lovingscience/chembl-v37-raw-activities huggingface dataset:
Compound (SMILES): C[C@H]1C2Cc3ccc(C(=O)Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
InChIKey: OVRRAJPGDYSIJW-DQNHKJGCSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membranes
Measurement: Ki = 740 nM (pChEMBL 6.130000114440918)
Descriptors: MW 374.53, ALogP 4.87, HBA 2, HBD 1, PSA 32.34, QED 0.83
Compound (SMILES): Nc1ccc2c3c1O[C@H]1C(=O)CC[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
InChIKey: GSRVQMUJFNWZGO-XFWGSAIBSA-N
Target: Mu-type opioid receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P97266
Assay: Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as radioligand
Measurement: Ki = 5.6 nM (pChEMBL 8.25)
Descriptors: MW 340.42, ALogP 1.4, HBA 5, HBD 2, PSA 75.79, QED 0.8
Compound (SMILES): CNCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(=O)N[C@@H](Cc2c[nH]cn2)C(=O)N2CCC[C@H]2C(=O)N[C@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](Cc2ccc(O)cc2)NC1=O
InChIKey: HIGZTGXMLLVBGQ-IQSCWYJSSA-N
Target: Type-2 angiotensin II receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P50052
Assay: In vitro binding affinity at angiotensin II (type 2) receptor in rabbit uterus.
Measurement: IC50 = 86 nM (pChEMBL 7.070000171661377)
Descriptors: MW 1015.14
Compound (SMILES): O=c1[nH]c2ccccc2c(=O)n1CCN1CCC(Cc2c[nH]c3ccc(F)cc23)CC1
InChIKey: OIYZVNIQJKHCEA-UHFFFAOYSA-N
Target: D(2) dopamine receptor (SINGLE PROTEIN), Mus musculus
UniProt: P61168
Assay: Tested for its binding affinity against Dopamine receptor D2; showed no appreciable affinity at concentration specified
Measurement: IC50 > 100 nM (pChEMBL 7)
Descriptors: MW 420.49, ALogP 3.26, HBA 4, HBD 2, PSA 73.89, QED 0.52
Compound (SMILES): CCN(CC)CCCCC(C)Nc1c2ccccc2nc2ccccc12
InChIKey: VDUMGUQXXZRYIF-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 6000 nM (pChEMBL 5.21999979019165)
Descriptors: MW 349.52, ALogP 5.7, HBA 3, HBD 1, PSA 28.16, QED 0.4
Compound (SMILES): COc1ccc([C@H]2O[C@@H](c3ccc(OC)c(OC)c3)[C@H](C)[C@@H]2C)cc1OC
InChIKey: JLJAVUZBHSLLJL-DQEHQXCCSA-N
Target: Platelet-activating factor receptor (SINGLE PROTEIN), Cavia porcellus
UniProt: P21556
Assay: Inhibition of PAF receptor binding to rabbit platelet plasma membranes
Measurement: IC50 = 4500 nM (pChEMBL 5.349999904632568)
Descriptors: MW 372.46, ALogP 4.81, HBA 5, HBD 0, PSA 46.15, QED 0.73
Compound (SMILES): NCCc1ccc(O)c(O)c1-c1ccc(O)cc1
InChIKey: AHHHSPLFRASFOU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 1650 nM (pChEMBL 5.78000020980835)
Descriptors: MW 245.28, ALogP 1.97, HBA 4, HBD 4, PSA 86.71, QED 0.62
Compound (SMILES): O=C(O)C(=O)[C@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: PZNZBFBEAZCEQK-OAQYLSRUSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 9 nM (pChEMBL 8.050000190734863)
Descriptors: MW 437.47, ALogP 3.25, HBA 5, HBD 1, PSA 100.98, QED 0.59
Compound (SMILES): FC(F)(F)c1cc(CC[C@@H]2OCCN[C@@H]2c2ccccc2)cc(C(F)(F)F)c1
InChIKey: SRIOHIXTSHGWLJ-ZWKOTPCHSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 by the displacement of [125I]- Substance P in CHO Cells
Measurement: IC50 = 1530 nM (pChEMBL 5.820000171661377)
Descriptors: MW 403.37, ALogP 5.39, HBA 2, HBD 1, PSA 21.26, QED 0.69
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(N)c1
InChIKey: MTDMSLZNTQIYMA-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 486.7, ALogP 4.06, HBA 4, HBD 3, PSA 104.53, QED 0.37
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(C)c1
InChIKey: TUAFZSSIIGCNLJ-UIOOFZCWSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 454 nM (pChEMBL 6.340000152587891)
Descriptors: MW 485.71, ALogP 4.78, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CCCn1c(=O)c2nc(C3CCC(C(=O)OC)CC3)[nH]c2n(CCC)c1=O
InChIKey: LAFMOKJVWGFQPE-UHFFFAOYSA-N
Target: Adenosine receptor A1 (SINGLE PROTEIN), Homo sapiens
UniProt: P30542
Assay: Antagonist activity against adenosine A1 receptor in human platelets
Measurement: Ki = 130 nM (pChEMBL 6.889999866485596)
Descriptors: MW 376.46, ALogP 2.15, HBA 7, HBD 1, PSA 98.98, QED 0.78
Compound (SMILES): Cc1cc(C)cc(COC[C@H](C(c2ccccc2)c2ccccc2)N(C)C)c1
InChIKey: KYAGVGRXHALGSE-RUZDIDTESA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 5.5 nM (pChEMBL 8.260000228881836)
Descriptors: MW 373.54, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): CCCN(CCC)CCc1ccc(O)c(O)c1-c1ccccc1
InChIKey: HDPTVXIDWCYRQU-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 1940 nM (pChEMBL 5.710000038146973)
Descriptors: MW 313.44, ALogP 4.43, HBA 3, HBD 2, PSA 43.7, QED 0.71
