Compound (SMILES): CC1=C(CCCCC(=O)NCCC#N)C(=O)c2ccccc2C1=O
InChIKey: TUTOGQXXTPQLAF-UHFFFAOYSA-N
Target: Glutathione reductase, mitochondrial (SINGLE PROTEIN), Homo sapiens
UniProt: P00390
Assay: Inhibitory concentration against human glutathione reductase
Measurement: IC50 = 22700 nM (pChEMBL 4.639999866485596)
Descriptors: MW 324.38, ALogP 2.97, HBA 4, HBD 1, PSA 87.03, QED 0.78
Compound (SMILES): C=C1C(=O)O[C@@H]2/C=C(/CO)C3=CC(=O)[C@@](C)(C[C@@H](OC(=O)/C(C)=C/C)[C@@H]12)O3
InChIKey: BMVJFNLJSZHNNS-BVPXTQGSSA-N
Target: Transcriptional activator Myb (SINGLE PROTEIN), Gallus gallus
UniProt: P01103
Assay: Inhibition of c-Myb-induced mim-1 gene expression in doxycyclin-treated chicken HD11 cells after 24 hrs by GFP assay
Measurement: IC50 = 2390 nM (pChEMBL 5.619999885559082)
Descriptors: MW 374.39, ALogP 1.53, HBA 7, HBD 1, PSA 99.13, QED 0.59
Compound (SMILES): O=C(NC1c2ccccc2C[C@H]1O)[C@H](O)C[C@@H](O)[C@@H](Oc1ccccc1)C(=O)NC1c2ccccc2C[C@@H]1O
InChIKey: FKMNQBOIFQLSQU-ZJNYEDAQSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibition constant for human immunodeficiency virus type 1 protease
Measurement: Ki = 1.4 nM (pChEMBL 8.850000381469727)
Descriptors: MW 532.59, ALogP 1.09, HBA 7, HBD 6, PSA 148.35, QED 0.24
Compound (SMILES): CCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: NNRYGGFTEVJTIV-VHXPQNKSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 2
Measurement: IC50 = 2800 nM (pChEMBL 5.550000190734863)
Descriptors: MW 376.52, ALogP 5.85, HBA 2, HBD 0, PSA 34.14, QED 0.51
Compound (SMILES): CCCC/C(=C(\c1ccccc1)c1ccc(S(C)(=O)=O)cc1)c1ccccc1
InChIKey: STGWPHUHCYHBDP-IZHYLOQSSA-N
Target: Prostaglandin G/H synthase 2 (SINGLE PROTEIN), Ovis aries
UniProt: P79208
Assay: In vitro inhibition of ovine prostaglandin G/H synthase 2
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 390.55, ALogP 6.24, HBA 2, HBD 0, PSA 34.14, QED 0.45
Compound (SMILES): CN(C)Cc1ccccc1Sc1ccc(CCO)cc1N
InChIKey: OFFZXSBVSKRSFL-UHFFFAOYSA-N
Target: Sodium-dependent dopamine transporter (SINGLE PROTEIN), Homo sapiens
UniProt: Q01959
Assay: In vitro inhibition of [3H]WIN-35428 binding to human dopamine transporter expressed in canine kidney cells
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 302.44, ALogP 3.02, HBA 4, HBD 2, PSA 49.49, QED 0.81