Compound (SMILES): CCN(CC)CCCC(C)Nc1c2ccccc2nc2ccccc12
InChIKey: QRPXUGKLXFUGCX-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 220 nM (pChEMBL 6.659999847412109)
Descriptors: MW 335.5, ALogP 5.31, HBA 3, HBD 1, PSA 28.16, QED 0.57
Compound (SMILES): CCN(CC)CCCC(C)(C)Nc1c2ccccc2nc2ccccc12
InChIKey: BOCFDAMHXDZVQY-UHFFFAOYSA-N
Target: Voltage-dependent calcium channel subunit alpha-2/delta-1 (SINGLE PROTEIN), Homo sapiens
UniProt: P54289
Assay: Binding affinity towards alpha2-delta subunit of a voltage gated calcium channel using [3H]gabapentin in human brain membrane (A710 membrane)
Measurement: IC50 = 270 nM (pChEMBL 6.570000171661377)
Descriptors: MW 349.52, ALogP 5.7, HBA 3, HBD 1, PSA 28.16, QED 0.53
Compound (SMILES): CCCCCN(CCCCC)C(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccc(OP(=O)(O)O)cc1)NC(C)=O
InChIKey: LMADZBIAOYLZDD-GOTSBHOMSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 446.7 nM (pChEMBL 6.349999904632568)
Descriptors: MW 571.61, ALogP 2.76, HBA 6, HBD 5, PSA 182.57, QED 0.12
Compound (SMILES): Oc1cc2c(c(-c3ccccc3)c1O)CCNCC2
InChIKey: XDPVSUUYFHXECY-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki = 1790 nM (pChEMBL 5.75)
Descriptors: MW 255.32, ALogP 2.45, HBA 3, HBD 3, PSA 52.49, QED 0.69
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc(O)nc1
InChIKey: RROGIBUBPIHVIJ-KBPBESRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 83 nM (pChEMBL 7.079999923706055)
Descriptors: MW 388.45, ALogP 0.03, HBA 6, HBD 5, PSA 134.41, QED 0.41
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)CCc1ccccc1
InChIKey: SUNISUUNPMHWHY-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 3498 nM (pChEMBL 5.460000038146973)
Descriptors: MW 399.52, ALogP 1.25, HBA 4, HBD 4, PSA 101.29, QED 0.45
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)COc1ccccc1
InChIKey: XMQKQZXFPKYGLL-IRXDYDNUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 598 nM (pChEMBL 6.21999979019165)
Descriptors: MW 401.49, ALogP 0.69, HBA 5, HBD 4, PSA 110.52, QED 0.44
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc(-c2ccccc2)cc1
InChIKey: ZBXHSBNGFNIURJ-VXKWHMMOSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 425 nM (pChEMBL 6.369999885559082)
Descriptors: MW 447.56, ALogP 2.59, HBA 4, HBD 4, PSA 101.29, QED 0.38
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1
InChIKey: GSQOBTOAOGXIFL-LFIBNONCSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 322.36, ALogP 2.75, HBA 4, HBD 3, PSA 93.35, QED 0.33
Compound (SMILES): CC(=O)N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)N[C@@H](CCC(=O)O)C(N)=O
InChIKey: OEHQWQRKDKDFPD-STQMWFEESA-N
Target: Tyrosine-protein kinase Lck (SINGLE PROTEIN), Homo sapiens
UniProt: P06239
Assay: Binding affinity against p56 Lck tyrosine kinase SH2 domain was measured using glutathione S-transferase (GST) fusion protein
Measurement: Kd = 27000 nM (pChEMBL 4.570000171661377)
Descriptors: MW 431.34, ALogP -0.96, HBA 6, HBD 6, PSA 205.35, QED 0.24
Compound (SMILES): Cc1cc(C)cc(COC[C@@H](C(c2ccccc2)c2ccccc2)N(C)C)c1
InChIKey: KYAGVGRXHALGSE-VWLOTQADSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 14 nM (pChEMBL 7.849999904632568)
Descriptors: MW 373.54, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): Cc1cc(C)cc(COCC(C(c2ccccc2)c2ccccc2)N(C)C)c1
InChIKey: KYAGVGRXHALGSE-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 4.4 nM (pChEMBL 8.359999656677246)
Descriptors: MW 373.54, ALogP 5.58, HBA 2, HBD 0, PSA 12.47, QED 0.51
Compound (SMILES): Cc1cc(C)cc(COCC(NCc2ccccc2)C(c2ccccc2)c2ccccc2)c1
InChIKey: JJKIBFLSCJUQHC-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 82 nM (pChEMBL 7.090000152587891)
Descriptors: MW 435.61, ALogP 6.81, HBA 2, HBD 1, PSA 21.26, QED 0.3
Compound (SMILES): CCCCN1C(=O)N(Cc2cccc(C(=O)Nc3ncc[nH]3)c2)[C@H](Cc2ccccc2)[C@H](O)[C@@H](O)[C@H]1Cc1ccccc1
InChIKey: DNHYOPVNRBAZMG-VKONIRKNSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Binding affinity to inhibit the purified wild-type HIV-1 Protease
Measurement: Ki = 0.025 nM (pChEMBL 10.600000381469727)
Descriptors: MW 581.72, ALogP 4.64, HBA 5, HBD 4, PSA 121.79, QED 0.21
Compound (SMILES): CC(C)c1nc(CN(C)C(=O)N[C@H](C(=O)N[C@@H](Cc2ccccc2)C[C@H](O)[C@H](Cc2ccccc2)NC(=O)OCc2cncs2)C(C)C)cs1
InChIKey: NCDNCNXCDXHOMX-XGKFQTDJSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Dissociation constant obtained by inhibition of mutant HIV-protease (A-44)
Measurement: Ki = 60 nM (pChEMBL 7.21999979019165)
Descriptors: MW 720.96, ALogP 5.91, HBA 9, HBD 4, PSA 145.78, QED 0.11
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc2c(c1)OCO2
InChIKey: XRNOJVRNMAQMIM-GJZGRUSLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 215 nM (pChEMBL 6.670000076293945)
Descriptors: MW 415.47, ALogP 0.66, HBA 6, HBD 4, PSA 119.75, QED 0.47
Compound (SMILES): COCCOc1ccc(Cc2cnc(N)nc2N)cc1OC
InChIKey: QZGTXNUNYCKMJC-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 16.98 nM (pChEMBL 7.769999980926514)
Descriptors: MW 304.35, ALogP 1.27, HBA 7, HBD 2, PSA 105.51, QED 0.74
Compound (SMILES): COc1cc(Cc2cnc(N)nc2N)ccc1O
InChIKey: RMLFIHMTVRNTMS-UHFFFAOYSA-N
Target: Dihydrofolate reductase (SINGLE PROTEIN), Salmonella enterica subsp. enterica serovar Typhi
UniProt: Q8Z9J9
Assay: Inhibitory activity against Escherichia coli dihydrofolate reductase
Measurement: Ki = 28.84 nM (pChEMBL 7.539999961853027)
Descriptors: MW 246.27, ALogP 0.95, HBA 6, HBD 3, PSA 107.28, QED 0.74
Compound (SMILES): Oc1ccc(-c2ccc3cc(O)ccc3n2)cc1
InChIKey: SEKOFPJLRLFURL-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 310 nM (pChEMBL 6.510000228881836)
Descriptors: MW 237.26, ALogP 3.31, HBA 3, HBD 2, PSA 53.35, QED 0.68
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)N1c2ccc(O)cc2CCC1c1ccc(O)cc1
InChIKey: KUBYSGIGKNDGJE-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 88 nM (pChEMBL 7.059999942779541)
Descriptors: MW 472.59, ALogP 5.3, HBA 5, HBD 2, PSA 73.24, QED 0.51
Compound (SMILES): CCCCN(C)C(=O)[C@@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1ccccc1
InChIKey: KSQVWJZRTGUBBM-LOSJGSFVSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 1000 nM (pChEMBL 6)
Descriptors: MW 471.69, ALogP 4.47, HBA 3, HBD 2, PSA 78.51, QED 0.45
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC(c4cc5c(F)cccc5s4)CC3)cccc2[nH]1
InChIKey: BQKJZLWSHJKTJH-SFHVURJKSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 14.15 nM (pChEMBL 7.849999904632568)
Descriptors: MW 438.57, ALogP 5.45, HBA 4, HBD 2, PSA 48.49, QED 0.42
Compound (SMILES): Oc1ccc(-c2c(O)c(O)cc3c2CCNCC3)cc1
InChIKey: MKXCPBWJFXOHMC-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Displacement of [3H]fenoldopam from Dopamine receptor D1 of rat striatum membranes
Measurement: Ki > 3000 nM (pChEMBL 5.5229997634887695)
Descriptors: MW 271.32, ALogP 2.16, HBA 4, HBD 4, PSA 72.72, QED 0.6
Compound (SMILES): Cc1cc(C)c2cc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)CC3)sc2c1
InChIKey: UPZUAHAQWUZFHX-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 27.83 nM (pChEMBL 7.550000190734863)
Descriptors: MW 448.63, ALogP 5.93, HBA 4, HBD 2, PSA 48.49, QED 0.38
Compound (SMILES): Cc1ccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]c(C)cc45)CC3)sc2c1
InChIKey: IFOQZVZSPDUWKF-NRFANRHFSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 22.6 nM (pChEMBL 7.650000095367432)
Descriptors: MW 434.61, ALogP 5.62, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): Cc1cc2c(OC[C@@H](O)CN3CCC(c4cc5c(C)cccc5s4)CC3)cccc2[nH]1
InChIKey: DLNKVXSFIONPEX-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 10.4 nM (pChEMBL 7.980000019073486)
Descriptors: MW 434.61, ALogP 5.62, HBA 4, HBD 2, PSA 48.49, QED 0.41
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)Nc1ccccc1
InChIKey: HKHOVJYOELRGMV-XYOKQWHBSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 700 nM (pChEMBL 6.159999847412109)
Descriptors: MW 280.28, ALogP 2.64, HBA 4, HBD 3, PSA 93.35, QED 0.46
Compound (SMILES): Oc1cc2c(cc1O)CCNCC2
InChIKey: LPJMTSQTVDKBCO-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Compound was tested for binding affinity against dDopamine receptor D1 using [3H]fenoldopam as a radioligand
Measurement: Ki = 970 nM (pChEMBL 6.010000228881836)
Descriptors: MW 179.22, ALogP 0.79, HBA 3, HBD 3, PSA 52.49, QED 0.52
Compound (SMILES): Cc1ccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc2c1
InChIKey: IKEGNVUTXPMWNG-FQEVSTJZSA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 12.66 nM (pChEMBL 7.900000095367432)
Descriptors: MW 420.58, ALogP 5.31, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)c1ccc(-n2cccc2)nc1
InChIKey: RJZXHPMTMXLYGU-ROUUACIJSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 250 nM (pChEMBL 6.599999904632568)
Descriptors: MW 437.53, ALogP 1.11, HBA 6, HBD 4, PSA 119.11, QED 0.38
Compound (SMILES): NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)Nc1ccccc1
InChIKey: ALZQLPXUMAEFBO-HOTGVXAUSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 40 nM (pChEMBL 7.400000095367432)
Descriptors: MW 386.48, ALogP 1.32, HBA 4, HBD 5, PSA 113.32, QED 0.44
Compound (SMILES): COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CS)NC(=O)C(F)(F)F
InChIKey: MAYCNKJOJLHPKK-QWRGUYRKSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 63 nM (pChEMBL 7.199999809265137)
Descriptors: MW 378.37, ALogP 0.86, HBA 5, HBD 3, PSA 84.5, QED 0.49
Compound (SMILES): O=C(c1ccc(OCCN2CCCCC2)cc1)N1c2ccc(O)cc2CCC1c1ccccc1
InChIKey: DMRMYRIKDDOVCY-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 29 nM (pChEMBL 7.539999961853027)
Descriptors: MW 456.59, ALogP 5.59, HBA 4, HBD 1, PSA 53.01, QED 0.53
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccccc1Cl
InChIKey: JVRJGQNWQLITMA-YRNVUSSQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 1540 nM (pChEMBL 5.809999942779541)
Descriptors: MW 299.71, ALogP 3.54, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: KDSGHZCSVQFYSO-YUUYRIBKSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 36 nM (pChEMBL 7.440000057220459)
Descriptors: MW 835, ALogP 6.29, HBA 8, HBD 4, PSA 179.05, QED 0.2
Compound (SMILES): CC(C)C(NC(=O)c1ccc(S(=O)(=O)NC(=O)Cc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc1)C(=O)N1[C@@H](C(=O)NC(C(=O)C(F)(F)F)C(C)C)C[C@H]2CCCC[C@H]21
InChIKey: SCJZIRCKIYZBPW-KDTHFSRRSA-N
Target: Neutrophil elastase (SINGLE PROTEIN), Homo sapiens
UniProt: P08246
Assay: Inhibitory concentration against Human Leukocyte Elastase from human sputum
Measurement: IC50 = 38 nM (pChEMBL 7.420000076293945)
Descriptors: MW 849.03, ALogP 6.22, HBA 8, HBD 4, PSA 179.05, QED 0.19
Compound (SMILES): Cc1cc(C)cc(COCC(NCC2CC2)C(c2ccccc2)c2ccccc2)c1
InChIKey: ACHPJPBOPKYSRD-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 93 nM (pChEMBL 7.03000020980835)
Descriptors: MW 399.58, ALogP 6.02, HBA 2, HBD 1, PSA 21.26, QED 0.45
Compound (SMILES): CC(CN1CCN(c2cc(Cl)ccc2Cl)CC1)N1C(=O)CC2(CCCC2)CC1=O
InChIKey: RPADCEVSPXUEKK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 151.36 nM (pChEMBL 6.820000171661377)
Descriptors: MW 438.4, ALogP 4.21, HBA 4, HBD 0, PSA 43.86, QED 0.66
Compound (SMILES): CCCCN(C)C(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(F)cc(F)c1
InChIKey: ACQFJOUAOBBERM-VXKWHMMOSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production; Inactive
Measurement: IC50 > 2500 nM (pChEMBL 5.6020002365112305)
Descriptors: MW 482.62, ALogP 2.91, HBA 4, HBD 3, PSA 104.53, QED 0.33
Compound (SMILES): NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CC(=O)O)NC(=O)c1ccc2[nH]nnc2c1
InChIKey: AGYZNRHTXLCKTA-GJZGRUSLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 453 nM (pChEMBL 6.340000152587891)
Descriptors: MW 425.41, ALogP -0.86, HBA 7, HBD 5, PSA 193.05, QED 0.29
Compound (SMILES): NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CS)NC(=O)c1cn[nH]c1
InChIKey: LNAFKWVAFRZAIO-RYUDHWBXSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 26 nM (pChEMBL 7.579999923706055)
Descriptors: MW 362.42, ALogP -0.95, HBA 6, HBD 5, PSA 142.86, QED 0.38
Compound (SMILES): NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@H](CS)NC(=O)c1ccc2[nH]nnc2c1
InChIKey: LDNXMPSGDXDZPD-GJZGRUSLSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 12 nM (pChEMBL 7.920000076293945)
Descriptors: MW 413.46, ALogP -0.41, HBA 7, HBD 5, PSA 155.75, QED 0.32
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2c2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: DYVRNYHOABJFGS-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 2.5 nM (pChEMBL 8.600000381469727)
Descriptors: MW 444.58, ALogP 5.79, HBA 5, HBD 2, PSA 56.17, QED 0.5
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2c2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: OWIQDPLCVNXIEI-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 0.9 nM (pChEMBL 9.050000190734863)
Descriptors: MW 430.55, ALogP 5.4, HBA 5, HBD 2, PSA 56.17, QED 0.55
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2Cc2ccc(OCCN3CCCC3)cc2)cc1
InChIKey: GDUBWKFFFZPKRD-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 1.1 nM (pChEMBL 8.960000038146973)
Descriptors: MW 444.58, ALogP 5.27, HBA 5, HBD 2, PSA 56.17, QED 0.52
Compound (SMILES): Cc1c(C2CCN(C[C@H](O)COc3cccc4[nH]ccc34)CC2)sc2ccccc12
InChIKey: PNPVRCVLTPANGP-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 6.28 nM (pChEMBL 8.199999809265137)
Descriptors: MW 420.58, ALogP 5.31, HBA 4, HBD 2, PSA 48.49, QED 0.44
Compound (SMILES): Oc1ccc2cc(C3CCN(C[C@H](O)COc4cccc5[nH]ccc45)CC3)sc2c1
InChIKey: JKMUIVHVOCDFFS-IBGZPJMESA-N
Target: 5-hydroxytryptamine receptor 1A (SINGLE PROTEIN), Homo sapiens
UniProt: P08908
Assay: Binding affinity was determined towards 5-hydroxytryptamine 1A receptor using [3H]8-OH-DPAT as radioligand
Measurement: Ki = 3.09 nM (pChEMBL 8.510000228881836)
Descriptors: MW 422.55, ALogP 4.71, HBA 5, HBD 3, PSA 68.72, QED 0.42
Compound (SMILES): Cc1cc(C)c(C(=O)/C(C#N)=C/c2ccc(O)c(O)c2)c(C)c1
InChIKey: CVJUVNFCJFFASS-OVCLIPMQSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibitory activity against epidermal growth factor receptor (EGFR)
Measurement: IC50 = 19054.61 nM (pChEMBL 4.71999979019165)
Descriptors: MW 307.35, ALogP 3.81, HBA 4, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1cccs1
InChIKey: CPXCUSISXFTYFB-UXBLZVDNSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 3100 nM (pChEMBL 5.510000228881836)
Descriptors: MW 271.3, ALogP 2.95, HBA 5, HBD 2, PSA 81.32, QED 0.39
Compound (SMILES): Cc1cc(C)cc(COCC(NC(C)C)C(c2ccccc2)c2ccccc2)c1
InChIKey: GNUKWKXSQWUHHO-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 55 nM (pChEMBL 7.260000228881836)
Descriptors: MW 387.57, ALogP 6.02, HBA 2, HBD 1, PSA 21.26, QED 0.48
Compound (SMILES): COc1cc2c(cc1O)CCN(C)[C@H]1CCc3ccccc3[C@@H]21
InChIKey: PFFDGIPVWUVXJJ-PXNSSMCTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 24397 nM (pChEMBL 4.610000133514404)
Descriptors: MW 309.41, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): CC(C)(N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIKey: NEHWBYHLYZGBNO-BVEPWEIPSA-N
Target: Thyroid hormone receptor beta (SINGLE PROTEIN), Homo sapiens
UniProt: P10828
Assay: PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 
Measurement: Potency = 70.8 nM (pChEMBL 7.150000095367432)
Descriptors: MW 711.87, ALogP 0.88, HBA 8, HBD 8, PSA 240.21, QED 0.06
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]2c3ccccc3CC[C@H]21
InChIKey: DMJWENQHWZZWDF-MJGOQNOKSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to displace [3H]-SCH- 23390 against Dopamine receptor D1
Measurement: Ki = 513 nM (pChEMBL 6.289999961853027)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccccn1
InChIKey: CRZRMVSMWOPQQN-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 3800 nM (pChEMBL 5.420000076293945)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cccc(F)c1
InChIKey: GBIIFFGTDHZPKQ-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 20 nM (pChEMBL 7.699999809265137)
Descriptors: MW 489.68, ALogP 4.61, HBA 3, HBD 2, PSA 78.51, QED 0.42
Compound (SMILES): CNCC(O)COc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OC
InChIKey: WBXRECNDPTXGIZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 406.85, ALogP 3.13, HBA 7, HBD 3, PSA 88.53, QED 0.53
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN
InChIKey: AYMHYBUGFXYGNZ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 6 nM (pChEMBL 8.220000267028809)
Descriptors: MW 392.82, ALogP 2.87, HBA 7, HBD 3, PSA 102.52, QED 0.57
Compound (SMILES): O=C(Nc1ncc[nH]1)c1cccc(CN2C(=O)N(Cc3cccc(C(=O)Nc4ncc[nH]4)c3)[C@H](Cc3ccccc3)[C@H](O)[C@@H](O)[C@H]2Cc2ccccc2)c1
InChIKey: XFNBBSJRWLSLFP-NWJWHWDBSA-N
Target: Human immunodeficiency virus type 1 protease (SINGLE PROTEIN), Human immunodeficiency virus 1
UniProt: Q72874
Assay: Inhibitory activity against HIV-1 protease
Measurement: Ki = 0.014 nM (pChEMBL 10.850000381469727)
Descriptors: MW 724.82, ALogP 5.02, HBA 7, HBD 6, PSA 179.57, QED 0.1
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN1CCCCC1
InChIKey: QXZNYTGAAOAYAM-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 98 nM (pChEMBL 7.010000228881836)
Descriptors: MW 430.91, ALogP 5.04, HBA 6, HBD 1, PSA 59.51, QED 0.57
Compound (SMILES): NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](CS)NC(=O)c1ccc2[nH]nnc2c1
InChIKey: LFUPNENXYUZZTP-KBPBESRZSA-N
Target: Interstitial collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P03956
Assay: Inhibitory activity against human fibroblast collagenase (MMP-1)
Measurement: IC50 = 34 nM (pChEMBL 7.46999979019165)
Descriptors: MW 418.5, ALogP 0.26, HBA 7, HBD 5, PSA 142.86, QED 0.33
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-WSZWBAFRSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity to m-AcChR subtype M1 of rat cerebral cortex
Measurement: Ki = 1600 nM (pChEMBL 5.800000190734863)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): Oc1ccc(C2CCc3cc(O)ccc3N2Cc2ccc(OCCN3CCCCC3)cc2)cc1
InChIKey: IQBSKHUUKFFBOG-UHFFFAOYSA-N
Target: Estrogen receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P03372
Assay: Binding affinity for estrogen receptor alpha
Measurement: Ki = 0.6 nM (pChEMBL 9.220000267028809)
Descriptors: MW 458.6, ALogP 5.66, HBA 5, HBD 2, PSA 56.17, QED 0.48
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN(C)C
InChIKey: BQTOLZHBHCEHJX-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 49 nM (pChEMBL 7.309999942779541)
Descriptors: MW 404.87, ALogP 4.51, HBA 6, HBD 1, PSA 59.51, QED 0.56
Compound (SMILES): CC(C)Oc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: WOTQTCOGYGHNIU-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 2.818 nM (pChEMBL 8.550000190734863)
Descriptors: MW 413.56, ALogP 3.31, HBA 5, HBD 0, PSA 53.09, QED 0.67
Compound (SMILES): O=C(Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1)OCc1ccccc1
InChIKey: IKSAVMPIZWWMKE-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 800 nM (pChEMBL 6.099999904632568)
Descriptors: MW 481.53, ALogP 3.06, HBA 6, HBD 3, PSA 125.04, QED 0.37
Compound (SMILES): CCOC(=O)c1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: SXINCFMIBHSDBJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 28.99 nM (pChEMBL 7.539999961853027)
Descriptors: MW 427.55, ALogP 2.69, HBA 6, HBD 0, PSA 70.16, QED 0.51
Compound (SMILES): N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc([N+](=O)[O-])cc1
InChIKey: WSDDCSPJUMHQSE-KPKJPENVSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of polyGAT phosphorylation
Measurement: IC50 = 2300 nM (pChEMBL 5.639999866485596)
Descriptors: MW 310.27, ALogP 2.8, HBA 6, HBD 2, PSA 124.46, QED 0.22
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc(NC(=O)[C@H](C)NC(=O)OC(C)(C)C)ccc3C[C@H]2C(=O)NO)cc1
InChIKey: PNICWAPKRSLYIU-BTYIYWSLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 2 nM (pChEMBL 8.699999809265137)
Descriptors: MW 548.62, ALogP 2.17, HBA 8, HBD 4, PSA 163.37, QED 0.3
Compound (SMILES): O=C(O)[C@H]1Cc2c([nH]c3ccccc23)CN1S(=O)(=O)c1ccc(Oc2ccccc2)cc1
InChIKey: YDDLGJKZEJWWDF-HSZRJFAPSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 100 nM (pChEMBL 7)
Descriptors: MW 448.5, ALogP 4.16, HBA 4, HBD 2, PSA 99.7, QED 0.48
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3ncn(C)c3C[C@@H]2C(=O)O)cc1
InChIKey: FSKXYSMYBLXDDL-CQSZACIVSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 10000 nM (pChEMBL 5)
Descriptors: MW 351.38, ALogP 0.63, HBA 6, HBD 1, PSA 101.73, QED 0.87
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@H]21
InChIKey: DMJWENQHWZZWDF-IEBWSBKVSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to displace [3H]-SCH- 23390 against Dopamine receptor D1
Measurement: Ki = 898 nM (pChEMBL 6.050000190734863)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc(N)c(Cl)cc1C(=O)OC1CC2CCC1N(C)C2
InChIKey: FHXPPFXANSSYNK-UHFFFAOYSA-N
Target: 5-hydroxytryptamine receptor 4 (SINGLE PROTEIN), Cavia porcellus
UniProt: O70528
Assay: Binding affinity towards 5-hydroxytryptamine 4 receptor in striatum membranes of guinea-pig brain was evaluated
Measurement: IC50 >> 1000 nM (pChEMBL 6)
Descriptors: MW 324.81, ALogP 2.57, HBA 5, HBD 1, PSA 64.79, QED 0.68
Compound (SMILES): c1ccc(Nc2nccc(-c3cccnc3)n2)cc1
InChIKey: IJAJKPWVXDRQIB-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 1800 nM (pChEMBL 5.75)
Descriptors: MW 248.29, ALogP 3.28, HBA 4, HBD 1, PSA 50.7, QED 0.77
Compound (SMILES): Clc1cccc(Nc2nccc(-c3cccnc3)n2)c1
InChIKey: MUKRZDJVCRWCLZ-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 1500 nM (pChEMBL 5.820000171661377)
Descriptors: MW 282.73, ALogP 3.94, HBA 4, HBD 1, PSA 50.7, QED 0.79
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(O)CN(CCO)CCO
InChIKey: OAZGLXFQIVEFTB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 5 nM (pChEMBL 8.300000190734863)
Descriptors: MW 480.92, ALogP 2.2, HBA 9, HBD 4, PSA 120.2, QED 0.31
Compound (SMILES): O=C(Nc1cccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)c1)c1ccccc1O
InChIKey: JROHDXNIWULULC-HXUWFJFHSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 467.5, ALogP 2.27, HBA 6, HBD 4, PSA 136.04, QED 0.34
Compound (SMILES): CCCCCCCCCCCCCCCCS(=O)(=O)N1Cc2ccccc2C[C@@H]1C(=O)NO
InChIKey: ICZVHRMXNBNXEY-RUZDIDTESA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 3000 nM (pChEMBL 5.519999980926514)
Descriptors: MW 480.72, ALogP 5.73, HBA 4, HBD 2, PSA 86.71, QED 0.17
Compound (SMILES): C[C@@H]1O[C@@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-KZYPOYLOSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against m-AcChR subtype M1 of rat cerebral cortex.
Measurement: Ki = 2900 nM (pChEMBL 5.539999961853027)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): C[C@H]1O[C@H](C[N+](C)(C)C)CC1=O.[I-]
InChIKey: NKTABTULGYDLJD-WLYNEOFISA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against m-AcChR subtype M1 of rat cerebral cortex.
Measurement: Ki = 42000 nM (pChEMBL 4.380000114440918)
Descriptors: MW 172.25, ALogP 0.44, HBA 2, HBD 0, PSA 26.3, QED 0.56
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2C2c3ccccc3CCC21
InChIKey: DMJWENQHWZZWDF-UHFFFAOYSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 3.3 nM (pChEMBL 8.479999542236328)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-HKUYNNGSSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to displace [3H]-SCH- 23390 against Dopamine receptor D1
Measurement: Ki = 531 nM (pChEMBL 6.28000020980835)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): COc1cc2c(cc1O)[C@@H]1c3ccccc3CC[C@@H]1N(C)CC2
InChIKey: JJXGGSUCGLJFTO-PXNSSMCTSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P18901
Assay: Inhibition of [3H]SCH-23390 binding to rat striatal homogenate dopamine receptor D1
Measurement: Ki = 4197 nM (pChEMBL 5.380000114440918)
Descriptors: MW 309.41, ALogP 3.34, HBA 3, HBD 1, PSA 32.7, QED 0.88
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCN1CCOCC1
InChIKey: XGALLCVXEZPNRQ-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: Inhibition of Epidermal Growth Factor Receptor (EGFR) autophosphorylation
Measurement: IC50 = 515 nM (pChEMBL 6.289999961853027)
Descriptors: MW 446.91, ALogP 4.28, HBA 7, HBD 1, PSA 68.74, QED 0.52
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCN(C)C
InChIKey: CBVZLUIKUXDQLU-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 7 nM (pChEMBL 8.149999618530273)
Descriptors: MW 390.85, ALogP 4.11, HBA 6, HBD 1, PSA 59.51, QED 0.65
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccc(Cl)cc3)n2)c1
InChIKey: YWEZKJXXUFLVIU-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 > 50000 nM (pChEMBL 4.301000118255615)
Descriptors: MW 397.76, ALogP 5.78, HBA 4, HBD 1, PSA 47.04, QED 0.54
Compound (SMILES): COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCn1ccnc1
InChIKey: XXBDUYQPZRPNMB-UHFFFAOYSA-N
Target: Epidermal growth factor receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P00533
Assay: In vitro inhibitory activity against Epidermal growth factor receptor (EGFR-TK) from A431 vulval squamous carcinoma cells using TKI assay
Measurement: IC50 = 66 nM (pChEMBL 7.179999828338623)
Descriptors: MW 413.84, ALogP 4.45, HBA 7, HBD 1, PSA 74.09, QED 0.48
Compound (SMILES): CCCCN(C)C(=O)[C@H](CC1CCCCC1)NC(=O)[C@H](CC(C)C)NC(=O)Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIKey: PBSZXFLOLBJNJU-DQEYMECFSA-N
Target: Gamma-secretase (PROTEIN COMPLEX), Homo sapiens
UniProt: P49810
Assay: Inhibition of gamma-secretase activity in H4 human neuroglioma cells by measuring amyloid beta production
Measurement: IC50 = 408 nM (pChEMBL 6.389999866485596)
Descriptors: MW 607.68, ALogP 6.51, HBA 3, HBD 2, PSA 78.51, QED 0.25
Compound (SMILES): N#Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: FIKCUNQQOIUGKX-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Binding affinity to adrenergic alpha1A receptor (unknown origin)
Measurement: Ki = 169.82 nM (pChEMBL 6.769999980926514)
Descriptors: MW 380.49, ALogP 2.39, HBA 5, HBD 0, PSA 67.65, QED 0.75
Compound (SMILES): O=C1CC2(CCC2)CC(=O)N1CCN1CCN(c2cc(Cl)ccc2Cl)CC1
InChIKey: VRQYVXIQZGEPQK-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 119.6 nM (pChEMBL 6.920000076293945)
Descriptors: MW 410.35, ALogP 3.43, HBA 4, HBD 0, PSA 43.86, QED 0.71
Compound (SMILES): CC1CN(c2ccccc2[N+](=O)[O-])CCN1CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: NBTWKPSAPGBCCD-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 596.93 nM (pChEMBL 6.21999979019165)
Descriptors: MW 414.51, ALogP 2.81, HBA 6, HBD 0, PSA 87, QED 0.42
Compound (SMILES): CC1CN(c2ccccc2[N+](=O)[O-])CC(C)N1CCN1C(=O)CC2(CCCC2)CC1=O
InChIKey: BFZPCLNPQUOCAP-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki > 1000 nM (pChEMBL 6)
Descriptors: MW 428.53, ALogP 3.2, HBA 6, HBD 0, PSA 87, QED 0.41
Compound (SMILES): CNC(COCc1cc(C)cc(C)c1)C(c1ccccc1)c1ccccc1
InChIKey: BVMNQSAYSSXTLM-UHFFFAOYSA-N
Target: Substance-P receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P25103
Assay: Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by the displacement of [125 I] substance P
Measurement: IC50 = 6.8 nM (pChEMBL 8.170000076293945)
Descriptors: MW 359.51, ALogP 5.24, HBA 2, HBD 1, PSA 21.26, QED 0.59
Compound (SMILES): CN1CCc2cc(Cl)c(O)cc2[C@H]2c3ccccc3CC[C@@H]21
InChIKey: DMJWENQHWZZWDF-PKOBYXMFSA-N
Target: D(1A) dopamine receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P21728
Assay: Binding affinity to displace [3H]-SCH- 23390 against Dopamine receptor D1
Measurement: Ki = 1.9 nM (pChEMBL 8.720000267028809)
Descriptors: MW 313.83, ALogP 3.98, HBA 2, HBD 1, PSA 23.47, QED 0.79
Compound (SMILES): Nc1ccc2cc3ccc(N)cc3nc2c1
InChIKey: WDVSHHCDHLJJJR-UHFFFAOYSA-N
Target: Prelamin-A/C (SINGLE PROTEIN), Homo sapiens
UniProt: P02545
Assay: PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) 
Measurement: Potency = 12589.3 nM (pChEMBL 4.900000095367432)
Descriptors: MW 209.25, ALogP 2.55, HBA 3, HBD 2, PSA 64.93, QED 0.44
Compound (SMILES): O=C(Nc1cccc(Nc2nccc(-c3cccnc3)n2)c1)c1ccncc1
InChIKey: MZJIJJIHVGGOAC-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 500 nM (pChEMBL 6.300000190734863)
Descriptors: MW 368.4, ALogP 3.93, HBA 6, HBD 2, PSA 92.69, QED 0.55
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIKey: JRIJKAXXNHPPNJ-UHFFFAOYSA-N
Target: Alpha-1D adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P23944
Assay: Binding affinity to the adrenergic receptor alpha-1D of rat aorta
Measurement: Ki = 15.34 nM (pChEMBL 7.809999942779541)
Descriptors: MW 400.48, ALogP 2.43, HBA 6, HBD 0, PSA 87, QED 0.43
Compound (SMILES): COCC1=C(C(=O)OC)[C@H](c2ccc(F)c(F)c2)N(C(=O)N[C@H]2CC[C@H](N3CCC(C#N)(c4ccccc4)CC3)C2)C(=O)N1
InChIKey: UMVYPFAJDLQOIO-LXWOLXCRSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Homo sapiens
UniProt: P35348
Assay: Displacement of [125I]HEAT from human Alpha-1A adrenergic receptor stably expressed in CHO cells
Measurement: Ki = 2.3 nM (pChEMBL 8.640000343322754)
Descriptors: MW 607.66, ALogP 4.29, HBA 7, HBD 2, PSA 124, QED 0.45
Compound (SMILES): COc1ccc(OC(=O)Nc2cccc(S(=O)(=O)N3Cc4ccccc4C[C@@H]3C(=O)NO)c2)cc1
InChIKey: IGJDRNDPWLIBBQ-JOCHJYFZSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 200 nM (pChEMBL 6.699999809265137)
Descriptors: MW 497.53, ALogP 2.93, HBA 7, HBD 3, PSA 134.27, QED 0.35
Compound (SMILES): Cc1ccccc1N1CCN(CCN2C(=O)CC3(CCCC3)CC2=O)CC1
InChIKey: GUUIENZLFCYGEL-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 584.16 nM (pChEMBL 6.230000019073486)
Descriptors: MW 369.51, ALogP 2.83, HBA 4, HBD 0, PSA 43.86, QED 0.77
Compound (SMILES): COc1ccc(S(=O)(=O)N2Cc3cc([N+](=O)[O-])ccc3C[C@@H]2C(=O)NO)cc1
InChIKey: CCOMNSWISYQLEX-MRXNPFEDSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 8 nM (pChEMBL 8.100000381469727)
Descriptors: MW 407.4, ALogP 1.22, HBA 7, HBD 2, PSA 139.08, QED 0.43
Compound (SMILES): O=C1CC2(CCCC2)CC(=O)N1CCN1CCC(c2ccccc2Cl)CC1
InChIKey: QGNJCJCADQNVJR-UHFFFAOYSA-N
Target: Alpha-1A adrenergic receptor (SINGLE PROTEIN), Rattus norvegicus
UniProt: P43140
Assay: In vitro binding affinity towards alpha-1A adrenergic receptor through displacement of [3H]prazosin in epididymal rat vas deferens.
Measurement: Ki = 2.01 nM (pChEMBL 8.699999809265137)
Descriptors: MW 388.94, ALogP 4.23, HBA 3, HBD 0, PSA 40.62, QED 0.72
Compound (SMILES): C[C@@H]1O[C@H](C[N+](C)(C)C)C[C@H]1O.[I-]
InChIKey: PMFYONXEPDMBPE-CTERPIQNSA-M
Target: Muscarinic acetylcholine receptor M1 (SINGLE PROTEIN), Rattus norvegicus
UniProt: P08482
Assay: Binding affinity against muscarinic acetylcholine receptor M1 of rat cerebral cortex.
Measurement: Ki = 15000 nM (pChEMBL 4.820000171661377)
Descriptors: MW 174.26, ALogP 0.23, HBA 2, HBD 1, PSA 29.46, QED 0.61
Compound (SMILES): FC(F)C(F)(F)Oc1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: RUZDLQFYMAFCOE-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 > 100000 nM (pChEMBL 4)
Descriptors: MW 364.3, ALogP 4.52, HBA 5, HBD 1, PSA 59.93, QED 0.65
Compound (SMILES): O=[N+]([O-])c1cccc(Nc2nccc(-c3ccncc3)n2)c1
InChIKey: WLGHWBDELZLKGW-UHFFFAOYSA-N
Target: Tyrosine-protein kinase ABL1 (SINGLE PROTEIN), Homo sapiens
UniProt: P00519
Assay: Inhibition of v-Abl tyrosine kinase.
Measurement: IC50 = 61000 nM (pChEMBL 4.210000038146973)
Descriptors: MW 293.29, ALogP 3.19, HBA 6, HBD 1, PSA 93.84, QED 0.59
Compound (SMILES): CCOC(=O)Nc1ccc(S(=O)(=O)N2Cc3ccccc3C[C@@H]2C(=O)NO)cc1
InChIKey: BLDIAFCHXVRHEP-QGZVFWFLSA-N
Target: Neutrophil collagenase (SINGLE PROTEIN), Homo sapiens
UniProt: P22894
Assay: Inhibition of human neutrophil collagenase [Matrix Metalloprotease-8, MMP-8]
Measurement: IC50 = 30 nM (pChEMBL 7.519999980926514)
Descriptors: MW 419.46, ALogP 1.88, HBA 6, HBD 3, PSA 125.04, QED 0.5